/20H2O/gas CONF56

JOB |

Atomic coordinates [Å]

60
/20H2O/gas CONF56_orca
O	1.001320	-2.332195	-2.805938
H	1.949877	-2.142960	-2.541907
H	1.036663	-3.040560	-3.451230
H	2.770385	-2.141915	1.094636
H	-3.033361	1.552756	1.948999
H	-4.692429	0.256712	-1.933013
O	-2.305181	-0.829907	-0.144562
H	-2.965155	-0.715011	-0.867449
O	3.438974	-1.835949	-2.077026
H	3.667093	-0.893836	-2.169533
H	-2.006022	0.067926	0.097033
H	3.559225	-2.041310	-1.133027
O	-3.488905	1.263885	2.771825
H	-4.237076	1.848950	2.897285
O	3.679439	-2.226398	0.720327
H	4.042471	-3.047205	1.055652
O	-3.984856	-0.336757	-2.187358
H	-3.395959	0.187748	-2.771810
O	-0.711540	-1.615035	3.544425
H	-0.733215	-2.316344	4.198935
H	-1.596264	-1.658585	3.068836
O	-1.113529	1.020903	4.390474
H	-2.017017	1.130812	4.052274
H	-0.899023	0.081710	4.230360
O	-2.219303	1.184835	-3.553561
H	-1.325527	0.707971	-3.586004
H	-2.390639	1.486201	-4.447906
O	-0.351025	-2.732612	-0.415988
H	-1.086168	-2.088715	-0.427805
H	0.083428	-2.664851	-1.285707
O	4.361839	0.635503	0.651793
H	4.449844	-0.316462	0.797820
H	3.425820	0.811939	0.881634
O	0.168379	2.324234	2.563591
H	0.424539	3.200418	2.855584
H	-0.256921	1.854545	3.341641
O	1.650055	0.798741	0.885409
H	1.396188	-0.135571	1.079194
H	1.209243	1.360378	1.553024
O	-1.861489	1.811457	0.701967
H	-1.752120	2.328676	-0.139315
H	-1.093979	2.043925	1.255417
O	4.045980	0.930787	-1.940137
H	4.815524	1.302496	-2.373983
H	4.262706	0.873030	-0.969055
O	1.307717	1.706777	-1.647304
H	1.324116	1.336131	-0.737319
H	2.242411	1.714920	-1.908473
O	0.118615	0.183881	-3.569212
H	0.587184	0.699114	-2.878426
H	0.324036	-0.749861	-3.380015
O	-3.021029	-1.577284	2.359138
H	-2.849850	-1.455800	1.399754
H	-3.428909	-0.740450	2.623511
O	-1.298611	3.018952	-1.589373
H	-1.703581	2.504287	-2.309112
H	-0.350227	2.832232	-1.665796
O	1.153324	-1.776648	1.439645
H	0.580679	-2.189381	0.718994
H	0.621557	-1.804775	2.257223

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.002638
O1	H3	0.958870
H4	O15	0.986724
H5	O13	0.983875
H6	O17	0.957892
O7	H11	0.976713
O7	H8	0.985562
O9	H10	0.973742
O9	H12	0.973534
O13	H14	0.958019
O15	H16	0.958102
O17	H18	0.981575
O19	H21	1.005394
O19	H20	0.959525
O22	H23	0.970953
O22	H24	0.976592
O25	H26	1.013552
O25	H27	0.959182
O28	H30	0.974552
O28	H29	0.977332
O31	H33	0.979841
O31	H32	0.967112
O34	H35	0.958424
O34	H36	1.003419
O37	H38	0.987390
O37	H39	0.977477
O40	H42	0.974382
O40	H41	0.993596
O43	H44	0.958430
O43	H45	0.996648
O46	H47	0.982711
O46	H48	0.970530
O49	H50	0.980922
O49	H51	0.974611
O52	H53	0.982079
O52	H54	0.967755
O55	H57	0.969607
O55	H56	0.973090
O58	H59	1.008766
O58	H60	0.975705

Total SCF energy

	Value	Units
Total Energy	-1525.72879089	Eh
Nuclear Repulsion	2361.49379970	Eh
Electronic Energy	-3887.22259059	Eh
One Electron Energy	-6818.25975353	Eh
Two Electron Energy	2931.03716293	Eh
Potential Energy	-3042.04847784	Eh
Kinetic Energy	1516.31968695	Eh
Virial Ratio	2.00620522

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15049	-0.06062	-0.21111
y	0.67000	-0.12687	0.54313
z	0.19532	0.09035	0.28567
μ [Debye]			1.64956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.72879089	Eh
Dispersion correction	-0.02856133	Eh
Final Single Point Energy	-1525.55533268	Eh
Nuclear Repulsion	2361.4937997	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/gas CONF56_orca
O	1.001493	-2.331592	-2.805468
H	1.950358	-2.143473	-2.541554
H	1.035910	-3.040443	-3.450379
H	2.769262	-2.143349	1.093016
H	-3.032297	1.552808	1.949500
H	-4.694908	0.251091	-1.934414
O	-2.304616	-0.830813	-0.144874
H	-2.964510	-0.716018	-0.867779
O	3.439023	-1.835705	-2.077091
H	3.666997	-0.893514	-2.169489
H	-2.006641	0.066954	0.098172
H	3.558585	-2.041040	-1.132978
O	-3.488685	1.263141	2.771711
H	-4.236445	1.848625	2.897725
O	3.679383	-2.226079	0.720901
H	4.042135	-3.047450	1.055107
O	-3.981904	-0.337274	-2.187850
H	-3.398425	0.191552	-2.773666
O	-0.712289	-1.615229	3.543322
H	-0.732759	-2.315640	4.198818
H	-1.598431	-1.658883	3.070402
O	-1.112966	1.021108	4.389664
H	-2.016471	1.131494	4.051593
H	-0.899098	0.081729	4.229604
O	-2.218517	1.184952	-3.552963
H	-1.324753	0.708414	-3.584988
H	-2.389931	1.486374	-4.447334
O	-0.350272	-2.732455	-0.415824
H	-1.085605	-2.088847	-0.428085
H	0.084656	-2.664725	-1.285304
O	4.361639	0.634926	0.651111
H	4.449618	-0.317026	0.797073
H	3.425662	0.811418	0.881241
O	0.169423	2.324374	2.563419
H	0.424278	3.201334	2.854786
H	-0.255912	1.854664	3.341426
O	1.650273	0.798916	0.885401
H	1.396526	-0.135351	1.079822
H	1.209943	1.360726	1.553170
O	-1.861071	1.810882	0.701879
H	-1.751764	2.330614	-0.137819
H	-1.095196	2.044875	1.256967
O	4.045537	0.930203	-1.940484
H	4.815071	1.301661	-2.374620
H	4.262051	0.873812	-0.969268
O	1.307085	1.706853	-1.646213
H	1.324959	1.334198	-0.737086
H	2.241372	1.715056	-1.909049
O	0.118878	0.184152	-3.569241
H	0.588841	0.700524	-2.880174
H	0.324973	-0.749301	-3.379462
O	-3.022146	-1.577401	2.358803
H	-2.850708	-1.455877	1.399590
H	-3.429568	-0.740407	2.623378
O	-1.298788	3.018649	-1.588701
H	-1.703774	2.504265	-2.308625
H	-0.350260	2.832672	-1.665718
O	1.152995	-1.775906	1.439945
H	0.579661	-2.189150	0.720066
H	0.621856	-1.803618	2.257938

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.002688
O1	H3	0.958939
H4	O15	0.986729
H5	O13	0.983986
H6	O17	0.958529
O7	H11	0.976650
O7	H8	0.985510
O9	H10	0.973773
O9	H12	0.973554
O13	H14	0.958027
O15	H16	0.958088
O17	H18	0.981471
O19	H21	1.005389
O19	H20	0.959515
O22	H23	0.970978
O22	H24	0.976623
O25	H26	1.013375
O25	H27	0.959238
O28	H30	0.974549
O28	H29	0.977290
O31	H33	0.979879
O31	H32	0.967087
O34	H35	0.958595
O34	H36	1.003410
O37	H38	0.987442
O37	H39	0.977464
O40	H42	0.974392
O40	H41	0.993560
O43	H44	0.958456
O43	H45	0.996654
O46	H47	0.982702
O46	H48	0.970589
O49	H50	0.980978
O49	H51	0.974590
O52	H53	0.981962
O52	H54	0.967756
O55	H57	0.969652
O55	H56	0.973085
O58	H59	1.008815
O58	H60	0.975699

Total SCF energy

	Value	Units
Total Energy	-1525.72883543	Eh
Nuclear Repulsion	2361.68819178	Eh
Electronic Energy	-3887.41702721	Eh
One Electron Energy	-6818.66675780	Eh
Two Electron Energy	2931.24973059	Eh
Potential Energy	-3042.04848007	Eh
Kinetic Energy	1516.31964465	Eh
Virial Ratio	2.00620528

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16122	-0.05965	-0.22087
y	0.67366	-0.12756	0.54610
z	0.19703	0.08942	0.28644
μ [Debye]			1.66495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.72883543	Eh
Dispersion correction	-0.02856311	Eh
Final Single Point Energy	-1525.55533552	Eh
Nuclear Repulsion	2361.68819178	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/gas CONF56_orca
O	1.001493	-2.331592	-2.805468
H	1.950358	-2.143473	-2.541554
H	1.035910	-3.040443	-3.450379
H	2.769262	-2.143349	1.093016
H	-3.032297	1.552808	1.949500
H	-4.694908	0.251091	-1.934414
O	-2.304616	-0.830813	-0.144874
H	-2.964510	-0.716018	-0.867779
O	3.439023	-1.835705	-2.077091
H	3.666997	-0.893514	-2.169489
H	-2.006641	0.066954	0.098172
H	3.558585	-2.041040	-1.132978
O	-3.488685	1.263141	2.771711
H	-4.236445	1.848625	2.897725
O	3.679383	-2.226079	0.720901
H	4.042135	-3.047450	1.055107
O	-3.981904	-0.337274	-2.187850
H	-3.398425	0.191552	-2.773666
O	-0.712289	-1.615229	3.543322
H	-0.732759	-2.315640	4.198818
H	-1.598431	-1.658883	3.070402
O	-1.112966	1.021108	4.389664
H	-2.016471	1.131494	4.051593
H	-0.899098	0.081729	4.229604
O	-2.218517	1.184952	-3.552963
H	-1.324753	0.708414	-3.584988
H	-2.389931	1.486374	-4.447334
O	-0.350272	-2.732455	-0.415824
H	-1.085605	-2.088847	-0.428085
H	0.084656	-2.664725	-1.285304
O	4.361639	0.634926	0.651111
H	4.449618	-0.317026	0.797073
H	3.425662	0.811418	0.881241
O	0.169423	2.324374	2.563419
H	0.424278	3.201334	2.854786
H	-0.255912	1.854664	3.341426
O	1.650273	0.798916	0.885401
H	1.396526	-0.135351	1.079822
H	1.209943	1.360726	1.553170
O	-1.861071	1.810882	0.701879
H	-1.751764	2.330614	-0.137819
H	-1.095196	2.044875	1.256967
O	4.045537	0.930203	-1.940484
H	4.815071	1.301661	-2.374620
H	4.262051	0.873812	-0.969268
O	1.307085	1.706853	-1.646213
H	1.324959	1.334198	-0.737086
H	2.241372	1.715056	-1.909049
O	0.118878	0.184152	-3.569241
H	0.588841	0.700524	-2.880174
H	0.324973	-0.749301	-3.379462
O	-3.022146	-1.577401	2.358803
H	-2.850708	-1.455877	1.399590
H	-3.429568	-0.740407	2.623378
O	-1.298788	3.018649	-1.588701
H	-1.703774	2.504265	-2.308625
H	-0.350260	2.832672	-1.665718
O	1.152995	-1.775906	1.439945
H	0.579661	-2.189150	0.720066
H	0.621856	-1.803618	2.257938

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.002688
O1	H3	0.958939
H4	O15	0.986729
H5	O13	0.983986
H6	O17	0.958529
O7	H11	0.976650
O7	H8	0.985510
O9	H10	0.973773
O9	H12	0.973554
O13	H14	0.958027
O15	H16	0.958088
O17	H18	0.981471
O19	H21	1.005389
O19	H20	0.959515
O22	H23	0.970978
O22	H24	0.976623
O25	H26	1.013375
O25	H27	0.959238
O28	H30	0.974549
O28	H29	0.977290
O31	H33	0.979879
O31	H32	0.967087
O34	H35	0.958595
O34	H36	1.003410
O37	H38	0.987442
O37	H39	0.977464
O40	H42	0.974392
O40	H41	0.993560
O43	H44	0.958456
O43	H45	0.996654
O46	H47	0.982702
O46	H48	0.970589
O49	H50	0.980978
O49	H51	0.974590
O52	H53	0.981962
O52	H54	0.967756
O55	H57	0.969652
O55	H56	0.973085
O58	H59	1.008815
O58	H60	0.975699

Total SCF energy

	Value	Units
Total Energy	-1525.72884385	Eh
Nuclear Repulsion	2361.68819178	Eh
Electronic Energy	-3887.41703564	Eh
One Electron Energy	-6818.66752165	Eh
Two Electron Energy	2931.25048602	Eh
Potential Energy	-3042.04902974	Eh
Kinetic Energy	1516.32018589	Eh
Virial Ratio	2.00620493

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16122	-0.05964	-0.22086
y	0.67366	-0.12753	0.54614
z	0.19703	0.08945	0.28647
μ [Debye]			1.66505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.72884385	Eh
Dispersion correction	-0.02856311	Eh
Final Single Point Energy	-1525.55534395	Eh
Nuclear Repulsion	2361.68819178	Eh

Report data

This HTML file

Title:	/20H2O/gas CONF56_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497067
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H40O20
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results