/21H2O/21-agua/Neutral/gas CONF28

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF28_orca
O	-1.538800	-2.132247	0.195191
H	-2.382229	-1.785426	0.557878
H	-1.679410	-2.489313	-0.703335
H	1.490031	-4.178152	-1.756702
H	-3.590068	0.871284	0.138523
H	-0.046786	-2.768296	0.985340
O	2.655451	0.948465	2.773200
H	1.920558	1.543724	2.511837
O	-3.469267	-0.689344	1.325041
H	-4.321760	-0.975019	1.659001
H	2.192093	0.141714	3.044096
H	-2.915945	-0.449867	2.126740
O	-3.631443	1.674511	-0.402386
H	-2.910732	1.607266	-1.050039
O	0.748981	-4.641211	-1.323894
H	0.843769	-4.444870	-0.383369
O	0.857020	-2.951602	1.309202
H	1.438412	-2.409064	0.741059
O	-0.059881	0.109615	-0.072969
H	-0.658651	-0.657802	0.059257
H	-0.493539	0.686882	-0.754259
O	-1.981350	-0.075997	3.359093
H	-1.072272	-0.418311	3.336623
H	-1.919616	0.895477	3.398594
O	-2.853699	3.750377	1.052650
H	-2.180011	4.163407	0.504475
H	-3.230573	3.015042	0.501651
O	0.487429	2.141616	1.707348
H	0.229234	1.344619	1.198328
H	-0.257787	2.350625	2.305475
O	2.465472	2.482216	-1.736252
H	2.024415	1.854637	-2.323435
H	2.880106	1.958293	-1.039273
O	-1.766044	2.682071	3.128045
H	-2.243701	3.118977	2.356132
H	-1.779017	3.304678	3.857202
O	0.226074	3.706829	-0.588137
H	1.068290	3.510435	-1.043485
H	0.357981	3.304752	0.290743
O	-1.303397	-3.269679	-2.262310
H	-0.568678	-3.855639	-1.933067
H	-1.939428	-3.847324	-2.688662
O	2.498621	-2.828247	-2.488798
H	2.461024	-2.160719	-1.749898
H	3.417448	-2.926506	-2.743557
O	0.655922	0.954083	-3.622792
H	0.717440	1.312970	-4.509630
H	0.566289	-0.030407	-3.731318
O	2.191999	-1.224915	-0.466629
H	1.374062	-0.664753	-0.471691
H	2.902073	-0.620024	-0.147775
O	3.769679	0.700647	0.438763
H	3.402015	0.807780	1.365815
H	4.724182	0.749462	0.509878
O	0.431175	-1.645656	-3.952384
H	-0.294222	-2.079776	-3.477698
H	1.232071	-2.085440	-3.619844
O	0.719517	-1.208343	3.377835
H	0.814480	-1.673648	4.211224
H	0.793141	-1.898525	2.676401
O	-1.182189	1.776231	-1.779651
H	-0.743825	2.581732	-1.400048
H	-0.679171	1.556021	-2.589391

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	0.981427
O1	H3	0.977045
H4	O15	0.975142
H5	O13	0.969262
H6	O17	0.977422
O7	H8	0.981179
O7	H11	0.968985
O9	H12	1.003113
O9	H10	0.959106
O13	H14	0.971288
O15	H16	0.965465
O17	H18	0.977318
O19	H21	0.992700
O19	H20	0.982313
O22	H23	0.971651
O22	H24	0.974235
O25	H27	0.993152
O25	H26	0.961741
O28	H29	0.980291
O28	H30	0.978155
O31	H33	0.965503
O31	H32	0.966008
O34	H36	0.958894
O34	H35	1.007419
O37	H39	0.975446
O37	H38	0.977364
O40	H42	0.959159
O40	H41	0.995772
O43	H44	0.996484
O43	H45	0.958541
O46	H47	0.958679
O46	H48	0.994501
O49	H51	0.985782
O49	H50	0.991377
O52	H54	0.958393
O52	H53	1.003035
O55	H57	0.972331
O55	H56	0.969530
O58	H59	0.959200
O58	H60	0.986804
O61	H62	0.992519
O61	H63	0.978365

Total SCF energy

	Value	Units
Total Energy	-1602.01438271	Eh
Nuclear Repulsion	2608.18469931	Eh
Electronic Energy	-4210.19908202	Eh
One Electron Energy	-7415.23530937	Eh
Two Electron Energy	3205.03622735	Eh
Potential Energy	-3194.12067394	Eh
Kinetic Energy	1592.10629122	Eh
Virial Ratio	2.00622326

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91489	-0.29662	0.61827
y	-1.87942	-0.02070	-1.90013
z	0.23262	0.04604	0.27866
μ [Debye]			5.12814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01438271	Eh
Dispersion correction	-0.03161072	Eh
Final Single Point Energy	-1601.83323474	Eh
Nuclear Repulsion	2608.18469931	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF28_orca
O	-1.538720	-2.132378	0.195377
H	-2.382006	-1.785927	0.558893
H	-1.679473	-2.487100	-0.704074
H	1.490388	-4.178013	-1.756306
H	-3.590025	0.871101	0.138751
H	-0.046539	-2.768514	0.984493
O	2.655401	0.948529	2.773081
H	1.920784	1.543848	2.511126
O	-3.469134	-0.689055	1.325272
H	-4.321591	-0.975238	1.658729
H	2.191691	0.142112	3.044414
H	-2.915667	-0.451474	2.127458
O	-3.631493	1.674188	-0.402373
H	-2.910797	1.606838	-1.050078
O	0.748780	-4.640806	-1.324168
H	0.843372	-4.445351	-0.383444
O	0.856942	-2.951234	1.309447
H	1.438846	-2.409468	0.741051
O	-0.060053	0.109621	-0.072511
H	-0.659681	-0.657393	0.058177
H	-0.491323	0.687087	-0.755197
O	-1.981215	-0.075874	3.359354
H	-1.072114	-0.418203	3.336983
H	-1.919485	0.895596	3.398075
O	-2.853945	3.750047	1.052754
H	-2.180809	4.163657	0.504353
H	-3.230674	3.014570	0.501758
O	0.487326	2.141951	1.707172
H	0.229961	1.344532	1.198373
H	-0.257955	2.350147	2.305458
O	2.464378	2.482228	-1.735630
H	2.025136	1.854667	-2.324209
H	2.881041	1.957974	-1.040094
O	-1.765675	2.682261	3.128155
H	-2.243989	3.118178	2.356040
H	-1.779268	3.305155	3.856949
O	0.225671	3.706698	-0.588129
H	1.068044	3.510447	-1.043238
H	0.357742	3.305471	0.291108
O	-1.303322	-3.269062	-2.262203
H	-0.569187	-3.855649	-1.932852
H	-1.939658	-3.846117	-2.688979
O	2.498312	-2.827754	-2.489027
H	2.461700	-2.161164	-1.749223
H	3.417110	-2.927671	-2.743227
O	0.654867	0.954388	-3.622832
H	0.717874	1.312797	-4.509815
H	0.568667	-0.030447	-3.730871
O	2.191918	-1.224883	-0.466633
H	1.374002	-0.664725	-0.471686
H	2.901769	-0.620465	-0.146377
O	3.769370	0.701029	0.438626
H	3.402201	0.806738	1.365991
H	4.723988	0.749383	0.509479
O	0.431176	-1.645423	-3.952457
H	-0.294595	-2.078607	-3.477503
H	1.231668	-2.085896	-3.619843
O	0.719317	-1.208184	3.377899
H	0.815093	-1.673555	4.211131
H	0.792648	-1.898312	2.676355
O	-1.182390	1.776154	-1.779303
H	-0.743378	2.581802	-1.400807
H	-0.680055	1.555062	-2.589223

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	0.981480
O1	H3	0.977063
H4	O15	0.975143
H5	O13	0.969270
H6	O17	0.977374
O7	H8	0.981166
O7	H11	0.968998
O9	H12	1.003132
O9	H10	0.959050
O13	H14	0.971319
O15	H16	0.965459
O17	H18	0.977342
O19	H21	0.992734
O19	H20	0.982315
O22	H23	0.971676
O22	H24	0.974199
O25	H27	0.993201
O25	H26	0.961732
O28	H29	0.980301
O28	H30	0.978129
O31	H33	0.965516
O31	H32	0.966018
O34	H36	0.958813
O34	H35	1.007457
O37	H39	0.975440
O37	H38	0.977359
O40	H42	0.959194
O40	H41	0.995746
O43	H44	0.996490
O43	H45	0.958536
O46	H47	0.958731
O46	H48	0.994486
O49	H51	0.985786
O49	H50	0.991357
O52	H54	0.958464
O52	H53	1.002992
O55	H57	0.972335
O55	H56	0.969522
O58	H59	0.959176
O58	H60	0.986822
O61	H62	0.992502
O61	H63	0.978362

Total SCF energy

	Value	Units
Total Energy	-1602.01440017	Eh
Nuclear Repulsion	2608.26823419	Eh
Electronic Energy	-4210.28263436	Eh
One Electron Energy	-7415.41029523	Eh
Two Electron Energy	3205.12766088	Eh
Potential Energy	-3194.12113553	Eh
Kinetic Energy	1592.10673536	Eh
Virial Ratio	2.00622299

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92428	-0.29807	0.62622
y	-1.88697	-0.01928	-1.90625
z	0.22836	0.04622	0.27458
μ [Debye]			5.14758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01440017	Eh
Dispersion correction	-0.03161156	Eh
Final Single Point Energy	-1601.83323687	Eh
Nuclear Repulsion	2608.26823419	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF28_orca
O	-1.538720	-2.132378	0.195377
H	-2.382006	-1.785927	0.558893
H	-1.679473	-2.487100	-0.704074
H	1.490388	-4.178013	-1.756306
H	-3.590025	0.871101	0.138751
H	-0.046539	-2.768514	0.984493
O	2.655401	0.948529	2.773081
H	1.920784	1.543848	2.511126
O	-3.469134	-0.689055	1.325272
H	-4.321591	-0.975238	1.658729
H	2.191691	0.142112	3.044414
H	-2.915667	-0.451474	2.127458
O	-3.631493	1.674188	-0.402373
H	-2.910797	1.606838	-1.050078
O	0.748780	-4.640806	-1.324168
H	0.843372	-4.445351	-0.383444
O	0.856942	-2.951234	1.309447
H	1.438846	-2.409468	0.741051
O	-0.060053	0.109621	-0.072511
H	-0.659681	-0.657393	0.058177
H	-0.491323	0.687087	-0.755197
O	-1.981215	-0.075874	3.359354
H	-1.072114	-0.418203	3.336983
H	-1.919485	0.895596	3.398075
O	-2.853945	3.750047	1.052754
H	-2.180809	4.163657	0.504353
H	-3.230674	3.014570	0.501758
O	0.487326	2.141951	1.707172
H	0.229961	1.344532	1.198373
H	-0.257955	2.350147	2.305458
O	2.464378	2.482228	-1.735630
H	2.025136	1.854667	-2.324209
H	2.881041	1.957974	-1.040094
O	-1.765675	2.682261	3.128155
H	-2.243989	3.118178	2.356040
H	-1.779268	3.305155	3.856949
O	0.225671	3.706698	-0.588129
H	1.068044	3.510447	-1.043238
H	0.357742	3.305471	0.291108
O	-1.303322	-3.269062	-2.262203
H	-0.569187	-3.855649	-1.932852
H	-1.939658	-3.846117	-2.688979
O	2.498312	-2.827754	-2.489027
H	2.461700	-2.161164	-1.749223
H	3.417110	-2.927671	-2.743227
O	0.654867	0.954388	-3.622832
H	0.717874	1.312797	-4.509815
H	0.568667	-0.030447	-3.730871
O	2.191918	-1.224883	-0.466633
H	1.374002	-0.664725	-0.471686
H	2.901769	-0.620465	-0.146377
O	3.769370	0.701029	0.438626
H	3.402201	0.806738	1.365991
H	4.723988	0.749383	0.509479
O	0.431176	-1.645423	-3.952457
H	-0.294595	-2.078607	-3.477503
H	1.231668	-2.085896	-3.619843
O	0.719317	-1.208184	3.377899
H	0.815093	-1.673555	4.211131
H	0.792648	-1.898312	2.676355
O	-1.182390	1.776154	-1.779303
H	-0.743378	2.581802	-1.400807
H	-0.680055	1.555062	-2.589223

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	0.981480
O1	H3	0.977063
H4	O15	0.975143
H5	O13	0.969270
H6	O17	0.977374
O7	H8	0.981166
O7	H11	0.968998
O9	H12	1.003132
O9	H10	0.959050
O13	H14	0.971319
O15	H16	0.965459
O17	H18	0.977342
O19	H21	0.992734
O19	H20	0.982315
O22	H23	0.971676
O22	H24	0.974199
O25	H27	0.993201
O25	H26	0.961732
O28	H29	0.980301
O28	H30	0.978129
O31	H33	0.965516
O31	H32	0.966018
O34	H36	0.958813
O34	H35	1.007457
O37	H39	0.975440
O37	H38	0.977359
O40	H42	0.959194
O40	H41	0.995746
O43	H44	0.996490
O43	H45	0.958536
O46	H47	0.958731
O46	H48	0.994486
O49	H51	0.985786
O49	H50	0.991357
O52	H54	0.958464
O52	H53	1.002992
O55	H57	0.972335
O55	H56	0.969522
O58	H59	0.959176
O58	H60	0.986822
O61	H62	0.992502
O61	H63	0.978362

Total SCF energy

	Value	Units
Total Energy	-1602.01440113	Eh
Nuclear Repulsion	2608.26823419	Eh
Electronic Energy	-4210.28263531	Eh
One Electron Energy	-7415.41017551	Eh
Two Electron Energy	3205.12754019	Eh
Potential Energy	-3194.12119155	Eh
Kinetic Energy	1592.10679043	Eh
Virial Ratio	2.00622296

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92428	-0.29815	0.62614
y	-1.88697	-0.01922	-1.90620
z	0.22836	0.04623	0.27459
μ [Debye]			5.14740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01440113	Eh
Dispersion correction	-0.03161156	Eh
Final Single Point Energy	-1601.83323783	Eh
Nuclear Repulsion	2608.26823419	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/gas CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495575
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42O21
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