/Frequency FeOHOH-2H2O

JOB |

Atomic coordinates [Å]

125
/Frequency FeOHOH-2H2O
Fe	0.108365	-0.105540	1.339909
Fe	0.108956	-0.096856	-1.922276
C	1.272558	-2.848553	1.342532
C	-2.644127	-1.213610	-2.085176
N	1.505940	-1.499050	1.382265
N	-1.835842	-0.095637	-2.127417
C	2.853060	-1.268491	1.341334
C	-2.643726	1.021642	-2.072131
C	3.551016	-2.551060	1.275445
C	-4.037500	0.607783	-2.009103
C	4.904126	-2.880476	1.186719
C	-5.226812	1.333636	-1.909213
H	5.665689	-2.099376	1.179278
H	-5.211898	2.424026	-1.886364
C	5.235315	-4.235310	1.096730
C	-6.416575	0.608861	-1.820155
H	6.285050	-4.531369	1.025796
H	-7.367498	1.140728	-1.735779
C	4.238550	-5.231721	1.097103
C	-6.416993	-0.802064	-1.831078
C	2.883821	-4.900291	1.187547
C	-5.227672	-1.526224	-1.930505
H	2.102752	-5.661906	1.180798
H	-5.213518	-2.616804	-1.923604
C	2.554523	-3.547078	1.275829
C	-4.037844	-0.799782	-2.018852
N	3.476973	-0.106612	1.322967
N	-2.267788	2.281543	-2.047575
C	2.850664	1.054503	1.336940
C	-1.007813	2.657775	-2.066179
N	1.504677	1.284100	1.363427
N	0.108994	1.849641	-2.120259
C	1.271020	2.632456	1.323223
C	1.226799	2.657408	-2.072515
C	2.552665	3.332191	1.270491
C	0.813593	4.051163	-2.001871
C	2.880793	4.685355	1.190111
C	1.540281	5.240005	-1.904611
H	2.098993	5.446043	1.180285
H	2.630794	5.225281	-1.892419
C	4.236420	5.018734	1.114521
C	0.816239	6.429237	-1.802607
H	4.531704	6.069184	1.051201
H	1.348944	7.379762	-1.719236
C	5.233811	4.023691	1.121223
C	-0.594604	6.429512	-1.797737
H	6.283989	4.320821	1.062114
H	-1.126326	7.380294	-1.710919
C	4.902871	2.667876	1.204636
C	-1.319657	5.240483	-1.894938
H	5.665490	1.887733	1.204083
H	-2.410136	5.226143	-1.876125
C	3.549638	2.337766	1.278800
C	-0.593956	4.051381	-1.997158
N	0.112044	3.253810	1.292804
N	2.486475	2.280894	-2.057204
C	-1.049780	2.631152	1.317106
C	2.862576	1.020957	-2.078543
N	-1.287025	1.283927	1.354857
N	2.054670	-0.096119	-2.134278
C	-2.637065	1.054816	1.313852
C	2.862048	-1.213965	-2.080669
C	-3.330955	2.337200	1.267994
C	4.255627	-0.800670	-2.008282
C	-4.684470	2.674699	1.205184
C	5.444468	-1.527170	-1.907771
H	-5.450079	1.897576	1.195388
H	5.429689	-2.617654	-1.893090
C	-5.011784	4.031597	1.147994
C	6.633483	-0.802869	-1.805983
H	-6.061434	4.332335	1.101384
H	7.583972	-1.335324	-1.720405
C	-4.011684	5.025739	1.153403
C	6.633679	0.608060	-1.803956
H	-4.305344	6.077518	1.110709
H	7.584249	1.140055	-1.716595
C	-2.657128	4.688745	1.213750
C	5.444874	1.332941	-1.903997
H	-1.873148	5.447374	1.209652
H	5.430351	2.423386	-1.886136
C	-2.329935	3.331581	1.270084
C	4.255939	0.606981	-2.006936
N	-3.261101	-0.107603	1.292392
N	2.485479	-2.473753	-2.061118
C	-2.637602	-1.270499	1.311033
C	1.225761	-2.850594	-2.082663
N	-1.287185	-1.498929	1.368869
N	0.108383	-2.043186	-2.136733
C	-1.052439	-2.847885	1.333626
C	-1.008702	-2.850742	-2.087274
C	-2.331300	-3.546895	1.259122
C	-0.595429	-4.244591	-2.017865
C	-2.657745	-4.901914	1.175760
C	-1.321747	-5.433844	-1.921635
H	-1.874659	-5.661419	1.179053
H	-2.412256	-5.419468	-1.908726
C	-4.010201	-5.237031	1.078521
C	-0.597326	-6.623037	-1.822090
H	-4.303102	-6.287931	1.012384
H	-1.129716	-7.573849	-1.739862
C	-5.010000	-4.242614	1.065685
C	0.813547	-6.622895	-1.818272
C	-4.683317	-2.887202	1.149237
C	1.538279	-5.433578	-1.914117
H	-5.447869	-2.109143	1.130781
H	2.628710	-5.418930	-1.895426
C	-3.330818	-2.552521	1.245790
C	0.812284	-4.244454	-2.014224
N	0.111418	-3.469695	1.321295
N	-2.268599	-2.473646	-2.070205
N	0.120615	-0.110988	-0.327027
H	4.534267	-6.281572	1.026389
H	-7.368250	-1.334607	-1.755114
H	-6.058446	-4.541889	0.989689
H	1.345639	-7.573626	-1.733135
O	0.530397	1.918080	4.123454
O	0.128390	-0.130984	3.220079
H	0.923164	1.223111	4.671173
H	-0.785028	-0.176058	3.579636
O	-2.442740	-0.129475	4.409606
H	-2.481931	0.850634	4.497974
H	-3.193465	-0.373033	3.858305
O	-2.047074	2.561033	4.616338
H	-2.315071	3.162435	3.913743
H	-1.079339	2.394073	4.479585

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	N87	1.972291
Fe1	N59	1.969252
Fe1	N5	1.974052
Fe1	O117	1.880449
Fe1	N111	1.666990
Fe1	N31	1.970112
Fe2	N88	1.958109
Fe2	N60	1.957230
Fe2	N111	1.595354
Fe2	N32	1.956540
Fe2	N6	1.955588
C3	N5	1.370111
C3	C25	1.461445
C3	N109	1.317010
C4	N6	1.380207
C4	N110	1.314890
C4	C26	1.455369
N5	C7	1.367320
N6	C8	1.379872
C7	C9	1.461666
C7	N27	1.318927
C8	N28	1.315022
C8	C10	1.455286
C9	C11	1.395455
C9	C25	1.408918
C10	C12	1.396891
C10	C26	1.407599
C11	H13	1.090940
C11	C15	1.397626
C12	H14	1.090731
C12	C16	1.395982
C15	H17	1.092990
C15	C19	1.409388
C16	H18	1.092820
C16	C20	1.410967
C19	C21	1.397611
C19	H112	1.092994
C20	C22	1.395986
C20	H113	1.092823
C21	C25	1.395499
C21	H23	1.090950
C22	C26	1.396859
C22	H24	1.090694
N27	C29	1.319336
N28	C30	1.315079
C29	C53	1.462433
C29	N31	1.365686
C30	C54	1.455397
C30	N32	1.379588
N31	C33	1.369042
N32	C34	1.379947
C33	C35	1.461172
C33	N55	1.315383
C34	C36	1.455432
C34	N56	1.314831
C35	C53	1.408157
C35	C37	1.394698
C36	C38	1.396739
C36	C54	1.407557
C37	C41	1.398063
C37	H39	1.090850
C38	H40	1.090681
C38	C42	1.396035
C41	C45	1.408881
C41	H43	1.092999
C42	H44	1.092805
C42	C46	1.410851
C45	H47	1.093002
C45	C49	1.398111
C46	H48	1.092818
C46	C50	1.396044
C49	C53	1.394888
C49	H51	1.090968
C50	H52	1.090736
C50	C54	1.396802
N55	C57	1.318381
N56	C58	1.315047
C57	C81	1.460003
C57	N59	1.368476
C58	N60	1.379738
C58	C82	1.455323
N59	C61	1.369957
N60	C62	1.379968
C61	C63	1.458799
C61	N83	1.319507
C62	N84	1.315010
C62	C64	1.455375
C63	C81	1.410971
C63	C65	1.396372
C64	C66	1.396871
C64	C82	1.407652
C65	C69	1.396989
C65	H67	1.090951
C66	H68	1.090683
C66	C70	1.395969
C69	C73	1.410159
C69	H71	1.092877
C70	H72	1.092823
C70	C74	1.410930
C73	C77	1.397150
C73	H75	1.092839
C74	H76	1.092810
C74	C78	1.395965
C77	C81	1.397184
C77	H79	1.090944
C78	H80	1.090688
C78	C82	1.396847
N83	C85	1.319631
N84	C86	1.315052
C85	N87	1.370821
C85	C107	1.458899
C86	N88	1.379625
C86	C108	1.455504
N87	C89	1.369682
N88	C90	1.379301
C89	C91	1.459332
C89	N109	1.319607
C90	N110	1.315231
C90	C92	1.455482
C91	C107	1.409962
C91	C93	1.396278
C92	C94	1.396825
C92	C108	1.407718
C93	C97	1.396745
C93	H95	1.090909
C94	H96	1.090680
C94	C98	1.396021
C97	C101	1.410187
C97	H99	1.092957
C98	H100	1.092815
C98	C102	1.410878
C101	C103	1.396726
C101	H114	1.092968
C102	H115	1.092822
C102	C104	1.396029
C103	C107	1.396634
C103	H105	1.090989
C104	C108	1.396820
C104	H106	1.090690
O116	H118	0.968114
O117	H119	0.982673
O120	H122	0.962726
O120	H121	0.984865
O123	H125	0.991508
O123	H124	0.962884

Total SCF energy

	Value	Units
Total Energy	-6217.49930969857542	Eh
Nuclear Repulsion	19847.42353534372887	Eh
Electronic Energy	-26064.92272795284953	Eh
One Electron Energy	-48106.05918445339194	Eh
Two Electron Energy	22041.13645650054241	Eh
Potential Energy	-12400.03972305364914	Eh
Kinetic Energy	6182.54041335507372	Eh
Virial Ratio	2.00565445496611

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.202250201	7.367819985	0.165569784
y	5.374929831	-5.635928482	-0.260998651
z	18.250874896	-21.234488025	-2.983613130
μ [Debye]			7.624326775

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-6217.4993097	Eh
Dispersion correction	-0.46801154	Eh
Final Single Point Energy	-6217.96764833	Eh
Nuclear Repulsion	19847.42353534	Eh
<S^2>	1.583	(expected value: 0.75)

JOB |

Atomic coordinates [Å]

125
/Frequency FeOHOH-2H2O
Fe	0.108286	-0.105649	1.339868
Fe	0.108987	-0.096763	-1.922285
C	1.272134	-2.848867	1.342515
C	-2.643942	-1.213853	-2.085291
N	1.505677	-1.499378	1.382259
N	-1.835811	-0.095770	-2.127464
C	2.852821	-1.268984	1.341259
C	-2.643839	1.021391	-2.072100
C	3.550624	-2.551627	1.275445
C	-4.037552	0.607358	-2.009141
C	4.903704	-2.881202	1.186808
C	-5.226950	1.333074	-1.909199
H	5.665363	-2.100195	1.179412
H	-5.212186	2.423465	-1.886338
C	5.234751	-4.236075	1.096979
C	-6.416625	0.608150	-1.820148
H	6.284457	-4.532254	1.026151
H	-7.367608	1.139908	-1.735745
C	4.237877	-5.232379	1.097379
C	-6.416877	-0.802776	-1.831073
C	2.883182	-4.900797	1.187695
C	-5.227468	-1.526789	-1.930534
H	2.102043	-5.662338	1.181065
H	-5.213162	-2.617357	-1.923561
C	2.554017	-3.547535	1.275851
C	-4.037728	-0.800210	-2.018966
N	3.476882	-0.107177	1.322814
N	-2.268074	2.281340	-2.047466
C	2.850707	1.054010	1.336851
C	-1.008151	2.657724	-2.066138
N	1.504771	1.283771	1.363414
N	0.108761	1.849745	-2.120215
C	1.271256	2.632158	1.323222
C	1.226468	2.657637	-2.072430
C	2.552994	3.331739	1.270478
C	0.813069	4.051345	-2.001832
C	2.881308	4.684872	1.190190
C	1.539589	5.240299	-1.904774
H	2.099610	5.445667	1.180368
H	2.630101	5.225707	-1.892536
C	4.236980	5.018080	1.114664
C	0.815381	6.429450	-1.802968
H	4.532404	6.068497	1.051420
H	1.347946	7.380061	-1.719727
C	5.234242	4.022908	1.121318
C	-0.595460	6.429523	-1.798151
H	6.284459	4.319902	1.062212
H	-1.127328	7.380243	-1.711559
C	4.903115	2.667130	1.204623
C	-1.320347	5.240371	-1.895143
H	5.665626	1.886882	1.203948
H	-2.410826	5.225908	-1.876426
C	3.549840	2.337200	1.278763
C	-0.594473	4.051369	-1.997119
N	0.112347	3.253632	1.292806
N	2.486192	2.281274	-2.057178
C	-1.049552	2.631107	1.317294
C	2.862459	1.021382	-2.078545
N	-1.286984	1.283910	1.354895
N	2.054710	-0.095817	-2.134240
C	-2.637041	1.054967	1.314144
C	2.862251	-1.213541	-2.080670
C	-3.330783	2.337451	1.268575
C	4.255787	-0.800059	-2.008461
C	-4.684243	2.675073	1.205565
C	5.444729	-1.526403	-1.908068
H	-5.449934	1.898030	1.195987
H	5.430114	-2.616897	-1.893515
C	-5.011386	4.031993	1.147936
C	6.633649	-0.801938	-1.806311
H	-6.060997	4.332832	1.101076
H	7.584218	-1.334268	-1.720840
C	-4.011196	5.026042	1.153126
C	6.633642	0.608991	-1.804138
H	-4.304734	6.077840	1.109997
H	7.584137	1.141112	-1.716760
C	-2.656681	4.688893	1.213726
C	5.444729	1.333714	-1.904061
H	-1.872626	5.447443	1.209571
H	5.430046	2.424154	-1.886069
C	-2.329631	3.331713	1.270528
C	4.255893	0.607595	-2.007033
N	-3.261230	-0.107369	1.292725
N	2.485853	-2.473372	-2.061007
C	-2.637828	-1.270330	1.311005
C	1.226176	-2.850360	-2.082543
N	-1.287419	-1.498902	1.368720
N	0.108711	-2.043086	-2.136747
C	-1.052863	-2.847903	1.333344
C	-1.008294	-2.850779	-2.087359
C	-2.331807	-3.546745	1.258802
C	-0.594852	-4.244586	-2.017895
C	-2.658436	-4.901718	1.175409
C	-1.321006	-5.433947	-1.921824
H	-1.875454	-5.661330	1.178620
H	-2.411518	-5.419729	-1.909102
C	-4.010935	-5.236661	1.078194
C	-0.596438	-6.623034	-1.822103
H	-4.303973	-6.287520	1.012016
H	-1.128710	-7.573922	-1.739958
C	-5.010607	-4.242112	1.065393
C	0.814433	-6.622692	-1.818037
C	-4.683746	-2.886746	1.149010
C	1.539008	-5.433276	-1.913822
H	-5.448187	-2.108581	1.130520
H	2.629434	-5.418478	-1.895024
C	-3.331202	-2.552249	1.245585
C	0.812858	-4.244259	-2.014052
N	0.110918	-3.469867	1.321181
N	-2.268238	-2.473835	-2.070362
N	0.120613	-0.110916	-0.327037
H	4.533487	-6.282271	1.026811
H	-7.368068	-1.335426	-1.755057
H	-6.059089	-4.541252	0.989370
H	1.346651	-7.573343	-1.732798
O	0.530899	1.917883	4.123733
O	0.128402	-0.130725	3.220074
H	0.923729	1.223048	4.671616
H	-0.784854	-0.175529	3.579979
O	-2.442560	-0.128812	4.410194
H	-2.481742	0.851314	4.498664
H	-3.193425	-0.372307	3.859050
O	-2.046752	2.561435	4.616817
H	-2.314025	3.162739	3.913815
H	-1.079081	2.394217	4.479953

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	N87	1.972303
Fe1	N59	1.969233
Fe1	N5	1.974077
Fe1	O117	1.880481
Fe1	N111	1.666959
Fe1	N31	1.970079
Fe2	N88	1.958103
Fe2	N60	1.957234
Fe2	N111	1.595353
Fe2	N32	1.956545
Fe2	N6	1.955592
C3	N5	1.370125
C3	C25	1.461439
C3	N109	1.317011
C4	N6	1.380204
C4	N110	1.314888
C4	C26	1.455383
N5	C7	1.367318
N6	C8	1.379863
C7	C9	1.461654
C7	N27	1.318934
C8	N28	1.315020
C8	C10	1.455274
C9	C11	1.395458
C9	C25	1.408921
C10	C12	1.396896
C10	C26	1.407602
C11	H13	1.090940
C11	C15	1.397620
C12	H14	1.090731
C12	C16	1.395984
C15	H17	1.092987
C15	C19	1.409390
C16	H18	1.092822
C16	C20	1.410968
C19	C21	1.397606
C19	H112	1.092995
C20	C22	1.395987
C20	H113	1.092821
C21	C25	1.395507
C21	H23	1.090948
C22	C26	1.396860
C22	H24	1.090684
N27	C29	1.319336
N28	C30	1.315074
C29	C53	1.462442
C29	N31	1.365664
C30	C54	1.455383
C30	N32	1.379582
N31	C33	1.369048
N32	C34	1.379943
C33	C35	1.461180
C33	N55	1.315380
C34	C36	1.455440
C34	N56	1.314833
C35	C53	1.408147
C35	C37	1.394706
C36	C38	1.396733
C36	C54	1.407550
C37	C41	1.398062
C37	H39	1.090852
C38	H40	1.090678
C38	C42	1.396038
C41	C45	1.408880
C41	H43	1.093001
C42	H44	1.092802
C42	C46	1.410849
C45	H47	1.093003
C45	C49	1.398113
C46	H48	1.092818
C46	C50	1.396048
C49	C53	1.394885
C49	H51	1.090968
C50	H52	1.090736
C50	C54	1.396788
N55	C57	1.318388
N56	C58	1.315052
C57	C81	1.460013
C57	N59	1.368476
C58	N60	1.379744
C58	C82	1.455332
N59	C61	1.369938
N60	C62	1.379963
C61	C63	1.458808
C61	N83	1.319506
C62	N84	1.315004
C62	C64	1.455378
C63	C81	1.410981
C63	C65	1.396357
C64	C66	1.396867
C64	C82	1.407655
C65	C69	1.396988
C65	H67	1.090949
C66	H68	1.090689
C66	C70	1.395971
C69	C73	1.410156
C69	H71	1.092878
C70	H72	1.092823
C70	C74	1.410931
C73	C77	1.397159
C73	H75	1.092842
C74	H76	1.092808
C74	C78	1.395966
C77	C81	1.397185
C77	H79	1.090943
C78	H80	1.090687
C78	C82	1.396848
N83	C85	1.319637
N84	C86	1.315055
C85	N87	1.370832
C85	C107	1.458891
C86	N88	1.379622
C86	C108	1.455499
N87	C89	1.369698
N88	C90	1.379314
C89	C91	1.459327
C89	N109	1.319611
C90	N110	1.315232
C90	C92	1.455492
C91	C107	1.409960
C91	C93	1.396278
C92	C94	1.396821
C92	C108	1.407715
C93	C97	1.396743
C93	H95	1.090909
C94	H96	1.090679
C94	C98	1.396020
C97	C101	1.410190
C97	H99	1.092957
C98	H100	1.092817
C98	C102	1.410877
C101	C103	1.396727
C101	H114	1.092968
C102	H115	1.092822
C102	C104	1.396028
C103	C107	1.396635
C103	H105	1.090987
C104	C108	1.396818
C104	H106	1.090688
O116	H118	0.968136
O117	H119	0.982637
O120	H122	0.962729
O120	H121	0.984890
O123	H125	0.991504
O123	H124	0.962919

Total SCF energy

	Value	Units
Total Energy	-6217.49963778741858	Eh
Nuclear Repulsion	19846.04968156007453	Eh
Electronic Energy	-26063.54921688491231	Eh
One Electron Energy	-48103.20724076296028	Eh
Two Electron Energy	22039.65802387804797	Eh
Potential Energy	-12400.04006029816810	Eh
Kinetic Energy	6182.54042251075043	Eh
Virial Ratio	2.00565450654384

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.200456180	7.366077373	0.165621193
y	5.376634562	-5.637980170	-0.261345608
z	18.251164276	-21.235187747	-2.984023471
μ [Debye]			7.625448218

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-6217.49963779	Eh
Dispersion correction	-0.46800333	Eh
Final Single Point Energy	-6217.96764824	Eh
Nuclear Repulsion	19846.04968156	Eh
Zero point vibrational energy	0.91669551	Eh
<S^2>	1.583	(expected value: 0.75)


Total enthalpy	-6216.98491057	Eh
Electronic entropy	0.00065446	Eh
Vibrational entropy	0.10872735	Eh
Rotational entropy	0.01937326	Eh
Translational entropy	0.02241491	Eh
Final entropy	0.15116997	Eh
Final Gibbs free energy	-6217.13608055	Eh

Report data

This HTML file

Title:	/Frequency FeOHOH-2H2O
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501024
Program:	Orca 6.1.1 - RELEASE
Author:	Phung, Quan
Formula:	C64H38Fe2N17O4
Calculation type:	Geometry optimization
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

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