/Frequency FeH2O-OOH

JOB |

Atomic coordinates [Å]

121
/Frequency FeH2O-OOH
Fe	-0.004913	-0.024664	1.721140
Fe	0.004687	-0.007020	-1.543651
C	1.159565	-2.765873	1.702878
C	-2.747723	-1.126053	-1.724736
N	1.391832	-1.414601	1.769200
N	-1.940709	-0.007144	-1.757698
C	2.743620	-1.183065	1.703776
C	-2.750142	1.108546	-1.691363
C	3.436897	-2.462552	1.615482
C	-4.143557	0.692613	-1.633883
C	4.790024	-2.792372	1.507886
C	-5.333732	1.416163	-1.528681
H	5.551663	-2.011381	1.500632
H	-5.320204	2.506262	-1.495184
C	5.119336	-4.144863	1.399116
C	-6.522667	0.689099	-1.447626
H	6.168077	-4.440480	1.313435
H	-7.474253	1.219037	-1.358990
C	4.121580	-5.142151	1.398350
C	-6.521379	-0.721593	-1.471020
C	2.769097	-4.812423	1.506391
C	-5.331100	-1.443438	-1.575448
H	1.987885	-5.573813	1.497701
H	-5.315600	-2.534007	-1.577404
C	2.439472	-3.459358	1.615004
C	-4.142159	-0.714812	-1.656533
N	3.365030	-0.019060	1.680983
N	-2.375501	2.368375	-1.652436
C	2.743116	1.142140	1.702188
C	-1.116364	2.747040	-1.666517
N	1.390819	1.369681	1.745996
N	0.002071	1.941563	-1.729180
C	1.156273	2.714265	1.720130
C	1.118118	2.750758	-1.676963
C	2.433799	3.418499	1.658971
C	0.702702	4.143331	-1.594237
C	2.757131	4.774367	1.588065
C	1.427088	5.333160	-1.491728
H	1.973572	5.533456	1.591227
H	2.517668	5.320923	-1.484296
C	4.109964	5.113220	1.501814
C	0.700900	6.520109	-1.378850
H	4.400827	6.165213	1.445802
H	1.231855	7.471233	-1.291275
C	5.111009	4.121155	1.487267
C	-0.709905	6.517278	-1.368481
H	6.159314	4.422927	1.419985
H	-1.243383	7.466178	-1.272645
C	4.786419	2.763964	1.559998
C	-1.432799	5.327458	-1.471817
H	5.552317	1.987272	1.543364
H	-2.523110	5.310583	-1.448954
C	3.434967	2.426488	1.645539
C	-0.704938	4.140749	-1.585264
N	-0.010107	3.336560	1.725161
N	2.378439	2.375569	-1.668224
C	-1.172022	2.712566	1.737729
C	2.755733	1.116248	-1.698428
N	-1.402013	1.364134	1.750475
N	1.948947	-0.001955	-1.753191
C	-2.750842	1.132269	1.712042
C	2.758551	-1.118938	-1.713825
C	-3.449180	2.415518	1.671536
C	4.151987	-0.703798	-1.650454
C	-4.802250	2.745467	1.593289
C	5.343009	-1.428903	-1.567166
H	-5.563708	1.964520	1.573879
H	5.329983	-2.519484	-1.560292
C	-5.134335	4.101910	1.532763
C	6.531952	-0.703480	-1.473229
H	-6.184450	4.398791	1.472512
H	7.484155	-1.234902	-1.401422
C	-4.138523	5.098384	1.551275
C	6.530068	0.707441	-1.462825
H	-4.434861	6.149350	1.505252
H	7.480775	1.240359	-1.382975
C	-2.783209	4.765686	1.630352
C	5.339174	1.430927	-1.546506
H	-2.003483	5.528624	1.638099
H	5.323179	2.521274	-1.523865
C	-2.453787	3.411649	1.690103
C	4.150180	0.703822	-1.640810
N	-3.372673	-0.028705	1.676400
N	2.384077	-2.379465	-1.702829
C	-2.747637	-1.191220	1.685541
C	1.124765	-2.757935	-1.725373
N	-1.401341	-1.421218	1.734152
N	0.006775	-1.951117	-1.771852
C	-1.166743	-2.770169	1.685391
C	-1.109723	-2.760497	-1.733530
C	-2.447199	-3.468962	1.602629
C	-0.694908	-4.154438	-1.676958
C	-2.775644	-4.821520	1.501550
C	-1.420107	-5.345434	-1.595112
H	-1.994480	-5.583049	1.493877
H	-2.510662	-5.332061	-1.583491
C	-4.129610	-5.152515	1.399671
C	-0.694701	-6.535032	-1.508814
H	-4.424497	-6.201839	1.318543
H	-1.226193	-7.487278	-1.438200
C	-5.126782	-4.156461	1.401370
C	0.716184	-6.533614	-1.504796
C	-4.796701	-2.802389	1.504302
C	1.439769	-5.342563	-1.586410
H	-5.558440	-2.021499	1.499317
H	2.530179	-5.327159	-1.568174
C	-3.444284	-2.473099	1.603402
C	0.712806	-4.152905	-1.672032
N	-0.003298	-3.388429	1.671559
N	-2.370113	-2.385593	-1.717699
N	-0.002277	-0.024745	0.052511
H	4.416830	-6.190941	1.311954
H	-7.472046	-1.255870	-1.400241
H	-6.175946	-4.452293	1.321931
H	1.249150	-7.484827	-1.431345
O	0.012430	-0.201287	4.084294
H	0.791111	-0.628649	4.458265
O	0.363746	3.116312	4.795683
O	-0.834712	2.299191	4.801972
H	0.197219	3.680461	4.025025
H	0.014999	0.608783	4.468558

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Fe1	N87	1.974979
Fe1	N111	1.668631
Fe1	N59	1.970155
Fe1	N5	1.971074
Fe1	N31	1.973039
Fe2	N60	1.955525
Fe2	N88	1.957446
Fe2	N6	1.957136
Fe2	N32	1.957397
Fe2	N111	1.596276
C3	N5	1.372692
C3	C25	1.458357
C3	N109	1.319397
C4	N6	1.379969
C4	C26	1.455411
C4	N110	1.314945
N5	C7	1.373033
N6	C8	1.379981
C7	C9	1.457915
C7	N27	1.319688
C8	N28	1.314930
C8	C10	1.455304
C9	C11	1.396893
C9	C25	1.410134
C10	C12	1.396821
C10	C26	1.407608
C11	C15	1.396248
C11	H13	1.090914
C12	H14	1.090697
C12	C16	1.395979
C15	H17	1.092972
C15	C19	1.410709
C16	H18	1.092798
C16	C20	1.410887
C19	C21	1.396282
C19	H112	1.092976
C20	H113	1.092808
C20	C22	1.395969
C21	C25	1.396866
C21	H23	1.090909
C22	H24	1.090681
C22	C26	1.396800
N27	C29	1.317426
N28	C30	1.314919
C29	C53	1.459937
C29	N31	1.372006
C30	C54	1.455437
C30	N32	1.379716
N31	C33	1.365133
N32	C34	1.379523
C33	C35	1.460054
C33	N55	1.322013
C34	N56	1.315010
C34	C36	1.455566
C35	C53	1.409469
C35	C37	1.395690
C36	C38	1.396759
C36	C54	1.407671
C37	C41	1.397289
C37	H39	1.090959
C38	H40	1.090674
C38	C42	1.396044
C41	H43	1.092899
C41	C45	1.409431
C42	H44	1.092803
C42	C46	1.410846
C45	C49	1.397360
C45	H47	1.092949
C46	C50	1.396039
C46	H48	1.092792
C49	C53	1.395575
C49	H51	1.090929
C50	C54	1.396757
C50	H52	1.090681
N55	C57	1.318929
N56	C58	1.314972
C57	N59	1.367965
C57	C81	1.460790
C58	N60	1.379957
C58	C82	1.455300
N59	C61	1.369152
N60	C62	1.380094
C61	C63	1.461521
C61	N83	1.317499
C62	C64	1.455342
C62	N84	1.315021
C63	C65	1.394915
C63	C81	1.408343
C64	C66	1.396871
C64	C82	1.407654
C65	C69	1.397813
C65	H67	1.090905
C66	H68	1.090680
C66	C70	1.395940
C69	H71	1.092936
C69	C73	1.408881
C70	H72	1.092820
C70	C74	1.410961
C73	C77	1.397790
C73	H75	1.092915
C74	C78	1.395945
C74	H76	1.092804
C77	C81	1.394814
C77	H79	1.090920
C78	H80	1.090699
C78	C82	1.396883
N83	C85	1.319922
N84	C86	1.315148
C85	N87	1.366666
C85	C107	1.461259
C86	C108	1.455506
C86	N88	1.379499
N87	C89	1.370067
N88	C90	1.379541
C89	C91	1.461071
C89	N109	1.317589
C90	C92	1.455453
C90	N110	1.315061
C91	C93	1.395531
C91	C107	1.409228
C92	C94	1.396812
C92	C108	1.407723
C93	C97	1.397555
C93	H95	1.090964
C94	H96	1.090699
C94	C98	1.395996
C97	C101	1.409425
C97	H99	1.092987
C98	H100	1.092814
C98	C102	1.410891
C101	H114	1.092965
C101	C103	1.397519
C102	H115	1.092819
C102	C104	1.396008
C103	C107	1.395451
C103	H105	1.090899
C104	H106	1.090671
C104	C108	1.396815
O116	H117	0.963762
O116	H121	0.896593
O118	H120	0.969489
O118	O119	1.450527

Total SCF energy

	Value	Units
Total Energy	-6140.39973487903080	Eh
Nuclear Repulsion	19203.42871658443983	Eh
Electronic Energy	-25343.82838823634665	Eh
One Electron Energy	-46715.56311575941800	Eh
Two Electron Energy	21371.73472752307134	Eh
Potential Energy	-12246.37909701662647	Eh
Kinetic Energy	6105.97936213759476	Eh
Virial Ratio	2.00563715838197

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.032566486	-0.656628200	0.375938286
y	1.706506684	-1.706085735	0.000420949
z	6.694072241	-6.922977648	-0.228905407
μ [Debye]			1.118759208

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-6140.39973488	Eh
Dispersion correction	-0.45619459	Eh
Final Single Point Energy	-6140.85592947	Eh
Nuclear Repulsion	19203.42871658	Eh
<S^2>	1.785	(expected value: 0)

JOB |

Atomic coordinates [Å]

121
/Frequency FeH2O-OOH
Fe	-0.004913	-0.024664	1.721140
Fe	0.004687	-0.007020	-1.543651
C	1.159565	-2.765873	1.702878
C	-2.747723	-1.126053	-1.724736
N	1.391832	-1.414601	1.769200
N	-1.940709	-0.007144	-1.757698
C	2.743620	-1.183065	1.703776
C	-2.750142	1.108546	-1.691363
C	3.436897	-2.462552	1.615482
C	-4.143557	0.692613	-1.633883
C	4.790024	-2.792372	1.507886
C	-5.333732	1.416163	-1.528681
H	5.551663	-2.011381	1.500632
H	-5.320204	2.506262	-1.495184
C	5.119336	-4.144863	1.399116
C	-6.522667	0.689099	-1.447626
H	6.168077	-4.440480	1.313435
H	-7.474253	1.219037	-1.358990
C	4.121580	-5.142151	1.398350
C	-6.521379	-0.721593	-1.471020
C	2.769097	-4.812423	1.506391
C	-5.331100	-1.443438	-1.575448
H	1.987885	-5.573813	1.497701
H	-5.315600	-2.534007	-1.577404
C	2.439472	-3.459358	1.615004
C	-4.142159	-0.714812	-1.656533
N	3.365030	-0.019060	1.680983
N	-2.375501	2.368375	-1.652436
C	2.743116	1.142140	1.702188
C	-1.116364	2.747040	-1.666517
N	1.390819	1.369681	1.745996
N	0.002071	1.941563	-1.729180
C	1.156273	2.714265	1.720130
C	1.118118	2.750758	-1.676963
C	2.433799	3.418499	1.658971
C	0.702702	4.143331	-1.594237
C	2.757131	4.774367	1.588065
C	1.427088	5.333160	-1.491728
H	1.973572	5.533456	1.591227
H	2.517668	5.320923	-1.484296
C	4.109964	5.113220	1.501814
C	0.700900	6.520109	-1.378850
H	4.400827	6.165213	1.445802
H	1.231855	7.471233	-1.291275
C	5.111009	4.121155	1.487267
C	-0.709905	6.517278	-1.368481
H	6.159314	4.422927	1.419985
H	-1.243383	7.466178	-1.272645
C	4.786419	2.763964	1.559998
C	-1.432799	5.327458	-1.471817
H	5.552317	1.987272	1.543364
H	-2.523110	5.310583	-1.448954
C	3.434967	2.426488	1.645539
C	-0.704938	4.140749	-1.585264
N	-0.010107	3.336560	1.725161
N	2.378439	2.375569	-1.668224
C	-1.172022	2.712566	1.737729
C	2.755733	1.116248	-1.698428
N	-1.402013	1.364134	1.750475
N	1.948947	-0.001955	-1.753191
C	-2.750842	1.132269	1.712042
C	2.758551	-1.118938	-1.713825
C	-3.449180	2.415518	1.671536
C	4.151987	-0.703798	-1.650454
C	-4.802250	2.745467	1.593289
C	5.343009	-1.428903	-1.567166
H	-5.563708	1.964520	1.573879
H	5.329983	-2.519484	-1.560292
C	-5.134335	4.101910	1.532763
C	6.531952	-0.703480	-1.473229
H	-6.184450	4.398791	1.472512
H	7.484155	-1.234902	-1.401422
C	-4.138523	5.098384	1.551275
C	6.530068	0.707441	-1.462825
H	-4.434861	6.149350	1.505252
H	7.480775	1.240359	-1.382975
C	-2.783209	4.765686	1.630352
C	5.339174	1.430927	-1.546506
H	-2.003483	5.528624	1.638099
H	5.323179	2.521274	-1.523865
C	-2.453787	3.411649	1.690103
C	4.150180	0.703822	-1.640810
N	-3.372673	-0.028705	1.676400
N	2.384077	-2.379465	-1.702829
C	-2.747637	-1.191220	1.685541
C	1.124765	-2.757935	-1.725373
N	-1.401341	-1.421218	1.734152
N	0.006775	-1.951117	-1.771852
C	-1.166743	-2.770169	1.685391
C	-1.109723	-2.760497	-1.733530
C	-2.447199	-3.468962	1.602629
C	-0.694908	-4.154438	-1.676958
C	-2.775644	-4.821520	1.501550
C	-1.420107	-5.345434	-1.595112
H	-1.994480	-5.583049	1.493877
H	-2.510662	-5.332061	-1.583491
C	-4.129610	-5.152515	1.399671
C	-0.694701	-6.535032	-1.508814
H	-4.424497	-6.201839	1.318543
H	-1.226193	-7.487278	-1.438200
C	-5.126782	-4.156461	1.401370
C	0.716184	-6.533614	-1.504796
C	-4.796701	-2.802389	1.504302
C	1.439769	-5.342563	-1.586410
H	-5.558440	-2.021499	1.499317
H	2.530179	-5.327159	-1.568174
C	-3.444284	-2.473099	1.603402
C	0.712806	-4.152905	-1.672032
N	-0.003298	-3.388429	1.671559
N	-2.370113	-2.385593	-1.717699
N	-0.002277	-0.024745	0.052511
H	4.416830	-6.190941	1.311954
H	-7.472046	-1.255870	-1.400241
H	-6.175946	-4.452293	1.321931
H	1.249150	-7.484827	-1.431345
O	0.012430	-0.201287	4.084294
H	0.791111	-0.628649	4.458265
O	0.363746	3.116312	4.795683
O	-0.834712	2.299191	4.801972
H	0.197219	3.680461	4.025025
H	0.014999	0.608783	4.468558

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Fe1	N87	1.974979
Fe1	N111	1.668631
Fe1	N59	1.970155
Fe1	N5	1.971074
Fe1	N31	1.973039
Fe2	N60	1.955525
Fe2	N88	1.957446
Fe2	N6	1.957136
Fe2	N32	1.957397
Fe2	N111	1.596276
C3	N5	1.372692
C3	C25	1.458357
C3	N109	1.319397
C4	N6	1.379969
C4	C26	1.455411
C4	N110	1.314945
N5	C7	1.373033
N6	C8	1.379981
C7	C9	1.457915
C7	N27	1.319688
C8	N28	1.314930
C8	C10	1.455304
C9	C11	1.396893
C9	C25	1.410134
C10	C12	1.396821
C10	C26	1.407608
C11	C15	1.396248
C11	H13	1.090914
C12	H14	1.090697
C12	C16	1.395979
C15	H17	1.092972
C15	C19	1.410709
C16	H18	1.092798
C16	C20	1.410887
C19	C21	1.396282
C19	H112	1.092976
C20	H113	1.092808
C20	C22	1.395969
C21	C25	1.396866
C21	H23	1.090909
C22	H24	1.090681
C22	C26	1.396800
N27	C29	1.317426
N28	C30	1.314919
C29	C53	1.459937
C29	N31	1.372006
C30	C54	1.455437
C30	N32	1.379716
N31	C33	1.365133
N32	C34	1.379523
C33	C35	1.460054
C33	N55	1.322013
C34	N56	1.315010
C34	C36	1.455566
C35	C53	1.409469
C35	C37	1.395690
C36	C38	1.396759
C36	C54	1.407671
C37	C41	1.397289
C37	H39	1.090959
C38	H40	1.090674
C38	C42	1.396044
C41	H43	1.092899
C41	C45	1.409431
C42	H44	1.092803
C42	C46	1.410846
C45	C49	1.397360
C45	H47	1.092949
C46	C50	1.396039
C46	H48	1.092792
C49	C53	1.395575
C49	H51	1.090929
C50	C54	1.396757
C50	H52	1.090681
N55	C57	1.318929
N56	C58	1.314972
C57	N59	1.367965
C57	C81	1.460790
C58	N60	1.379957
C58	C82	1.455300
N59	C61	1.369152
N60	C62	1.380094
C61	C63	1.461521
C61	N83	1.317499
C62	C64	1.455342
C62	N84	1.315021
C63	C65	1.394915
C63	C81	1.408343
C64	C66	1.396871
C64	C82	1.407654
C65	C69	1.397813
C65	H67	1.090905
C66	H68	1.090680
C66	C70	1.395940
C69	H71	1.092936
C69	C73	1.408881
C70	H72	1.092820
C70	C74	1.410961
C73	C77	1.397790
C73	H75	1.092915
C74	C78	1.395945
C74	H76	1.092804
C77	C81	1.394814
C77	H79	1.090920
C78	H80	1.090699
C78	C82	1.396883
N83	C85	1.319922
N84	C86	1.315148
C85	N87	1.366666
C85	C107	1.461259
C86	C108	1.455506
C86	N88	1.379499
N87	C89	1.370067
N88	C90	1.379541
C89	C91	1.461071
C89	N109	1.317589
C90	C92	1.455453
C90	N110	1.315061
C91	C93	1.395531
C91	C107	1.409228
C92	C94	1.396812
C92	C108	1.407723
C93	C97	1.397555
C93	H95	1.090964
C94	H96	1.090699
C94	C98	1.395996
C97	C101	1.409425
C97	H99	1.092987
C98	H100	1.092814
C98	C102	1.410891
C101	H114	1.092965
C101	C103	1.397519
C102	H115	1.092819
C102	C104	1.396008
C103	C107	1.395451
C103	H105	1.090899
C104	H106	1.090671
C104	C108	1.396815
O116	H117	0.963762
O116	H121	0.896593
O118	H120	0.969489
O118	O119	1.450527

Total SCF energy

	Value	Units
Total Energy	-6140.39811618604563	Eh
Nuclear Repulsion	19203.42871658443983	Eh
Electronic Energy	-25343.82684382709340	Eh
One Electron Energy	-46715.59057907490933	Eh
Two Electron Energy	21371.76373524781593	Eh
Potential Energy	-12246.38804567232728	Eh
Kinetic Energy	6105.98992948628256	Eh
Virial Ratio	2.00563515287400

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.032566486	-0.652493520	0.380072966
y	1.706506684	-1.717752190	-0.011245505
z	6.694072241	-7.001795836	-0.307723595
μ [Debye]			1.243341300

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-6140.39811619	Eh
Dispersion correction	-0.45619459	Eh
Final Single Point Energy	-6140.85431077	Eh
Nuclear Repulsion	19203.42871658	Eh
<S^2>	1.887	(expected value: 0)

JOB |

Atomic coordinates [Å]

121
/Frequency FeH2O-OOH
Fe	-0.003876	-0.067976	1.650455
Fe	-0.000929	-0.039562	-1.654576
C	1.166013	-2.808971	1.766724
C	-2.755552	-1.153875	-1.804116
N	1.396442	-1.459200	1.851448
N	-1.955342	-0.034804	-1.836568
C	2.746326	-1.229500	1.741333
C	-2.759099	1.077401	-1.733548
C	3.439978	-2.507908	1.613410
C	-4.154349	0.661004	-1.660492
C	4.787465	-2.834282	1.451084
C	-5.343802	1.380150	-1.524692
H	5.548221	-2.052898	1.425412
H	-5.330983	2.469951	-1.477587
C	5.112262	-4.185523	1.306349
C	-6.531841	0.651328	-1.436069
H	6.157036	-4.478659	1.175518
H	-7.482514	1.179360	-1.326737
C	4.115250	-5.182023	1.320424
C	-6.529606	-0.758389	-1.481033
C	2.766424	-4.854260	1.480647
C	-5.339320	-1.476374	-1.615536
H	1.984156	-5.614624	1.477212
H	-5.322712	-2.566890	-1.636410
C	2.443090	-3.504581	1.629325
C	-4.152130	-0.746480	-1.705048
N	3.366286	-0.064962	1.705827
N	-2.381973	2.336911	-1.657791
C	2.746824	1.099157	1.734258
C	-1.120769	2.716697	-1.664167
N	1.392116	1.326742	1.782351
N	-0.003698	1.918939	-1.761234
C	1.166228	2.672144	1.793832
C	1.112048	2.719013	-1.666804
C	2.441562	3.378356	1.751415
C	0.698504	4.109124	-1.517379
C	2.772035	4.734956	1.713382
C	1.422257	5.292261	-1.352827
H	1.996320	5.501982	1.733027
H	2.512916	5.278622	-1.342719
C	4.125396	5.070443	1.628824
C	0.697421	6.474190	-1.185330
H	4.419288	6.122496	1.596903
H	1.229446	7.419373	-1.050555
C	5.122349	4.075274	1.578779
C	-0.713195	6.472682	-1.183574
H	6.171016	4.374851	1.508450
H	-1.246886	7.416727	-1.047463
C	4.792664	2.718228	1.615381
C	-1.435851	5.289205	-1.349377
H	5.554526	1.938998	1.565571
H	-2.526452	5.273062	-1.336703
C	3.440573	2.382411	1.703101
C	-0.709928	4.107647	-1.515804
N	-0.008515	3.290251	1.829882
N	2.374099	2.341966	-1.662262
C	-1.179551	2.667844	1.790460
C	2.754401	1.083563	-1.741474
N	-1.401238	1.320902	1.773282
N	1.953701	-0.030156	-1.849880
C	-2.754324	1.089298	1.723479
C	2.755863	-1.147558	-1.815570
C	-3.452772	2.370787	1.696584
C	4.151332	-0.737367	-1.711848
C	-4.805829	2.701185	1.609586
C	5.339891	-1.464743	-1.619149
H	-5.564531	1.919055	1.558248
H	5.325818	-2.555262	-1.642328
C	-5.140690	4.057316	1.576963
C	6.528047	-0.744457	-1.478469
H	-6.190498	4.353082	1.507728
H	7.477941	-1.279423	-1.400366
C	-4.147695	5.055875	1.630299
C	6.526990	0.665204	-1.430267
H	-4.445546	6.106906	1.601520
H	7.476038	1.195105	-1.315886
C	-2.792904	4.725177	1.714869
C	5.337691	1.391555	-1.522061
H	-2.019989	5.494971	1.737489
H	5.322164	2.481205	-1.472230
C	-2.457899	3.369904	1.749005
C	4.150355	0.670108	-1.664510
N	-3.370839	-0.075284	1.687633
N	2.378444	-2.409643	-1.813091
C	-2.746163	-1.237124	1.721967
C	1.117791	-2.790027	-1.843769
N	-1.397534	-1.462130	1.823645
N	0.000566	-1.990004	-1.909368
C	-1.163361	-2.811630	1.755430
C	-1.114307	-2.792626	-1.838072
C	-2.439564	-3.512620	1.625936
C	-0.700643	-4.187994	-1.746901
C	-2.759856	-4.863775	1.490822
C	-1.423964	-5.376365	-1.624689
H	-1.976110	-5.622650	1.492551
H	-2.514560	-5.362652	-1.606888
C	-4.108987	-5.196050	1.337514
C	-0.698514	-6.564040	-1.508034
H	-4.397701	-6.244430	1.227389
H	-1.230006	-7.513734	-1.407265
C	-5.107822	-4.202323	1.318738
C	0.711899	-6.562513	-1.511925
C	-4.785165	-2.848729	1.451426
C	1.434159	-5.373275	-1.632459
H	-5.547739	-2.069235	1.424069
H	2.524815	-5.357266	-1.620628
C	-3.438276	-2.518753	1.604945
C	0.707699	-4.186390	-1.750589
N	0.001675	-3.430216	1.737481
N	-2.375687	-2.415121	-1.803031
N	0.013570	-0.131582	-0.044008
H	4.406001	-6.228699	1.199968
H	-7.478592	-1.295289	-1.405367
H	-6.152541	-4.498686	1.194992
H	1.245952	-7.511100	-1.414201
O	-0.055538	0.278886	4.208280
H	0.785492	0.002242	4.588515
O	0.003313	4.429258	4.283704
O	-0.008547	3.262831	4.902182
H	-0.010675	4.210268	3.297652
H	-0.095428	1.240196	4.345806

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Fe1	N87	1.978874
Fe1	N59	1.974003
Fe1	N5	1.984135
Fe1	N111	1.695746
Fe1	N31	1.977733
Fe2	N32	1.961405
Fe2	N60	1.964386
Fe2	N111	1.613260
Fe2	N88	1.967014
Fe2	N6	1.962874
C3	N109	1.320032
C3	N5	1.371917
C3	C25	1.460711
C4	C26	1.458155
C4	N6	1.376121
C4	N110	1.317209
N5	C7	1.373708
N6	C8	1.376095
C7	N27	1.319757
C7	C9	1.460084
C8	C10	1.457891
C8	N28	1.316939
C9	C11	1.395919
C9	C25	1.409750
C10	C12	1.396571
C10	C26	1.408191
C11	H13	1.090857
C11	C15	1.397245
C12	C16	1.396593
C12	H14	1.090894
C15	H17	1.092977
C15	C19	1.409696
C16	H18	1.092955
C16	C20	1.410436
C19	H112	1.092967
C19	C21	1.397294
C20	H113	1.092960
C20	C22	1.396558
C21	C25	1.395809
C21	H23	1.090921
C22	H24	1.090842
C22	C26	1.396488
N27	C29	1.318982
N28	C30	1.317161
C29	N31	1.374533
C29	C53	1.459109
C30	N32	1.376113
C30	C54	1.457924
N31	C33	1.364281
N32	C34	1.376199
C33	C35	1.458428
C33	N55	1.327922
C34	C36	1.457997
C34	N56	1.317178
C35	C37	1.396790
C35	C53	1.411476
C36	C38	1.396678
C36	C54	1.408434
C37	C41	1.396885
C37	H39	1.091077
C38	H40	1.090791
C38	C42	1.396567
C41	C45	1.409532
C41	H43	1.092798
C42	H44	1.092971
C42	C46	1.410618
C45	H47	1.092884
C45	C49	1.396999
C46	C50	1.396546
C46	H48	1.092965
C49	C53	1.395929
C49	H51	1.090924
C50	H52	1.090794
C50	C54	1.396689
N55	C57	1.326752
N56	C58	1.316997
C57	N59	1.365171
C57	C81	1.459034
C58	C82	1.457929
C58	N60	1.375951
N59	C61	1.373668
N60	C62	1.375946
C61	C63	1.459715
C61	N83	1.318191
C62	N84	1.317312
C62	C64	1.458200
C63	C81	1.410941
C63	C65	1.395527
C64	C66	1.396546
C64	C82	1.408271
C65	C69	1.397243
C65	H67	1.090867
C66	H68	1.090856
C66	C70	1.396538
C69	C73	1.409256
C69	H71	1.092871
C70	H72	1.092972
C70	C74	1.410485
C73	C77	1.397130
C73	H75	1.092799
C74	H76	1.092964
C74	C78	1.396583
C77	H79	1.091097
C77	C81	1.396481
C78	H80	1.090899
C78	C82	1.396619
N83	C85	1.319572
N84	C86	1.317148
C85	N87	1.371046
C85	C107	1.461262
C86	C108	1.458317
C86	N88	1.375693
N87	C89	1.371364
N88	C90	1.375582
C89	C91	1.461797
C89	N109	1.319197
C90	C92	1.458246
C90	N110	1.317125
C91	C93	1.395157
C91	C107	1.409127
C92	C94	1.396551
C92	C108	1.408348
C93	C97	1.397879
C93	H95	1.090941
C94	H96	1.090827
C94	C98	1.396588
C97	H99	1.092970
C97	C101	1.409084
C98	H100	1.092958
C98	C102	1.410419
C101	C103	1.397831
C101	H114	1.092969
C102	H115	1.092968
C102	C104	1.396594
C103	C107	1.395193
C103	H105	1.090815
C104	C108	1.396565
C104	H106	1.090838
O116	H121	0.971916
O116	H117	0.963557
O118	O119	1.320306
O118	H120	1.010174

Total SCF energy

	Value	Units
Total Energy	-6140.39819358445129	Eh
Nuclear Repulsion	19203.42871658443983	Eh
Electronic Energy	-25343.82684681235332	Eh
One Electron Energy	-46715.58931733662757	Eh
Two Electron Energy	21371.76247052427425	Eh
Potential Energy	-12246.38912522169812	Eh
Kinetic Energy	6105.99093163724683	Eh
Virial Ratio	2.00563500049909

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.635840842	-0.387173267	0.248667575
y	2.481501489	-2.675035723	-0.193534234
z	7.514201737	-8.200749977	-0.686548240
μ [Debye]			1.920091687

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-6140.39819358	Eh
Dispersion correction	-0.45927532	Eh
Final Single Point Energy	-6140.89025076	Eh
Nuclear Repulsion	19203.42871658	Eh
Zero point vibrational energy	0.87969636	Eh
<S^2>	2.016	(expected value: 0)


Total enthalpy	-6139.94652113	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.10584688	Eh
Rotational entropy	0.0193622	Eh
Translational entropy	0.02239267	Eh
Final entropy	0.14760175	Eh
Final Gibbs free energy	-6140.09412288	Eh

Report data

This HTML file

Title:	/Frequency FeH2O-OOH
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500997
Program:	Orca 6.1.1 - RELEASE
Author:	Phung, Quan
Formula:	C64H35Fe2N17O3
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

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

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