/Frequency FeH2O2-2H2O

JOB |

Atomic coordinates [Å]

125
/Frequency FeH2O2-2H2O
Fe	-0.003547	0.026609	1.662095
Fe	-0.001613	0.009504	-1.622778
C	1.132950	-2.699787	1.710026
C	-2.728987	-1.107748	-1.781122
N	1.361439	-1.349228	1.756142
N	-1.925602	0.004436	-1.819619
C	2.700368	-1.141632	1.698783
C	-2.734295	1.100162	-1.773981
C	3.398908	-2.428911	1.629865
C	-4.127152	0.686911	-1.716184
C	4.741828	-2.750520	1.528941
C	-5.310039	1.410402	-1.626053
H	5.498323	-1.977233	1.509595
H	-5.297808	2.492190	-1.608192
C	5.064882	-4.097193	1.439176
C	-6.488089	0.689380	-1.546723
H	6.102698	-4.394567	1.358625
H	-7.433034	1.212885	-1.474913
C	4.073138	-5.083023	1.448469
C	-6.485446	-0.713539	-1.557557
C	2.729036	-4.751732	1.546936
C	-5.304900	-1.429604	-1.645081
H	1.951854	-5.504310	1.541726
H	-5.289771	-2.511427	-1.642370
C	2.415033	-3.406324	1.638843
C	-4.123908	-0.701779	-1.724405
N	3.342483	0.001968	1.676427
N	-2.375836	2.365553	-1.748709
C	2.704271	1.164774	1.692925
C	-1.115416	2.734479	-1.768465
N	1.377492	1.385618	1.730376
N	-0.008741	1.935086	-1.812348
C	1.164286	2.747468	1.693263
C	1.092312	2.747261	-1.763451
C	2.453377	3.431364	1.637905
C	0.674803	4.138205	-1.696954
C	2.795389	4.772862	1.556279
C	1.393265	5.323864	-1.601778
H	2.032597	5.540275	1.545535
H	2.475199	5.316649	-1.588433
C	4.144653	5.079976	1.475006
C	0.667503	6.498180	-1.511328
H	4.454437	6.115335	1.409473
H	1.187499	7.444755	-1.434942
C	5.121089	4.076334	1.473911
C	-0.735473	6.490300	-1.515875
H	6.164649	4.356412	1.406654
H	-1.266881	7.430717	-1.442389
C	4.773350	2.737049	1.554151
C	-1.446708	5.307483	-1.610061
H	5.516504	1.950758	1.541711
H	-2.528448	5.287461	-1.603047
C	3.422218	2.436255	1.637390
C	-0.713968	4.130315	-1.701579
N	0.026560	3.374819	1.678720
N	2.352674	2.387507	-1.742217
C	-1.149306	2.745105	1.684427
C	2.724885	1.123917	-1.768922
N	-1.374344	1.409845	1.712319
N	1.925335	0.017264	-1.807335
C	-2.722885	1.200253	1.666767
C	2.737585	-1.083156	-1.767719
C	-3.407451	2.471124	1.617970
C	4.125792	-0.666961	-1.713998
C	-4.756867	2.816353	1.549527
C	5.314943	-1.384842	-1.636249
H	-5.522190	2.051345	1.526814
H	5.308636	-2.466891	-1.626486
C	-5.069790	4.160073	1.500297
C	6.489363	-0.659826	-1.560413
H	-6.106746	4.466915	1.447999
H	7.437133	-1.179631	-1.498606
C	-4.067091	5.146775	1.517909
C	6.481476	0.744491	-1.562752
H	-4.355219	6.189606	1.478407
H	7.423121	1.275393	-1.502017
C	-2.730131	4.808160	1.581877
C	5.298634	1.455348	-1.640234
H	-1.949785	5.558120	1.583771
H	5.279531	2.537183	-1.633373
C	-2.411040	3.450948	1.632624
C	4.117969	0.723495	-1.716648
N	-3.355423	0.034590	1.655840
N	2.374612	-2.346934	-1.744959
C	-2.744347	-1.119076	1.681070
C	1.116476	-2.719834	-1.769007
N	-1.380964	-1.348077	1.741009
N	0.004427	-1.916503	-1.809863
C	-1.176606	-2.674288	1.699614
C	-1.090597	-2.724895	-1.772363
C	-2.449286	-3.375718	1.625512
C	-0.678771	-4.114686	-1.713879
C	-2.764175	-4.725989	1.537626
C	-1.402015	-5.300146	-1.632747
H	-1.984664	-5.476429	1.532497
H	-2.483946	-5.288636	-1.621763
C	-4.103383	-5.060949	1.444868
C	-0.682025	-6.477456	-1.553481
H	-4.392876	-6.101778	1.375270
H	-1.205609	-7.422852	-1.488328
C	-5.099930	-4.073919	1.438553
C	0.722180	-6.474746	-1.556129
C	-4.783136	-2.729526	1.522491
C	1.438260	-5.295034	-1.635939
H	-5.545533	-1.961693	1.503298
H	2.520192	-5.280907	-1.629340
C	-3.437199	-2.395451	1.617691
C	0.711616	-4.111450	-1.714786
N	-0.009929	-3.323346	1.689006
N	-2.359774	-2.362936	-1.756471
N	-0.004918	0.012378	0.007120
H	4.363749	-6.123258	1.374298
H	-7.428591	-1.241437	-1.494032
H	-6.137245	-4.375113	1.363463
H	1.249339	-7.418385	-1.493199
O	0.261493	1.269667	4.460963
O	-0.075618	0.000340	3.884396
H	0.867370	1.003577	5.166060
H	-1.025280	-0.112081	4.195696
O	-2.562110	-0.029538	4.772452
H	-2.685172	0.939705	4.865610
H	-3.210013	-0.309994	4.114212
O	-2.286176	2.714728	4.880462
H	-2.643888	3.229901	4.146020
H	-1.351257	2.580812	4.664203

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	6
Charge	0

Bond distances

Atom1	Atom2	Distance
Fe1	N31	1.938772
Fe1	N111	1.655037
Fe1	N5	1.940350
Fe1	N87	1.947631
Fe1	N59	1.948063
Fe2	N60	1.935782
Fe2	N88	1.935081
Fe2	N111	1.629904
Fe2	N32	1.934904
Fe2	N6	1.934039
C3	N109	1.302091
C3	N5	1.370527
C3	C25	1.465605
C4	C26	1.453902
C4	N6	1.372539
C4	N110	1.308596
N5	C7	1.356140
N6	C8	1.362601
C7	N27	1.311729
C7	C9	1.466218
C8	N28	1.315426
C8	C10	1.454018
C9	C11	1.384577
C9	C25	1.386877
C10	C12	1.389527
C10	C26	1.388718
C11	C15	1.387786
C11	H13	1.081957
C12	H14	1.082005
C12	C16	1.383462
C15	C19	1.398393
C15	H17	1.082581
C16	H18	1.082652
C16	C20	1.402963
C19	H112	1.082610
C19	C21	1.387826
C20	H113	1.082698
C20	C22	1.383509
C21	C25	1.384618
C21	H23	1.081856
C22	H24	1.081932
C22	C26	1.389519
N27	C29	1.326539
N28	C30	1.313452
C29	C53	1.461231
C29	N31	1.345555
C30	C54	1.453957
C30	N32	1.365901
N31	C33	1.378938
N32	C34	1.369064
C33	C35	1.460320
C33	N55	1.299308
C34	C36	1.453775
C34	N56	1.310872
C35	C53	1.388847
C35	C37	1.386814
C36	C38	1.389616
C36	C54	1.388801
C37	C41	1.386159
C37	H39	1.082077
C38	H40	1.082040
C38	C42	1.383448
C41	H43	1.082695
C41	C45	1.400259
C42	H44	1.082698
C42	C46	1.403005
C45	C49	1.386018
C45	H47	1.082582
C46	H48	1.082672
C46	C50	1.383395
C49	C53	1.386710
C49	H51	1.081983
C50	H52	1.081948
C50	C54	1.389607
N55	C57	1.333879
N56	C58	1.317541
C57	C81	1.446676
C57	N59	1.354378
C58	C82	1.450432
C58	N60	1.365810
N59	C61	1.365491
N60	C62	1.368300
C61	N83	1.326271
C61	C63	1.444342
C62	N84	1.315067
C62	C64	1.450249
C63	C65	1.394558
C63	C81	1.397535
C64	C66	1.391215
C64	C82	1.390481
C65	C69	1.380553
C65	H67	1.082346
C66	H68	1.082111
C66	C70	1.382267
C69	C73	1.406875
C69	H71	1.082666
C70	H72	1.082721
C70	C74	1.404341
C73	C77	1.380657
C73	H75	1.082624
C74	H76	1.082701
C74	C78	1.382185
C77	C81	1.395141
C77	H79	1.082305
C78	H80	1.082025
C78	C82	1.391193
N83	C85	1.305755
N84	C86	1.312455
C85	N87	1.383780
C85	C107	1.453683
C86	N88	1.372466
C86	C108	1.450326
N87	C89	1.342502
N88	C90	1.361610
C89	N109	1.335112
C89	C91	1.455063
C90	C92	1.450703
C90	N110	1.319878
C91	C93	1.389284
C91	C107	1.391746
C92	C94	1.391035
C92	C108	1.390391
C93	C97	1.383575
C93	H95	1.082046
C94	H96	1.082048
C94	C98	1.382291
C97	H99	1.082578
C97	C101	1.402631
C98	H100	1.082663
C98	C102	1.404210
C101	C103	1.383762
C101	H114	1.082764
C102	H115	1.082733
C102	C104	1.382339
C103	C107	1.390042
C103	H105	1.082213
C104	C108	1.391079
C104	H106	1.082044
O116	H118	0.966981
O116	O117	1.434317
O117	H119	1.005686
O120	H122	0.965253
O120	H121	0.981455
O123	H124	0.965798
O123	H125	0.968904

Total SCF energy

	Value	Units
Total Energy	-6217.40533980495911	Eh
Nuclear Repulsion	19886.38773195360773	Eh
Electronic Energy	-26103.79298698683488	Eh
One Electron Energy	-48188.07226673605328	Eh
Two Electron Energy	22084.27927974921840	Eh
Potential Energy	-12402.99974037345419	Eh
Kinetic Energy	6185.59440056849508	Eh
Virial Ratio	2.00514274573734

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.412644014	7.595471935	0.182827921
y	5.169591962	-4.988387952	0.181204010
z	17.897861582	-17.579269740	0.318591843
μ [Debye]			1.041088018

Broken symmetry magnetic coupling analysis

Field	Value	Units
Broken symmetry S(High-Spin)	2.5
S**2(High-Spin)	9.6659
S**2(BrokenSym)	1.6047
E(High-spin)	-6217.405340	Eh
E(BrokenSym)	-6217.495124	Eh
E(High-Spin)-E(BrokenSym)	19703.480	cm-1

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-6217.4053398	Eh
Dispersion correction	-0.46118982	Eh
Final Single Point Energy	-6217.9563136	Eh
Nuclear Repulsion	19886.38773195	Eh
<S^2>	1.605	(expected value: 0.75)

JOB |

Atomic coordinates [Å]

125
/Frequency FeH2O2-2H2O
Fe	-0.003547	0.026609	1.662095
Fe	-0.001613	0.009504	-1.622778
C	1.132950	-2.699787	1.710026
C	-2.728987	-1.107748	-1.781122
N	1.361439	-1.349228	1.756142
N	-1.925602	0.004436	-1.819619
C	2.700368	-1.141632	1.698783
C	-2.734295	1.100162	-1.773981
C	3.398908	-2.428911	1.629865
C	-4.127152	0.686911	-1.716184
C	4.741828	-2.750520	1.528941
C	-5.310039	1.410402	-1.626053
H	5.498323	-1.977233	1.509595
H	-5.297808	2.492190	-1.608192
C	5.064882	-4.097193	1.439176
C	-6.488089	0.689380	-1.546723
H	6.102698	-4.394567	1.358625
H	-7.433034	1.212885	-1.474913
C	4.073138	-5.083023	1.448469
C	-6.485446	-0.713539	-1.557557
C	2.729036	-4.751732	1.546936
C	-5.304900	-1.429604	-1.645081
H	1.951854	-5.504310	1.541726
H	-5.289771	-2.511427	-1.642370
C	2.415033	-3.406324	1.638843
C	-4.123908	-0.701779	-1.724405
N	3.342483	0.001968	1.676427
N	-2.375836	2.365553	-1.748709
C	2.704271	1.164774	1.692925
C	-1.115416	2.734479	-1.768465
N	1.377492	1.385618	1.730376
N	-0.008741	1.935086	-1.812348
C	1.164286	2.747468	1.693263
C	1.092312	2.747261	-1.763451
C	2.453377	3.431364	1.637905
C	0.674803	4.138205	-1.696954
C	2.795389	4.772862	1.556279
C	1.393265	5.323864	-1.601778
H	2.032597	5.540275	1.545535
H	2.475199	5.316649	-1.588433
C	4.144653	5.079976	1.475006
C	0.667503	6.498180	-1.511328
H	4.454437	6.115335	1.409473
H	1.187499	7.444755	-1.434942
C	5.121089	4.076334	1.473911
C	-0.735473	6.490300	-1.515875
H	6.164649	4.356412	1.406654
H	-1.266881	7.430717	-1.442389
C	4.773350	2.737049	1.554151
C	-1.446708	5.307483	-1.610061
H	5.516504	1.950758	1.541711
H	-2.528448	5.287461	-1.603047
C	3.422218	2.436255	1.637390
C	-0.713968	4.130315	-1.701579
N	0.026560	3.374819	1.678720
N	2.352674	2.387507	-1.742217
C	-1.149306	2.745105	1.684427
C	2.724885	1.123917	-1.768922
N	-1.374344	1.409845	1.712319
N	1.925335	0.017264	-1.807335
C	-2.722885	1.200253	1.666767
C	2.737585	-1.083156	-1.767719
C	-3.407451	2.471124	1.617970
C	4.125792	-0.666961	-1.713998
C	-4.756867	2.816353	1.549527
C	5.314943	-1.384842	-1.636249
H	-5.522190	2.051345	1.526814
H	5.308636	-2.466891	-1.626486
C	-5.069790	4.160073	1.500297
C	6.489363	-0.659826	-1.560413
H	-6.106746	4.466915	1.447999
H	7.437133	-1.179631	-1.498606
C	-4.067091	5.146775	1.517909
C	6.481476	0.744491	-1.562752
H	-4.355219	6.189606	1.478407
H	7.423121	1.275393	-1.502017
C	-2.730131	4.808160	1.581877
C	5.298634	1.455348	-1.640234
H	-1.949785	5.558120	1.583771
H	5.279531	2.537183	-1.633373
C	-2.411040	3.450948	1.632624
C	4.117969	0.723495	-1.716648
N	-3.355423	0.034590	1.655840
N	2.374612	-2.346934	-1.744959
C	-2.744347	-1.119076	1.681070
C	1.116476	-2.719834	-1.769007
N	-1.380964	-1.348077	1.741009
N	0.004427	-1.916503	-1.809863
C	-1.176606	-2.674288	1.699614
C	-1.090597	-2.724895	-1.772363
C	-2.449286	-3.375718	1.625512
C	-0.678771	-4.114686	-1.713879
C	-2.764175	-4.725989	1.537626
C	-1.402015	-5.300146	-1.632747
H	-1.984664	-5.476429	1.532497
H	-2.483946	-5.288636	-1.621763
C	-4.103383	-5.060949	1.444868
C	-0.682025	-6.477456	-1.553481
H	-4.392876	-6.101778	1.375270
H	-1.205609	-7.422852	-1.488328
C	-5.099930	-4.073919	1.438553
C	0.722180	-6.474746	-1.556129
C	-4.783136	-2.729526	1.522491
C	1.438260	-5.295034	-1.635939
H	-5.545533	-1.961693	1.503298
H	2.520192	-5.280907	-1.629340
C	-3.437199	-2.395451	1.617691
C	0.711616	-4.111450	-1.714786
N	-0.009929	-3.323346	1.689006
N	-2.359774	-2.362936	-1.756471
N	-0.004918	0.012378	0.007120
H	4.363749	-6.123258	1.374298
H	-7.428591	-1.241437	-1.494032
H	-6.137245	-4.375113	1.363463
H	1.249339	-7.418385	-1.493199
O	0.261493	1.269667	4.460963
O	-0.075618	0.000340	3.884396
H	0.867370	1.003577	5.166060
H	-1.025280	-0.112081	4.195696
O	-2.562110	-0.029538	4.772452
H	-2.685172	0.939705	4.865610
H	-3.210013	-0.309994	4.114212
O	-2.286176	2.714728	4.880462
H	-2.643888	3.229901	4.146020
H	-1.351257	2.580812	4.664203

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	4
Charge	0

Bond distances

Atom1	Atom2	Distance
Fe1	N31	1.938772
Fe1	N111	1.655037
Fe1	N5	1.940350
Fe1	N87	1.947631
Fe1	N59	1.948063
Fe2	N60	1.935782
Fe2	N88	1.935081
Fe2	N111	1.629904
Fe2	N32	1.934904
Fe2	N6	1.934039
C3	N109	1.302091
C3	N5	1.370527
C3	C25	1.465605
C4	C26	1.453902
C4	N6	1.372539
C4	N110	1.308596
N5	C7	1.356140
N6	C8	1.362601
C7	N27	1.311729
C7	C9	1.466218
C8	N28	1.315426
C8	C10	1.454018
C9	C11	1.384577
C9	C25	1.386877
C10	C12	1.389527
C10	C26	1.388718
C11	C15	1.387786
C11	H13	1.081957
C12	H14	1.082005
C12	C16	1.383462
C15	C19	1.398393
C15	H17	1.082581
C16	H18	1.082652
C16	C20	1.402963
C19	H112	1.082610
C19	C21	1.387826
C20	H113	1.082698
C20	C22	1.383509
C21	C25	1.384618
C21	H23	1.081856
C22	H24	1.081932
C22	C26	1.389519
N27	C29	1.326539
N28	C30	1.313452
C29	C53	1.461231
C29	N31	1.345555
C30	C54	1.453957
C30	N32	1.365901
N31	C33	1.378938
N32	C34	1.369064
C33	C35	1.460320
C33	N55	1.299308
C34	C36	1.453775
C34	N56	1.310872
C35	C53	1.388847
C35	C37	1.386814
C36	C38	1.389616
C36	C54	1.388801
C37	C41	1.386159
C37	H39	1.082077
C38	H40	1.082040
C38	C42	1.383448
C41	H43	1.082695
C41	C45	1.400259
C42	H44	1.082698
C42	C46	1.403005
C45	C49	1.386018
C45	H47	1.082582
C46	H48	1.082672
C46	C50	1.383395
C49	C53	1.386710
C49	H51	1.081983
C50	H52	1.081948
C50	C54	1.389607
N55	C57	1.333879
N56	C58	1.317541
C57	C81	1.446676
C57	N59	1.354378
C58	C82	1.450432
C58	N60	1.365810
N59	C61	1.365491
N60	C62	1.368300
C61	N83	1.326271
C61	C63	1.444342
C62	N84	1.315067
C62	C64	1.450249
C63	C65	1.394558
C63	C81	1.397535
C64	C66	1.391215
C64	C82	1.390481
C65	C69	1.380553
C65	H67	1.082346
C66	H68	1.082111
C66	C70	1.382267
C69	C73	1.406875
C69	H71	1.082666
C70	H72	1.082721
C70	C74	1.404341
C73	C77	1.380657
C73	H75	1.082624
C74	H76	1.082701
C74	C78	1.382185
C77	C81	1.395141
C77	H79	1.082305
C78	H80	1.082025
C78	C82	1.391193
N83	C85	1.305755
N84	C86	1.312455
C85	N87	1.383780
C85	C107	1.453683
C86	N88	1.372466
C86	C108	1.450326
N87	C89	1.342502
N88	C90	1.361610
C89	N109	1.335112
C89	C91	1.455063
C90	C92	1.450703
C90	N110	1.319878
C91	C93	1.389284
C91	C107	1.391746
C92	C94	1.391035
C92	C108	1.390391
C93	C97	1.383575
C93	H95	1.082046
C94	H96	1.082048
C94	C98	1.382291
C97	H99	1.082578
C97	C101	1.402631
C98	H100	1.082663
C98	C102	1.404210
C101	C103	1.383762
C101	H114	1.082764
C102	H115	1.082733
C102	C104	1.382339
C103	C107	1.390042
C103	H105	1.082213
C104	C108	1.391079
C104	H106	1.082044
O116	H118	0.966981
O116	O117	1.434317
O117	H119	1.005686
O120	H122	0.965253
O120	H121	0.981455
O123	H124	0.965798
O123	H125	0.968904

Total SCF energy

	Value	Units
Total Energy	-6217.45602343440623	Eh
Nuclear Repulsion	19886.38773195360773	Eh
Electronic Energy	-26103.84366928275267	Eh
One Electron Energy	-48187.36035724158864	Eh
Two Electron Energy	22083.51668795883597	Eh
Potential Energy	-12402.88533797957280	Eh
Kinetic Energy	6185.42931454516656	Eh
Virial Ratio	2.00517776653173

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.412644014	7.590743563	0.178099549
y	5.169591962	-4.984675309	0.184916653
z	17.897861582	-17.579097916	0.318763666
μ [Debye]			1.040349857

Broken symmetry magnetic coupling analysis

Field	Value	Units
Broken symmetry S(High-Spin)	1.5
S**2(High-Spin)	4.6341
S**2(BrokenSym)	1.6044
E(High-spin)	-6217.456023	Eh
E(BrokenSym)	-6217.495097	Eh
E(High-Spin)-E(BrokenSym)	8574.799	cm-1

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-6217.45602343	Eh
Dispersion correction	-0.46118982	Eh
Final Single Point Energy	-6217.95628653	Eh
Nuclear Repulsion	19886.38773195	Eh
<S^2>	1.604	(expected value: 0.75)

JOB |

Atomic coordinates [Å]

125
/Frequency FeH2O2-2H2O
Fe	-0.003547	0.026609	1.662095
Fe	-0.001613	0.009504	-1.622778
C	1.132950	-2.699787	1.710026
C	-2.728987	-1.107748	-1.781122
N	1.361439	-1.349228	1.756142
N	-1.925602	0.004436	-1.819619
C	2.700368	-1.141632	1.698783
C	-2.734295	1.100162	-1.773981
C	3.398908	-2.428911	1.629865
C	-4.127152	0.686911	-1.716184
C	4.741828	-2.750520	1.528941
C	-5.310039	1.410402	-1.626053
H	5.498323	-1.977233	1.509595
H	-5.297808	2.492190	-1.608192
C	5.064882	-4.097193	1.439176
C	-6.488089	0.689380	-1.546723
H	6.102698	-4.394567	1.358625
H	-7.433034	1.212885	-1.474913
C	4.073138	-5.083023	1.448469
C	-6.485446	-0.713539	-1.557557
C	2.729036	-4.751732	1.546936
C	-5.304900	-1.429604	-1.645081
H	1.951854	-5.504310	1.541726
H	-5.289771	-2.511427	-1.642370
C	2.415033	-3.406324	1.638843
C	-4.123908	-0.701779	-1.724405
N	3.342483	0.001968	1.676427
N	-2.375836	2.365553	-1.748709
C	2.704271	1.164774	1.692925
C	-1.115416	2.734479	-1.768465
N	1.377492	1.385618	1.730376
N	-0.008741	1.935086	-1.812348
C	1.164286	2.747468	1.693263
C	1.092312	2.747261	-1.763451
C	2.453377	3.431364	1.637905
C	0.674803	4.138205	-1.696954
C	2.795389	4.772862	1.556279
C	1.393265	5.323864	-1.601778
H	2.032597	5.540275	1.545535
H	2.475199	5.316649	-1.588433
C	4.144653	5.079976	1.475006
C	0.667503	6.498180	-1.511328
H	4.454437	6.115335	1.409473
H	1.187499	7.444755	-1.434942
C	5.121089	4.076334	1.473911
C	-0.735473	6.490300	-1.515875
H	6.164649	4.356412	1.406654
H	-1.266881	7.430717	-1.442389
C	4.773350	2.737049	1.554151
C	-1.446708	5.307483	-1.610061
H	5.516504	1.950758	1.541711
H	-2.528448	5.287461	-1.603047
C	3.422218	2.436255	1.637390
C	-0.713968	4.130315	-1.701579
N	0.026560	3.374819	1.678720
N	2.352674	2.387507	-1.742217
C	-1.149306	2.745105	1.684427
C	2.724885	1.123917	-1.768922
N	-1.374344	1.409845	1.712319
N	1.925335	0.017264	-1.807335
C	-2.722885	1.200253	1.666767
C	2.737585	-1.083156	-1.767719
C	-3.407451	2.471124	1.617970
C	4.125792	-0.666961	-1.713998
C	-4.756867	2.816353	1.549527
C	5.314943	-1.384842	-1.636249
H	-5.522190	2.051345	1.526814
H	5.308636	-2.466891	-1.626486
C	-5.069790	4.160073	1.500297
C	6.489363	-0.659826	-1.560413
H	-6.106746	4.466915	1.447999
H	7.437133	-1.179631	-1.498606
C	-4.067091	5.146775	1.517909
C	6.481476	0.744491	-1.562752
H	-4.355219	6.189606	1.478407
H	7.423121	1.275393	-1.502017
C	-2.730131	4.808160	1.581877
C	5.298634	1.455348	-1.640234
H	-1.949785	5.558120	1.583771
H	5.279531	2.537183	-1.633373
C	-2.411040	3.450948	1.632624
C	4.117969	0.723495	-1.716648
N	-3.355423	0.034590	1.655840
N	2.374612	-2.346934	-1.744959
C	-2.744347	-1.119076	1.681070
C	1.116476	-2.719834	-1.769007
N	-1.380964	-1.348077	1.741009
N	0.004427	-1.916503	-1.809863
C	-1.176606	-2.674288	1.699614
C	-1.090597	-2.724895	-1.772363
C	-2.449286	-3.375718	1.625512
C	-0.678771	-4.114686	-1.713879
C	-2.764175	-4.725989	1.537626
C	-1.402015	-5.300146	-1.632747
H	-1.984664	-5.476429	1.532497
H	-2.483946	-5.288636	-1.621763
C	-4.103383	-5.060949	1.444868
C	-0.682025	-6.477456	-1.553481
H	-4.392876	-6.101778	1.375270
H	-1.205609	-7.422852	-1.488328
C	-5.099930	-4.073919	1.438553
C	0.722180	-6.474746	-1.556129
C	-4.783136	-2.729526	1.522491
C	1.438260	-5.295034	-1.635939
H	-5.545533	-1.961693	1.503298
H	2.520192	-5.280907	-1.629340
C	-3.437199	-2.395451	1.617691
C	0.711616	-4.111450	-1.714786
N	-0.009929	-3.323346	1.689006
N	-2.359774	-2.362936	-1.756471
N	-0.004918	0.012378	0.007120
H	4.363749	-6.123258	1.374298
H	-7.428591	-1.241437	-1.494032
H	-6.137245	-4.375113	1.363463
H	1.249339	-7.418385	-1.493199
O	0.261493	1.269667	4.460963
O	-0.075618	0.000340	3.884396
H	0.867370	1.003577	5.166060
H	-1.025280	-0.112081	4.195696
O	-2.562110	-0.029538	4.772452
H	-2.685172	0.939705	4.865610
H	-3.210013	-0.309994	4.114212
O	-2.286176	2.714728	4.880462
H	-2.643888	3.229901	4.146020
H	-1.351257	2.580812	4.664203

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	2
Charge	0

Bond distances

Atom1	Atom2	Distance
Fe1	N31	1.938772
Fe1	N111	1.655037
Fe1	N5	1.940350
Fe1	N87	1.947631
Fe1	N59	1.948063
Fe2	N60	1.935782
Fe2	N88	1.935081
Fe2	N111	1.629904
Fe2	N32	1.934904
Fe2	N6	1.934039
C3	N109	1.302091
C3	N5	1.370527
C3	C25	1.465605
C4	C26	1.453902
C4	N6	1.372539
C4	N110	1.308596
N5	C7	1.356140
N6	C8	1.362601
C7	N27	1.311729
C7	C9	1.466218
C8	N28	1.315426
C8	C10	1.454018
C9	C11	1.384577
C9	C25	1.386877
C10	C12	1.389527
C10	C26	1.388718
C11	C15	1.387786
C11	H13	1.081957
C12	H14	1.082005
C12	C16	1.383462
C15	C19	1.398393
C15	H17	1.082581
C16	H18	1.082652
C16	C20	1.402963
C19	H112	1.082610
C19	C21	1.387826
C20	H113	1.082698
C20	C22	1.383509
C21	C25	1.384618
C21	H23	1.081856
C22	H24	1.081932
C22	C26	1.389519
N27	C29	1.326539
N28	C30	1.313452
C29	C53	1.461231
C29	N31	1.345555
C30	C54	1.453957
C30	N32	1.365901
N31	C33	1.378938
N32	C34	1.369064
C33	C35	1.460320
C33	N55	1.299308
C34	C36	1.453775
C34	N56	1.310872
C35	C53	1.388847
C35	C37	1.386814
C36	C38	1.389616
C36	C54	1.388801
C37	C41	1.386159
C37	H39	1.082077
C38	H40	1.082040
C38	C42	1.383448
C41	H43	1.082695
C41	C45	1.400259
C42	H44	1.082698
C42	C46	1.403005
C45	C49	1.386018
C45	H47	1.082582
C46	H48	1.082672
C46	C50	1.383395
C49	C53	1.386710
C49	H51	1.081983
C50	H52	1.081948
C50	C54	1.389607
N55	C57	1.333879
N56	C58	1.317541
C57	C81	1.446676
C57	N59	1.354378
C58	C82	1.450432
C58	N60	1.365810
N59	C61	1.365491
N60	C62	1.368300
C61	N83	1.326271
C61	C63	1.444342
C62	N84	1.315067
C62	C64	1.450249
C63	C65	1.394558
C63	C81	1.397535
C64	C66	1.391215
C64	C82	1.390481
C65	C69	1.380553
C65	H67	1.082346
C66	H68	1.082111
C66	C70	1.382267
C69	C73	1.406875
C69	H71	1.082666
C70	H72	1.082721
C70	C74	1.404341
C73	C77	1.380657
C73	H75	1.082624
C74	H76	1.082701
C74	C78	1.382185
C77	C81	1.395141
C77	H79	1.082305
C78	H80	1.082025
C78	C82	1.391193
N83	C85	1.305755
N84	C86	1.312455
C85	N87	1.383780
C85	C107	1.453683
C86	N88	1.372466
C86	C108	1.450326
N87	C89	1.342502
N88	C90	1.361610
C89	N109	1.335112
C89	C91	1.455063
C90	C92	1.450703
C90	N110	1.319878
C91	C93	1.389284
C91	C107	1.391746
C92	C94	1.391035
C92	C108	1.390391
C93	C97	1.383575
C93	H95	1.082046
C94	H96	1.082048
C94	C98	1.382291
C97	H99	1.082578
C97	C101	1.402631
C98	H100	1.082663
C98	C102	1.404210
C101	C103	1.383762
C101	H114	1.082764
C102	H115	1.082733
C102	C104	1.382339
C103	C107	1.390042
C103	H105	1.082213
C104	C108	1.391079
C104	H106	1.082044
O116	H118	0.966981
O116	O117	1.434317
O117	H119	1.005686
O120	H122	0.965253
O120	H121	0.981455
O123	H124	0.965798
O123	H125	0.968904

Total SCF energy

	Value	Units
Total Energy	-6217.49507344148515	Eh
Nuclear Repulsion	19886.38773195360773	Eh
Electronic Energy	-26103.88276937148112	Eh
One Electron Energy	-48186.73452588569489	Eh
Two Electron Energy	22082.85175651421378	Eh
Potential Energy	-12402.82288435490773	Eh
Kinetic Energy	6185.32781091342349	Eh
Virial Ratio	2.00520057521791

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.412644014	7.590446625	0.177802611
y	5.169591962	-4.987694207	0.181897755
z	17.897861582	-17.579780445	0.318081137
μ [Debye]			1.035220910

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-6217.49507344	Eh
Dispersion correction	-0.46118982	Eh
Final Single Point Energy	-6217.95626326	Eh
Nuclear Repulsion	19886.38773195	Eh
<S^2>	1.603	(expected value: 0.75)

JOB |

Atomic coordinates [Å]

125
/Frequency FeH2O2-2H2O
Fe	0.009235	0.031682	1.601565
Fe	-0.006099	0.017361	-1.704342
C	1.165855	-2.715088	1.728850
C	-2.764256	-1.093498	-1.807705
N	1.397573	-1.362909	1.788045
N	-1.961441	0.021518	-1.882944
C	2.748696	-1.138375	1.714750
C	-2.760198	1.138850	-1.801526
C	3.442070	-2.419514	1.619367
C	-4.155416	0.729174	-1.695695
C	4.792478	-2.750957	1.493974
C	-5.340545	1.456027	-1.563415
H	5.555057	-1.971102	1.474650
H	-5.323168	2.546565	-1.545566
C	5.118324	-4.104463	1.377609
C	-6.529498	0.734277	-1.437903
H	6.165284	-4.401258	1.275167
H	-7.476786	1.268629	-1.329582
C	4.119305	-5.099380	1.385493
C	-6.532387	-0.676176	-1.443426
C	2.768137	-4.767054	1.510328
C	-5.346385	-1.401880	-1.574037
H	1.985028	-5.526546	1.503373
H	-5.333647	-2.492579	-1.564364
C	2.443263	-3.414312	1.627671
C	-4.158120	-0.679101	-1.700370
N	3.373503	0.023913	1.683929
N	-2.379068	2.399215	-1.771112
C	2.752895	1.187534	1.705743
C	-1.117381	2.775569	-1.802927
N	1.401456	1.418514	1.770506
N	-0.002812	1.972255	-1.880294
C	1.175260	2.770533	1.707796
C	1.114875	2.771665	-1.809067
C	2.456562	3.464726	1.613689
C	0.705597	4.167375	-1.707882
C	2.787105	4.816106	1.497790
C	1.432945	5.353314	-1.586643
H	2.006719	5.578320	1.486144
H	2.523577	5.336374	-1.576015
C	4.140346	5.143364	1.380571
C	0.711646	6.542716	-1.462494
H	4.436514	6.191167	1.285114
H	1.246422	7.490707	-1.362634
C	5.135566	4.144730	1.378594
C	-0.698753	6.545219	-1.458566
H	6.184190	4.437454	1.281550
H	-1.229608	7.495075	-1.355641
C	4.803927	2.792406	1.494014
C	-1.424980	5.358406	-1.578666
H	5.563537	2.009516	1.479394
H	-2.515577	5.345425	-1.561793
C	3.451611	2.466361	1.611915
C	-0.702602	4.169866	-1.703948
N	0.014509	3.395677	1.685587
N	2.375451	2.390889	-1.784237
C	-1.149275	2.775486	1.714560
C	2.751782	1.129128	-1.815540
N	-1.380000	1.425020	1.776292
N	1.948436	0.014574	-1.890350
C	-2.733453	1.200102	1.723882
C	2.747779	-1.103125	-1.818384
C	-3.427295	2.481391	1.634128
C	4.143726	-0.693680	-1.720045
C	-4.778938	2.813469	1.525806
C	5.329916	-1.420713	-1.599181
H	-5.542375	2.034213	1.517012
H	5.313051	-2.511322	-1.586645
C	-5.105301	4.167205	1.412484
C	6.519423	-0.699164	-1.477570
H	-6.153260	4.464661	1.322968
H	7.467543	-1.233759	-1.378009
C	-4.105649	5.161342	1.407617
C	6.521874	0.711268	-1.475632
H	-4.397822	6.210485	1.314660
H	7.471851	1.242289	-1.374676
C	-2.753163	4.828016	1.515600
C	5.334860	1.437234	-1.595343
H	-1.969624	5.586868	1.499429
H	5.321742	2.527872	-1.580151
C	-2.427809	3.475261	1.628973
C	4.146221	0.714554	-1.718234
N	-3.358967	0.038381	1.711014
N	2.366866	-2.363558	-1.788601
C	-2.740650	-1.127453	1.741314
C	1.105102	-2.740307	-1.815845
N	-1.387631	-1.358177	1.820566
N	-0.009837	-1.937694	-1.892869
C	-1.161475	-2.712354	1.744069
C	-1.127208	-2.736547	-1.812948
C	-2.441346	-3.403911	1.640359
C	-0.717382	-4.131863	-1.707272
C	-2.772308	-4.755135	1.513904
C	-1.443859	-5.317471	-1.577058
H	-1.992113	-5.517495	1.500625
H	-2.534453	-5.300799	-1.562481
C	-4.124256	-5.081079	1.388404
C	-0.721836	-6.505996	-1.448999
H	-4.420243	-6.128187	1.285197
H	-1.256004	-7.453571	-1.342148
C	-5.119976	-4.081831	1.387253
C	0.688633	-6.508128	-1.449668
C	-4.789278	-2.730927	1.511458
C	1.414066	-5.321818	-1.578835
H	-5.548787	-1.947996	1.496109
H	2.504726	-5.308336	-1.565419
C	-3.436957	-2.404797	1.639015
C	0.690919	-4.134139	-1.708555
N	0.001366	-3.334921	1.712978
N	-2.387614	-2.355342	-1.780649
N	-0.004492	0.004562	-0.092975
H	4.410972	-6.148333	1.288848
H	-7.481935	-1.207412	-1.339520
H	-6.168013	-4.374168	1.283124
H	1.220068	-7.457257	-1.343099
O	-0.209448	1.351649	4.735999
O	-0.024396	0.008540	4.221791
H	0.516638	1.390780	5.375306
H	-0.897433	-0.377860	4.390776
O	-2.562110	-0.029538	4.772452
H	-2.685172	0.939705	4.865610
H	-3.210013	-0.309994	4.114212
O	-2.286176	2.714728	4.880462
H	-2.643888	3.229901	4.146020
H	-1.351257	2.580812	4.664203

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	6
Charge	0

Bond distances

Atom1	Atom2	Distance
Fe1	N31	1.972340
Fe1	N111	1.694813
Fe1	N5	1.976649
Fe1	N87	1.982651
Fe1	N59	1.975321
Fe2	N60	1.963368
Fe2	N88	1.964127
Fe2	N111	1.611419
Fe2	N32	1.962799
Fe2	N6	1.963486
C3	N5	1.373166
C3	C25	1.459768
C3	N109	1.319272
C4	C26	1.458116
C4	N110	1.317134
C4	N6	1.376021
N5	C7	1.371613
N6	C8	1.375890
C7	N27	1.319942
C7	C9	1.459857
C8	C10	1.457967
C8	N28	1.317082
C9	C11	1.396130
C9	C25	1.409719
C10	C12	1.396547
C10	C26	1.408285
C11	C15	1.397031
C11	H13	1.090905
C12	H14	1.090822
C12	C16	1.396526
C15	C19	1.409951
C15	H17	1.093026
C16	H18	1.092987
C16	C20	1.410467
C19	C21	1.397025
C19	H112	1.093029
C20	H113	1.093000
C20	C22	1.396534
C21	C25	1.396146
C21	H23	1.090934
C22	H24	1.090816
C22	C26	1.396547
N27	C29	1.318956
N28	C30	1.317007
C29	C53	1.460276
C29	N31	1.372565
C30	C54	1.458048
C30	N32	1.376068
N31	C33	1.372244
N32	C34	1.375992
C33	C35	1.460306
C33	N55	1.318575
C34	C36	1.457996
C34	N56	1.317064
C35	C53	1.409560
C35	C37	1.396037
C36	C38	1.396490
C36	C54	1.408207
C37	C41	1.397175
C37	H39	1.090921
C38	H40	1.090815
C38	C42	1.396554
C41	H43	1.093032
C41	C45	1.409871
C42	H44	1.092998
C42	C46	1.410407
C45	C49	1.397171
C45	H47	1.093031
C46	H48	1.092990
C46	C50	1.396551
C49	C53	1.396053
C49	H51	1.090934
C50	H52	1.090805
C50	C54	1.396479
N55	C57	1.319041
N56	C58	1.317059
C57	C81	1.460020
C57	N59	1.371424
C58	C82	1.458012
C58	N60	1.375933
N59	C61	1.373015
N60	C62	1.376001
C61	C63	1.459854
C61	N83	1.319481
C62	N84	1.317070
C62	C64	1.458075
C63	C81	1.409531
C63	C65	1.396047
C64	C66	1.396507
C64	C82	1.408237
C65	C69	1.397124
C65	H67	1.090941
C66	H68	1.090811
C66	C70	1.396549
C69	H71	1.093028
C69	C73	1.409836
C70	H72	1.092994
C70	C74	1.410435
C73	H75	1.093027
C73	C77	1.397135
C74	H76	1.092992
C74	C78	1.396553
C77	C81	1.395942
C77	H79	1.090895
C78	H80	1.090823
C78	C82	1.396507
N83	C85	1.320001
N84	C86	1.317092
C85	N87	1.374836
C85	C107	1.458395
C86	N88	1.375939
C86	C108	1.458021
N87	C89	1.375061
N88	C90	1.375889
C89	C91	1.458450
C89	N109	1.319377
C90	C92	1.458092
C90	N110	1.317188
C91	C93	1.396901
C91	C107	1.410486
C92	C94	1.396564
C92	C108	1.408303
C93	H95	1.090905
C93	C97	1.396336
C94	H96	1.090819
C94	C98	1.396534
C97	H99	1.093021
C97	C101	1.410658
C98	H100	1.093001
C98	C102	1.410471
C101	C103	1.396327
C101	H114	1.093017
C102	H115	1.092989
C102	C104	1.396520
C103	C107	1.396927
C103	H105	1.090904
C104	C108	1.396549
C104	H106	1.090826
O116	O117	1.450033
O116	H118	0.968218
O117	H119	0.969564
O120	H122	0.965253
O120	H121	0.981455
O123	H125	0.968904
O123	H124	0.965798

Total SCF energy

	Value	Units
Total Energy	-6217.41106498998033	Eh
Nuclear Repulsion	19729.51931361646348	Eh
Electronic Energy	-25946.93039133702405	Eh
One Electron Energy	-47874.50730606596335	Eh
Two Electron Energy	21927.57691472893930	Eh
Potential Energy	-12400.31121770800746	Eh
Kinetic Energy	6182.90015271802713	Eh
Virial Ratio	2.00558167064315

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.564619418	7.802256218	0.237636800
y	5.273040594	-5.059447511	0.213593084
z	18.976604002	-19.361769229	-0.385165227
μ [Debye]			1.272030884

Broken symmetry magnetic coupling analysis

Field	Value	Units
Broken symmetry S(High-Spin)	2.5
S**2(High-Spin)	9.7869
S**2(BrokenSym)	1.7736
E(High-spin)	-6217.411065	Eh
E(BrokenSym)	-6217.496846	Eh
E(High-Spin)-E(BrokenSym)	18824.959	cm-1

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-6217.41106499	Eh
Dispersion correction	-0.46869575	Eh
Final Single Point Energy	-6217.96554151	Eh
Nuclear Repulsion	19729.51931362	Eh
<S^2>	1.774	(expected value: 0.75)

JOB |

Atomic coordinates [Å]

125
/Frequency FeH2O2-2H2O
Fe	0.001591	0.017874	1.588438
Fe	0.001157	0.010882	-1.719298
C	1.162178	-2.725867	1.716553
C	-2.755805	-1.103093	-1.811560
N	1.392014	-1.374974	1.785235
N	-1.954757	0.013391	-1.885523
C	2.742010	-1.146736	1.715071
C	-2.755113	1.129362	-1.800831
C	3.439235	-2.427754	1.614737
C	-4.149481	0.717360	-1.693084
C	4.789819	-2.755077	1.490409
C	-5.335542	1.441978	-1.556315
H	5.550956	-1.973711	1.476556
H	-5.320270	2.532607	-1.538730
C	5.118525	-4.108216	1.368189
C	-6.522881	0.718134	-1.427386
H	6.166291	-4.402437	1.266981
H	-7.470796	1.250731	-1.315947
C	4.121826	-5.104278	1.369018
C	-6.523378	-0.692339	-1.434467
C	2.769004	-4.774667	1.492092
C	-5.336621	-1.415841	-1.570473
H	1.987195	-5.535376	1.479948
H	-5.322131	-2.506529	-1.562601
C	2.442588	-3.423766	1.615456
C	-4.150005	-0.690897	-1.699875
N	3.364385	0.015734	1.688496
N	-2.375797	2.390303	-1.768090
C	2.741400	1.180263	1.705457
C	-1.114524	2.768320	-1.802537
N	1.392548	1.410264	1.754217
N	0.000572	1.966661	-1.886287
C	1.165817	2.762987	1.692891
C	1.117818	2.766874	-1.814591
C	2.448149	3.458322	1.615069
C	0.707075	4.161671	-1.705853
C	2.780855	4.809404	1.507175
C	1.433369	5.347707	-1.579301
H	2.002005	5.573075	1.490614
H	2.524047	5.331986	-1.571839
C	4.135882	5.135972	1.404964
C	0.711185	6.535534	-1.445565
H	4.433637	6.183952	1.316945
H	1.245274	7.483424	-1.341429
C	5.130035	4.136947	1.409085
C	-0.699233	6.536510	-1.437711
H	6.179812	4.429018	1.323769
H	-1.230816	7.485208	-1.328064
C	4.795835	2.784224	1.516618
C	-1.424427	5.349625	-1.563513
H	5.554840	2.000658	1.507168
H	-2.515074	5.335699	-1.545040
C	3.442535	2.459525	1.620447
C	-0.701127	4.162575	-1.698180
N	0.004622	3.385224	1.663837
N	2.378854	2.387528	-1.791774
C	-1.160597	2.763389	1.670490
C	2.757367	1.126564	-1.829705
N	-1.392865	1.412938	1.717446
N	1.956087	0.011459	-1.915588
C	-2.743867	1.184508	1.676025
C	2.756143	-1.105596	-1.843318
C	-3.440778	2.463479	1.612812
C	4.151055	-0.694895	-1.734235
C	-4.795156	2.797992	1.540228
C	5.337082	-1.421135	-1.606788
H	-5.558483	2.018686	1.529864
H	5.321554	-2.511839	-1.599651
C	-5.125517	4.153041	1.468587
C	6.524582	-0.698745	-1.471248
H	-6.175558	4.450427	1.411315
H	7.472471	-1.232679	-1.366234
C	-4.127979	5.150308	1.467777
C	6.525200	0.711653	-1.461674
H	-4.424160	6.200555	1.409198
H	7.473534	1.243289	-1.349333
C	-2.772928	4.818107	1.536566
C	5.338363	1.436846	-1.587707
H	-1.991495	5.579242	1.521446
H	5.323832	2.527371	-1.566075
C	-2.440743	3.461730	1.609487
C	4.151772	0.713345	-1.725158
N	-3.367717	0.018037	1.678243
N	2.376468	-2.366563	-1.816645
C	-2.746826	-1.147397	1.700085
C	1.115171	-2.745155	-1.843172
N	-1.394093	-1.374799	1.765619
N	-0.001201	-1.944182	-1.915838
C	-1.165035	-2.725763	1.712054
C	-1.117004	-2.744382	-1.828703
C	-2.444321	-3.423607	1.625330
C	-0.704963	-4.139081	-1.723448
C	-2.771123	-4.776739	1.519523
C	-1.429434	-5.324979	-1.584950
H	-1.988341	-5.536474	1.509531
H	-2.519951	-5.309585	-1.563407
C	-4.123657	-5.109321	1.412247
C	-0.705253	-6.512313	-1.457770
H	-4.416819	-6.158709	1.326458
H	-1.237686	-7.460081	-1.344486
C	-5.122332	-4.114149	1.409309
C	0.705148	-6.512860	-1.467267
C	-4.795026	-2.760005	1.512414
C	1.428519	-5.326117	-1.604106
H	-5.558721	-1.981148	1.494937
H	2.519242	-5.311516	-1.596985
C	-3.443064	-2.427951	1.621519
C	0.703285	-4.139603	-1.732788
N	-0.000144	-3.347445	1.691415
N	-2.377544	-2.364496	-1.788777
N	0.024083	-0.013689	-0.107587
H	4.415313	-6.152315	1.268547
H	-7.471616	-1.225378	-1.328104
H	-6.170485	-4.411096	1.321218
H	1.238279	-7.461064	-1.361121
O	0.192877	1.359813	4.677702
O	-0.147731	0.041507	4.184199
H	0.715918	1.139078	5.461117
H	-1.121189	-0.007195	4.408951
O	-2.756931	0.165711	4.808204
H	-2.820804	1.143586	4.873673
H	-3.341835	-0.087583	4.083276
O	-2.263739	2.875750	4.859551
H	-2.491703	3.386772	4.072647
H	-1.331223	2.624115	4.751439

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	2
Charge	0

Bond distances

Atom1	Atom2	Distance
Fe1	N31	1.975093
Fe1	N111	1.696468
Fe1	N5	1.977885
Fe1	N87	1.979612
Fe1	N59	1.976703
Fe2	N88	1.964920
Fe2	N111	1.612061
Fe2	N60	1.964760
Fe2	N32	1.962895
Fe2	N6	1.962966
C3	N109	1.318326
C3	N5	1.372025
C3	C25	1.461757
C4	C26	1.458140
C4	N110	1.317095
C4	N6	1.376112
N5	C7	1.370950
N6	C8	1.375912
C7	N27	1.318861
C7	C9	1.461915
C8	N28	1.317165
C8	C10	1.457950
C9	C11	1.395233
C9	C25	1.409023
C10	C12	1.396609
C10	C26	1.408273
C11	C15	1.397845
C11	H13	1.090896
C12	H14	1.090878
C12	C16	1.396548
C15	C19	1.409095
C15	H17	1.092988
C16	H18	1.092987
C16	C20	1.410491
C19	H112	1.092982
C19	C21	1.397826
C20	H113	1.092977
C20	C22	1.396548
C21	C25	1.395242
C21	H23	1.090895
C22	H24	1.090813
C22	C26	1.396548
N27	C29	1.320805
N28	C30	1.317153
C29	C53	1.461276
C29	N31	1.369189
C30	C54	1.457990
C30	N32	1.375903
N31	C33	1.372963
N32	C34	1.376125
C33	C35	1.460795
C33	N55	1.317724
C34	C36	1.458078
C34	N56	1.317056
C35	C53	1.409407
C35	C37	1.395621
C36	C38	1.396496
C36	C54	1.408223
C37	C41	1.397566
C37	H39	1.090906
C38	H40	1.090817
C38	C42	1.396556
C41	C45	1.409400
C41	H43	1.093008
C42	H44	1.092973
C42	C46	1.410440
C45	H47	1.092985
C45	C49	1.397538
C46	H48	1.092992
C46	C50	1.396577
C49	C53	1.395575
C49	H51	1.090942
C50	H52	1.090892
C50	C54	1.396562
N55	C57	1.320779
N56	C58	1.317096
C57	N59	1.371084
C57	C81	1.459512
C58	C82	1.458096
C58	N60	1.375821
N59	C61	1.370804
N60	C62	1.375909
C61	C63	1.457892
C61	N83	1.322818
C62	N84	1.317157
C62	C64	1.458202
C63	C65	1.396964
C63	C81	1.413006
C64	C66	1.396541
C64	C82	1.408269
C65	C69	1.396577
C65	H67	1.090914
C66	H68	1.090838
C66	C70	1.396558
C69	C73	1.410540
C69	H71	1.092842
C70	H72	1.092981
C70	C74	1.410431
C73	C77	1.396872
C73	H75	1.092782
C74	H76	1.092975
C74	C78	1.396557
C77	C81	1.398364
C77	H79	1.090960
C78	H80	1.090836
C78	C82	1.396547
N83	C85	1.320689
N84	C86	1.317158
C85	N87	1.373278
C85	C107	1.459705
C86	N88	1.375909
C86	C108	1.458191
N87	C89	1.371292
N88	C90	1.375838
C89	C91	1.459822
C89	N109	1.320563
C90	C92	1.458095
C90	N110	1.317144
C91	C93	1.396052
C91	C107	1.410260
C92	C94	1.396565
C92	C108	1.408279
C93	H95	1.090892
C93	C97	1.396949
C94	H96	1.090838
C94	C98	1.396558
C97	H99	1.092940
C97	C101	1.409868
C98	H100	1.092970
C98	C102	1.410433
C101	C103	1.396949
C101	H114	1.092960
C102	H115	1.092971
C102	C104	1.396549
C103	C107	1.396411
C103	H105	1.090942
C104	C108	1.396545
C104	H106	1.090844
O116	H118	0.967489
O116	O117	1.448271
O117	H119	1.000253
O120	H121	0.982143
O120	H122	0.965293
O123	H124	0.965572
O123	H125	0.971902

Total SCF energy

	Value	Units
Total Energy	-6217.49698717751016	Eh
Nuclear Repulsion	19729.51931361646348	Eh
Electronic Energy	-25947.01630860363002	Eh
One Electron Energy	-47873.17497837453266	Eh
Two Electron Energy	21926.15866977090263	Eh
Potential Energy	-12400.15398180355987	Eh
Kinetic Energy	6182.65699462604971	Eh
Virial Ratio	2.00563511651734

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.711554973	7.907254565	0.195699591
y	5.839816825	-5.656637793	0.183179032
z	19.777400858	-19.990324976	-0.212924118
μ [Debye]			0.870132740

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-6217.49698718	Eh
Dispersion correction	-0.46806345	Eh
Final Single Point Energy	-6217.97812866	Eh
Nuclear Repulsion	19729.51931362	Eh
Zero point vibrational energy	0.91796549	Eh
<S^2>	1.771	(expected value: 0.75)


Total enthalpy	-6216.99347175	Eh
Electronic entropy	0.00065446	Eh
Vibrational entropy	0.11050808	Eh
Rotational entropy	0.01938656	Eh
Translational entropy	0.02241491	Eh
Final entropy	0.15296401	Eh
Final Gibbs free energy	-6217.14643576	Eh

Report data

This HTML file

Title:	/Frequency FeH2O2-2H2O
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501022
Program:	Orca 6.1.1 - RELEASE
Author:	Phung, Quan
Formula:	C64H38Fe2N17O4
Calculation type:	Single point
Method:	DFT ( B3LYP )
Calculation type:	Single point
Method:	DFT ( B3LYP )
Calculation type:	Single point
Method:	DFT ( B3LYP )
Calculation type:	Single point
Method:	DFT ( B3LYP )
Calculation type:	Geometry optimization Minimum
Method:	DFT ( B3LYP )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Broken symmetry magnetic coupling analysis

Frontier orbitals

Spin UP orbitals

Spin DOWN orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Broken symmetry magnetic coupling analysis

Frontier orbitals

Spin UP orbitals

Spin DOWN orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Spin UP orbitals

Spin DOWN orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Broken symmetry magnetic coupling analysis

Frontier orbitals

Spin UP orbitals

Spin DOWN orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Spin UP orbitals

Spin DOWN orbitals

Final results