/21H2O/21-agua/Neutral/water CONF195

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF195_orca
O	1.748050	-4.556532	0.431034
H	2.107147	-4.557968	1.323826
H	2.054230	-3.709314	0.040912
H	-1.480413	-3.295903	-0.726116
H	-2.915945	-0.919746	-3.273542
H	0.083389	-4.352206	0.594486
O	1.025048	-0.473752	0.962336
H	0.718754	0.237012	0.347992
O	-1.199380	-1.716484	1.906242
H	-1.136345	-2.644777	1.607850
H	1.288044	-0.018194	1.788940
H	-0.412839	-1.272403	1.515624
O	-2.715489	0.000598	-3.468952
H	-2.684711	0.437121	-2.586987
O	-1.728178	-2.742116	-1.498078
H	-1.920091	-1.874655	-1.126281
O	-0.885147	-4.161230	0.672516
H	-1.309043	-4.992407	0.907907
O	-2.475784	3.476816	0.801224
H	-1.516399	3.645395	0.791314
H	-2.604764	2.817127	0.098287
O	1.340629	0.826395	3.387265
H	0.425448	0.621646	3.704150
H	1.935876	0.392629	4.006485
O	2.329618	3.079485	2.090737
H	2.928477	2.577274	1.496896
H	1.938794	2.384427	2.652524
O	-2.546546	1.209051	-1.047175
H	-1.566234	1.234626	-0.952774
H	-2.855817	0.596943	-0.338516
O	0.608347	-2.401072	-2.745844
H	-0.260893	-2.547033	-2.291994
H	0.788261	-3.219993	-3.219567
O	-2.995330	1.794009	2.832918
H	-3.759192	2.134276	3.308264
H	-2.782342	2.467825	2.141815
O	0.319036	3.777726	0.542810
H	1.080945	3.568508	1.150863
H	0.636051	4.462252	-0.054832
O	-0.115476	-0.279111	-4.359424
H	-1.036230	-0.123933	-4.056820
H	0.159101	-1.083516	-3.874858
O	-1.151107	0.123601	4.102908
H	-1.218647	-0.642446	3.508794
H	-1.765205	0.775044	3.713553
O	3.668346	0.250538	-1.725333
H	2.931094	0.652511	-2.219476
H	3.321571	-0.605286	-1.418607
O	0.125534	1.397522	-0.719090
H	0.224824	2.284827	-0.302730
H	0.624403	1.433013	-1.568758
O	4.058114	1.531030	0.642354
H	3.863378	1.107446	-0.224323
H	4.855079	2.046289	0.489286
O	2.421364	-2.134042	-0.692659
H	1.788377	-2.213164	-1.439210
H	1.966521	-1.553646	-0.044080
O	1.460268	1.376932	-3.045711
H	0.869359	0.797193	-3.600253
H	1.489958	2.233661	-3.482926
O	-3.394062	-0.344268	1.023484
H	-3.382496	0.372985	1.683735
H	-2.620469	-0.894813	1.272914

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	H3	0.981692
O1	H2	0.962305
H4	O15	0.981831
H5	O13	0.961978
H6	O17	0.990264
O7	H11	0.979783
O7	H8	0.988140
O9	H12	0.984092
O9	H10	0.977108
O13	H14	0.984562
O15	H16	0.963095
O17	H18	0.962264
O19	H20	0.974134
O19	H21	0.972597
O22	H24	0.962240
O22	H23	0.989896
O25	H27	0.975425
O25	H26	0.981578
O28	H29	0.985179
O28	H30	0.986165
O31	H33	0.963023
O31	H32	0.991394
O34	H36	0.988441
O34	H35	0.961884
O37	H38	0.996998
O37	H39	0.962419
O40	H42	0.978399
O40	H41	0.981548
O43	H45	0.976264
O43	H44	0.971782
O46	H47	0.974320
O46	H48	0.973020
O49	H50	0.985152
O49	H51	0.985934
O52	H54	0.961288
O52	H53	0.984111
O55	H57	0.982037
O55	H56	0.981973
O58	H59	0.996387
O58	H60	0.962301
O61	H63	0.981713
O61	H62	0.974945

Solvation input


CPCM Dielectric	-0.13404178Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09354632	Eh
Nuclear Repulsion	2566.28921173	Eh
Electronic Energy	-4168.38275805	Eh
One Electron Energy	-7329.31165190	Eh
Two Electron Energy	3160.92889385	Eh
Potential Energy	-3194.01555670	Eh
Kinetic Energy	1591.92201039	Eh
Virial Ratio	2.00638947

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.87838	0.20618	1.08457
y	-1.09170	-0.40114	-1.49284
z	0.96275	0.09016	1.05291
μ [Debye]			5.40003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09354632	Eh
Dispersion correction	-0.03045127	Eh
Final Single Point Energy	-1601.91543346	Eh
CPCM Dielectric	-0.13404178	Eh
Nuclear Repulsion	2566.28921173	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF195_orca
O	1.749740	-4.554671	0.436862
H	2.102188	-4.541517	1.332174
H	2.054766	-3.710946	0.036646
H	-1.478687	-3.293841	-0.724802
H	-2.915118	-0.918878	-3.272996
H	0.084307	-4.351970	0.590375
O	1.024264	-0.473748	0.961090
H	0.720134	0.238144	0.346896
O	-1.201689	-1.715900	1.903859
H	-1.136459	-2.644809	1.607870
H	1.287181	-0.019701	1.788595
H	-0.415053	-1.271579	1.513999
O	-2.714048	0.001517	-3.467594
H	-2.684057	0.437498	-2.585209
O	-1.724734	-2.739304	-1.496838
H	-1.912098	-1.870794	-1.125314
O	-0.884241	-4.161263	0.672840
H	-1.307210	-4.993375	0.906479
O	-2.474735	3.475429	0.801343
H	-1.515400	3.644873	0.790847
H	-2.603306	2.815835	0.098134
O	1.340977	0.824651	3.387285
H	0.425469	0.619266	3.703316
H	1.936029	0.390430	4.006392
O	2.328935	3.077010	2.089856
H	2.928843	2.575411	1.496253
H	1.939595	2.381455	2.652174
O	-2.546337	1.208000	-1.045684
H	-1.566195	1.229467	-0.948578
H	-2.860234	0.597663	-0.337277
O	0.609964	-2.402189	-2.747622
H	-0.257735	-2.549391	-2.290783
H	0.790122	-3.221440	-3.220772
O	-2.994218	1.794134	2.832990
H	-3.758233	2.134695	3.307827
H	-2.781158	2.467465	2.141244
O	0.319123	3.776774	0.543324
H	1.081711	3.566167	1.150197
H	0.636024	4.461675	-0.053923
O	-0.113787	-0.279268	-4.358286
H	-1.035780	-0.124308	-4.059016
H	0.158155	-1.085282	-3.874898
O	-1.150364	0.122030	4.101699
H	-1.218621	-0.642682	3.505855
H	-1.764563	0.774368	3.713920
O	3.664861	0.250548	-1.722722
H	2.928679	0.652349	-2.218906
H	3.317660	-0.605821	-1.417436
O	0.126699	1.397133	-0.720213
H	0.223623	2.285079	-0.304477
H	0.624663	1.433949	-1.570475
O	4.058061	1.532621	0.641567
H	3.860760	1.104458	-0.222554
H	4.856001	2.045258	0.484481
O	2.419783	-2.133842	-0.692370
H	1.788185	-2.212606	-1.440196
H	1.964001	-1.553207	-0.044263
O	1.461314	1.377737	-3.046677
H	0.864555	0.800582	-3.597710
H	1.491042	2.234755	-3.483304
O	-3.397554	-0.342891	1.024777
H	-3.383090	0.374667	1.684782
H	-2.623850	-0.894112	1.272074

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	H3	0.982388
O1	H2	0.962277
H4	O15	0.981881
H5	O13	0.961990
H6	O17	0.990583
O7	H11	0.979821
O7	H8	0.988190
O9	H12	0.983976
O9	H10	0.977106
O13	H14	0.984674
O15	H16	0.963039
O17	H18	0.962237
O19	H20	0.974241
O19	H21	0.972676
O22	H24	0.962252
O22	H23	0.990057
O25	H27	0.975492
O25	H26	0.981762
O28	H29	0.985174
O28	H30	0.986348
O31	H33	0.963068
O31	H32	0.991601
O34	H36	0.988576
O34	H35	0.961858
O37	H38	0.997091
O37	H39	0.962403
O40	H42	0.978404
O40	H41	0.981655
O43	H45	0.976298
O43	H44	0.971840
O46	H47	0.974478
O46	H48	0.973199
O49	H50	0.985230
O49	H51	0.986037
O52	H54	0.961343
O52	H53	0.984356
O55	H57	0.982302
O55	H56	0.982020
O58	H59	0.996427
O58	H60	0.962292
O61	H63	0.981641
O61	H62	0.975041

Solvation input


CPCM Dielectric	-0.13401307Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09366827	Eh
Nuclear Repulsion	2566.80555435	Eh
Electronic Energy	-4168.89922261	Eh
One Electron Energy	-7330.32736781	Eh
Two Electron Energy	3161.42814520	Eh
Potential Energy	-3194.01182095	Eh
Kinetic Energy	1591.91815268	Eh
Virial Ratio	2.00639198

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86800	0.20503	1.07303
y	-1.09020	-0.40229	-1.49249
z	0.94778	0.08902	1.03680
μ [Debye]			5.36427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09366827	Eh
Dispersion correction	-0.03046798	Eh
Final Single Point Energy	-1601.91544133	Eh
CPCM Dielectric	-0.13401307	Eh
Nuclear Repulsion	2566.80555435	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF195_orca
O	1.749740	-4.554671	0.436862
H	2.102188	-4.541517	1.332174
H	2.054766	-3.710946	0.036646
H	-1.478687	-3.293841	-0.724802
H	-2.915118	-0.918878	-3.272996
H	0.084307	-4.351970	0.590375
O	1.024264	-0.473748	0.961090
H	0.720134	0.238144	0.346896
O	-1.201689	-1.715900	1.903859
H	-1.136459	-2.644809	1.607870
H	1.287181	-0.019701	1.788595
H	-0.415053	-1.271579	1.513999
O	-2.714048	0.001517	-3.467594
H	-2.684057	0.437498	-2.585209
O	-1.724734	-2.739304	-1.496838
H	-1.912098	-1.870794	-1.125314
O	-0.884241	-4.161263	0.672840
H	-1.307210	-4.993375	0.906479
O	-2.474735	3.475429	0.801343
H	-1.515400	3.644873	0.790847
H	-2.603306	2.815835	0.098134
O	1.340977	0.824651	3.387285
H	0.425469	0.619266	3.703316
H	1.936029	0.390430	4.006392
O	2.328935	3.077010	2.089856
H	2.928843	2.575411	1.496253
H	1.939595	2.381455	2.652174
O	-2.546337	1.208000	-1.045684
H	-1.566195	1.229467	-0.948578
H	-2.860234	0.597663	-0.337277
O	0.609964	-2.402189	-2.747622
H	-0.257735	-2.549391	-2.290783
H	0.790122	-3.221440	-3.220772
O	-2.994218	1.794134	2.832990
H	-3.758233	2.134695	3.307827
H	-2.781158	2.467465	2.141244
O	0.319123	3.776774	0.543324
H	1.081711	3.566167	1.150197
H	0.636024	4.461675	-0.053923
O	-0.113787	-0.279268	-4.358286
H	-1.035780	-0.124308	-4.059016
H	0.158155	-1.085282	-3.874898
O	-1.150364	0.122030	4.101699
H	-1.218621	-0.642682	3.505855
H	-1.764563	0.774368	3.713920
O	3.664861	0.250548	-1.722722
H	2.928679	0.652349	-2.218906
H	3.317660	-0.605821	-1.417436
O	0.126699	1.397133	-0.720213
H	0.223623	2.285079	-0.304477
H	0.624663	1.433949	-1.570475
O	4.058061	1.532621	0.641567
H	3.860760	1.104458	-0.222554
H	4.856001	2.045258	0.484481
O	2.419783	-2.133842	-0.692370
H	1.788185	-2.212606	-1.440196
H	1.964001	-1.553207	-0.044263
O	1.461314	1.377737	-3.046677
H	0.864555	0.800582	-3.597710
H	1.491042	2.234755	-3.483304
O	-3.397554	-0.342891	1.024777
H	-3.383090	0.374667	1.684782
H	-2.623850	-0.894112	1.272074

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	H3	0.982388
O1	H2	0.962277
H4	O15	0.981881
H5	O13	0.961990
H6	O17	0.990583
O7	H11	0.979821
O7	H8	0.988190
O9	H12	0.983976
O9	H10	0.977106
O13	H14	0.984674
O15	H16	0.963039
O17	H18	0.962237
O19	H20	0.974241
O19	H21	0.972676
O22	H24	0.962252
O22	H23	0.990057
O25	H27	0.975492
O25	H26	0.981762
O28	H29	0.985174
O28	H30	0.986348
O31	H33	0.963068
O31	H32	0.991601
O34	H36	0.988576
O34	H35	0.961858
O37	H38	0.997091
O37	H39	0.962403
O40	H42	0.978404
O40	H41	0.981655
O43	H45	0.976298
O43	H44	0.971840
O46	H47	0.974478
O46	H48	0.973199
O49	H50	0.985230
O49	H51	0.986037
O52	H54	0.961343
O52	H53	0.984356
O55	H57	0.982302
O55	H56	0.982020
O58	H59	0.996427
O58	H60	0.962292
O61	H63	0.981641
O61	H62	0.975041

Solvation input


CPCM Dielectric	-0.13401267Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09368005	Eh
Nuclear Repulsion	2566.80555435	Eh
Electronic Energy	-4168.89923439	Eh
One Electron Energy	-7330.32803920	Eh
Two Electron Energy	3161.42880480	Eh
Potential Energy	-3194.01270291	Eh
Kinetic Energy	1591.91902286	Eh
Virial Ratio	2.00639144

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86800	0.20490	1.07290
y	-1.09020	-0.40235	-1.49255
z	0.94778	0.08894	1.03672
μ [Debye]			5.36411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09368005	Eh
Dispersion correction	-0.03046798	Eh
Final Single Point Energy	-1601.91545311	Eh
CPCM Dielectric	-0.13401267	Eh
Nuclear Repulsion	2566.80555435	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/water CONF195_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495585
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results