/21H2O/21-agua/Neutral/water CONF17

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF17_orca
O	3.711742	1.444388	0.468165
H	3.812292	0.489874	0.297046
H	3.203127	1.495101	1.299502
H	-0.411712	-2.545265	-1.402909
H	1.966004	-2.625742	-2.035731
H	0.483203	-0.531258	0.691930
O	2.161181	1.585289	2.839684
H	1.357954	2.140439	2.654995
O	-2.944828	-1.357815	-1.885367
H	-2.860390	-2.173098	-1.347248
H	2.645239	2.055035	3.526413
H	-2.950324	-0.631700	-1.227693
O	2.761911	-2.188567	-2.375350
H	2.420172	-1.362439	-2.792706
O	0.279635	-3.156919	-1.126575
H	-0.136548	-4.025193	-1.143470
O	-0.023345	0.266675	0.400286
H	0.021837	0.879354	1.143304
O	-2.726538	0.653153	-0.002501
H	-2.672874	1.483412	-0.523393
H	-1.790668	0.402257	0.131187
O	3.762181	-1.306289	-0.082348
H	3.464900	-1.627973	-0.975573
H	4.496090	-1.873700	0.174015
O	-1.646597	-3.149765	2.144351
H	-1.658067	-2.285360	2.603507
H	-0.716221	-3.310666	1.959057
O	-1.051709	-0.625671	-3.577317
H	-1.317001	-0.985711	-4.428986
H	-1.723135	-0.957218	-2.924395
O	-2.886566	-3.573508	-0.256099
H	-2.451378	-3.359000	0.597473
H	-3.821987	-3.651225	-0.038794
O	0.059965	3.919437	-0.276855
H	-0.813163	3.672310	-0.633978
H	0.665238	3.257616	-0.660283
O	1.148986	-0.833124	3.712482
H	1.270404	-1.361360	2.906670
H	1.504855	0.046789	3.468255
O	-2.321231	2.956164	-1.411691
H	-3.061020	3.530747	-1.632516
H	-1.939589	2.654356	-2.275158
O	0.007463	3.048928	2.332357
H	0.005719	3.356070	1.398524
H	-0.843245	2.573849	2.456207
O	1.393891	-1.912698	1.097102
H	0.978258	-2.500548	0.437604
H	2.289716	-1.718234	0.739527
O	1.606842	1.747671	-1.227136
H	0.985892	1.175158	-0.727710
H	2.425301	1.716244	-0.678063
O	1.720764	0.069424	-3.424981
H	0.790407	-0.205886	-3.483519
H	1.738675	0.693383	-2.669753
O	-1.159717	2.115131	-3.652444
H	-0.240294	2.340797	-3.473906
H	-1.170221	1.132749	-3.643947
O	-2.373337	1.696652	2.689729
H	-2.069274	0.849924	3.074115
H	-2.619551	1.450353	1.782839
O	-1.507761	-0.776021	3.580653
H	-1.841201	-0.978916	4.460917
H	-0.519445	-0.744728	3.674136

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	0.975901
O1	H2	0.974930
H4	O15	0.963557
H5	O13	0.969500
H6	O17	0.989113
O7	H8	0.993718
O7	H11	0.962585
O9	H12	0.979698
O9	H10	0.980504
O13	H14	0.986640
O15	H16	0.963013
O17	H18	0.964102
O19	H20	0.981600
O19	H21	0.978097
O22	H24	0.962445
O22	H23	0.994840
O25	H27	0.962197
O25	H26	0.978852
O28	H30	0.993501
O28	H29	0.961950
O31	H33	0.963470
O31	H32	0.981829
O34	H36	0.975387
O34	H35	0.975172
O37	H38	0.971138
O37	H39	0.980070
O40	H41	0.962391
O40	H42	0.991118
O43	H44	0.983048
O43	H45	0.982213
O46	H48	0.983961
O46	H47	0.976348
O49	H51	0.986075
O49	H50	0.981212
O52	H54	0.979804
O52	H53	0.972001
O55	H57	0.982475
O55	H56	0.963400
O58	H59	0.978343
O58	H60	0.971460
O61	H63	0.993220
O61	H62	0.962919

Solvation input


CPCM Dielectric	-0.14489404Eh
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	-1602.08819315	Eh
Nuclear Repulsion	2603.87195115	Eh
Electronic Energy	-4205.96014430	Eh
One Electron Energy	-7402.62497184	Eh
Two Electron Energy	3196.66482755	Eh
Potential Energy	-3193.97930650	Eh
Kinetic Energy	1591.89111336	Eh
Virial Ratio	2.00640564

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87222	-0.06577	-0.93800
y	-2.75052	-0.81543	-3.56595
z	0.68687	-0.08130	0.60557
μ [Debye]			9.49780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.08819315	Eh
Dispersion correction	-0.03171357	Eh
Final Single Point Energy	-1601.91443729	Eh
CPCM Dielectric	-0.14489404	Eh
Nuclear Repulsion	2603.87195115	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF17_orca
O	3.710564	1.444427	0.468194
H	3.812583	0.490054	0.297604
H	3.203462	1.494827	1.300498
H	-0.409955	-2.545186	-1.406014
H	1.968520	-2.627713	-2.036503
H	0.483512	-0.531377	0.691450
O	2.161567	1.584371	2.839418
H	1.358626	2.139450	2.653466
O	-2.946316	-1.359206	-1.884542
H	-2.857029	-2.171581	-1.342399
H	2.644579	2.053606	3.527216
H	-2.954265	-0.629886	-1.231136
O	2.762956	-2.186746	-2.375347
H	2.417633	-1.362081	-2.792961
O	0.280972	-3.156659	-1.128123
H	-0.135656	-4.024641	-1.143372
O	-0.024030	0.266225	0.400556
H	0.021701	0.878569	1.143724
O	-2.726249	0.653754	-0.002009
H	-2.671625	1.483368	-0.524256
H	-1.790034	0.402926	0.131831
O	3.761800	-1.305608	-0.081885
H	3.466366	-1.626954	-0.975757
H	4.495118	-1.873211	0.175709
O	-1.646769	-3.147348	2.141036
H	-1.657357	-2.284172	2.602553
H	-0.716410	-3.311559	1.961180
O	-1.052806	-0.625301	-3.576230
H	-1.316600	-0.987516	-4.427790
H	-1.723852	-0.958311	-2.922888
O	-2.887933	-3.574631	-0.255927
H	-2.452664	-3.357190	0.596771
H	-3.821684	-3.653743	-0.038157
O	0.059528	3.919243	-0.276092
H	-0.813609	3.672854	-0.633856
H	0.663765	3.256604	-0.659925
O	1.149544	-0.833854	3.712007
H	1.270544	-1.361769	2.905553
H	1.505023	0.046249	3.467361
O	-2.321354	2.955900	-1.411933
H	-3.059706	3.532115	-1.633386
H	-1.938810	2.655240	-2.275349
O	0.007573	3.048248	2.332090
H	0.006413	3.356672	1.398834
H	-0.843126	2.573641	2.456561
O	1.393096	-1.913233	1.096912
H	0.979605	-2.500917	0.435891
H	2.289286	-1.716838	0.741341
O	1.605746	1.747844	-1.226347
H	0.986095	1.174499	-0.725927
H	2.425422	1.714659	-0.678999
O	1.720417	0.069928	-3.424596
H	0.790132	-0.206255	-3.481370
H	1.738514	0.693660	-2.669108
O	-1.159228	2.114974	-3.653108
H	-0.239446	2.338750	-3.476162
H	-1.172357	1.132641	-3.642883
O	-2.373000	1.697377	2.690472
H	-2.069310	0.850176	3.074002
H	-2.622085	1.451876	1.784077
O	-1.507022	-0.774721	3.579013
H	-1.840687	-0.977931	4.459149
H	-0.518774	-0.745465	3.673283

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	0.975921
O1	H2	0.974852
H4	O15	0.963588
H5	O13	0.969740
H6	O17	0.989135
O7	H8	0.993683
O7	H11	0.962574
O9	H12	0.979240
O9	H10	0.980737
O13	H14	0.986773
O15	H16	0.962914
O17	H18	0.964031
O19	H20	0.981827
O19	H21	0.978431
O22	H24	0.962436
O22	H23	0.994762
O25	H27	0.961707
O25	H26	0.978868
O28	H30	0.994009
O28	H29	0.962258
O31	H33	0.962067
O31	H32	0.981750
O34	H36	0.975459
O34	H35	0.975229
O37	H38	0.971444
O37	H39	0.980203
O40	H41	0.962408
O40	H42	0.991072
O43	H44	0.982901
O43	H45	0.982056
O46	H48	0.983950
O46	H47	0.976369
O49	H51	0.986184
O49	H50	0.981383
O52	H54	0.979863
O52	H53	0.972075
O55	H57	0.982474
O55	H56	0.963008
O58	H59	0.978301
O58	H60	0.971528
O61	H63	0.993165
O61	H62	0.962947

Solvation input


CPCM Dielectric	-0.14481501Eh
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	-1602.08816851	Eh
Nuclear Repulsion	2604.07579526	Eh
Electronic Energy	-4206.16396376	Eh
One Electron Energy	-7403.04291854	Eh
Two Electron Energy	3196.87895478	Eh
Potential Energy	-3193.98167723	Eh
Kinetic Energy	1591.89350872	Eh
Virial Ratio	2.00640411

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86254	-0.06450	-0.92704
y	-2.75664	-0.81701	-3.57365
z	0.69314	-0.08057	0.61257
μ [Debye]			9.51244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.08816851	Eh
Dispersion correction	-0.03171806	Eh
Final Single Point Energy	-1601.9143863	Eh
CPCM Dielectric	-0.14481501	Eh
Nuclear Repulsion	2604.07579526	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF17_orca
O	3.710264	1.444156	0.468840
H	3.811621	0.489837	0.297903
H	3.202586	1.494694	1.300856
H	-0.408517	-2.544886	-1.407984
H	1.968841	-2.626121	-2.036862
H	0.482668	-0.532205	0.691556
O	2.161450	1.583327	2.838771
H	1.357753	2.137748	2.654436
O	-2.947274	-1.358222	-1.883324
H	-2.864067	-2.174944	-1.346287
H	2.645066	2.051928	3.526564
H	-2.953958	-0.633184	-1.226039
O	2.764131	-2.186553	-2.375752
H	2.420262	-1.359962	-2.791229
O	0.282412	-3.156028	-1.129297
H	-0.133516	-4.024244	-1.145726
O	-0.024190	0.265911	0.400728
H	0.021597	0.877674	1.144318
O	-2.725499	0.655743	-0.000758
H	-2.670434	1.485282	-0.523416
H	-1.788874	0.404380	0.131264
O	3.761730	-1.304974	-0.081563
H	3.466725	-1.627140	-0.975280
H	4.495175	-1.872093	0.176674
O	-1.646309	-3.146910	2.141133
H	-1.657162	-2.282325	2.600078
H	-0.716686	-3.308446	1.957130
O	-1.052424	-0.626378	-3.573978
H	-1.317954	-0.988487	-4.425285
H	-1.723558	-0.958252	-2.919576
O	-2.888525	-3.573793	-0.254755
H	-2.453556	-3.357068	0.598259
H	-3.821245	-3.655249	-0.037430
O	0.059355	3.919360	-0.275340
H	-0.814211	3.672606	-0.631925
H	0.662447	3.255885	-0.659887
O	1.149638	-0.834711	3.711003
H	1.271564	-1.362616	2.904386
H	1.506422	0.045046	3.466495
O	-2.320604	2.956360	-1.412755
H	-3.058713	3.532425	-1.635509
H	-1.938675	2.653876	-2.275729
O	0.007144	3.047822	2.331802
H	0.007288	3.355165	1.398291
H	-0.843525	2.573629	2.457426
O	1.392813	-1.913334	1.096755
H	0.978361	-2.500441	0.435713
H	2.289041	-1.717971	0.740950
O	1.605346	1.747312	-1.225601
H	0.985147	1.174750	-0.724591
H	2.423707	1.715618	-0.675982
O	1.720844	0.069248	-3.423238
H	0.790368	-0.206351	-3.480952
H	1.737616	0.693718	-2.668241
O	-1.159191	2.113477	-3.654324
H	-0.239450	2.337785	-3.479258
H	-1.171876	1.131139	-3.644710
O	-2.374322	1.698438	2.691977
H	-2.069259	0.851325	3.074679
H	-2.621312	1.454139	1.784686
O	-1.506615	-0.773471	3.576256
H	-1.838628	-0.976729	4.457033
H	-0.518304	-0.743571	3.669768

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	0.975982
O1	H2	0.974791
H4	O15	0.963610
H5	O13	0.969821
H6	O17	0.989179
O7	H8	0.993625
O7	H11	0.962565
O9	H12	0.978646
O9	H10	0.981003
O13	H14	0.986975
O15	H16	0.962842
O17	H18	0.963990
O19	H20	0.982007
O19	H21	0.978713
O22	H24	0.962420
O22	H23	0.994761
O25	H27	0.961327
O25	H26	0.978905
O28	H30	0.994386
O28	H29	0.962472
O31	H33	0.961162
O31	H32	0.981733
O34	H36	0.975600
O34	H35	0.975273
O37	H38	0.971690
O37	H39	0.980332
O40	H41	0.962432
O40	H42	0.991005
O43	H44	0.982803
O43	H45	0.981977
O46	H48	0.983864
O46	H47	0.976443
O49	H51	0.986306
O49	H50	0.981573
O52	H54	0.979931
O52	H53	0.972148
O55	H57	0.982467
O55	H56	0.962749
O58	H59	0.978327
O58	H60	0.971526
O61	H63	0.993175
O61	H62	0.962972

Solvation input


CPCM Dielectric	-0.14494595Eh
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	-1602.08823318	Eh
Nuclear Repulsion	2604.32343475	Eh
Electronic Energy	-4206.41166793	Eh
One Electron Energy	-7403.52867373	Eh
Two Electron Energy	3197.11700580	Eh
Potential Energy	-3193.98341478	Eh
Kinetic Energy	1591.89518160	Eh
Virial Ratio	2.00640309

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86530	-0.06476	-0.93006
y	-2.76111	-0.81806	-3.57916
z	0.68537	-0.08115	0.60422
μ [Debye]			9.52428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.08823318	Eh
Dispersion correction	-0.03172674	Eh
Final Single Point Energy	-1601.91439316	Eh
CPCM Dielectric	-0.14494595	Eh
Nuclear Repulsion	2604.32343475	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF17_orca
O	3.710264	1.444156	0.468840
H	3.811621	0.489837	0.297903
H	3.202586	1.494694	1.300856
H	-0.408517	-2.544886	-1.407984
H	1.968841	-2.626121	-2.036862
H	0.482668	-0.532205	0.691556
O	2.161450	1.583327	2.838771
H	1.357753	2.137748	2.654436
O	-2.947274	-1.358222	-1.883324
H	-2.864067	-2.174944	-1.346287
H	2.645066	2.051928	3.526564
H	-2.953958	-0.633184	-1.226039
O	2.764131	-2.186553	-2.375752
H	2.420262	-1.359962	-2.791229
O	0.282412	-3.156028	-1.129297
H	-0.133516	-4.024244	-1.145726
O	-0.024190	0.265911	0.400728
H	0.021597	0.877674	1.144318
O	-2.725499	0.655743	-0.000758
H	-2.670434	1.485282	-0.523416
H	-1.788874	0.404380	0.131264
O	3.761730	-1.304974	-0.081563
H	3.466725	-1.627140	-0.975280
H	4.495175	-1.872093	0.176674
O	-1.646309	-3.146910	2.141133
H	-1.657162	-2.282325	2.600078
H	-0.716686	-3.308446	1.957130
O	-1.052424	-0.626378	-3.573978
H	-1.317954	-0.988487	-4.425285
H	-1.723558	-0.958252	-2.919576
O	-2.888525	-3.573793	-0.254755
H	-2.453556	-3.357068	0.598259
H	-3.821245	-3.655249	-0.037430
O	0.059355	3.919360	-0.275340
H	-0.814211	3.672606	-0.631925
H	0.662447	3.255885	-0.659887
O	1.149638	-0.834711	3.711003
H	1.271564	-1.362616	2.904386
H	1.506422	0.045046	3.466495
O	-2.320604	2.956360	-1.412755
H	-3.058713	3.532425	-1.635509
H	-1.938675	2.653876	-2.275729
O	0.007144	3.047822	2.331802
H	0.007288	3.355165	1.398291
H	-0.843525	2.573629	2.457426
O	1.392813	-1.913334	1.096755
H	0.978361	-2.500441	0.435713
H	2.289041	-1.717971	0.740950
O	1.605346	1.747312	-1.225601
H	0.985147	1.174750	-0.724591
H	2.423707	1.715618	-0.675982
O	1.720844	0.069248	-3.423238
H	0.790368	-0.206351	-3.480952
H	1.737616	0.693718	-2.668241
O	-1.159191	2.113477	-3.654324
H	-0.239450	2.337785	-3.479258
H	-1.171876	1.131139	-3.644710
O	-2.374322	1.698438	2.691977
H	-2.069259	0.851325	3.074679
H	-2.621312	1.454139	1.784686
O	-1.506615	-0.773471	3.576256
H	-1.838628	-0.976729	4.457033
H	-0.518304	-0.743571	3.669768

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	0.975982
O1	H2	0.974791
H4	O15	0.963610
H5	O13	0.969821
H6	O17	0.989179
O7	H8	0.993625
O7	H11	0.962565
O9	H12	0.978646
O9	H10	0.981003
O13	H14	0.986975
O15	H16	0.962842
O17	H18	0.963990
O19	H20	0.982007
O19	H21	0.978713
O22	H24	0.962420
O22	H23	0.994761
O25	H27	0.961327
O25	H26	0.978905
O28	H30	0.994386
O28	H29	0.962472
O31	H33	0.961162
O31	H32	0.981733
O34	H36	0.975600
O34	H35	0.975273
O37	H38	0.971690
O37	H39	0.980332
O40	H41	0.962432
O40	H42	0.991005
O43	H44	0.982803
O43	H45	0.981977
O46	H48	0.983864
O46	H47	0.976443
O49	H51	0.986306
O49	H50	0.981573
O52	H54	0.979931
O52	H53	0.972148
O55	H57	0.982467
O55	H56	0.962749
O58	H59	0.978327
O58	H60	0.971526
O61	H63	0.993175
O61	H62	0.962972

Solvation input


CPCM Dielectric	-0.14495120Eh
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	-1602.08824096	Eh
Nuclear Repulsion	2604.32343475	Eh
Electronic Energy	-4206.41167571	Eh
One Electron Energy	-7403.52845213	Eh
Two Electron Energy	3197.11677642	Eh
Potential Energy	-3193.98306193	Eh
Kinetic Energy	1591.89482097	Eh
Virial Ratio	2.00640333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86530	-0.06482	-0.93012
y	-2.76111	-0.81843	-3.57954
z	0.68537	-0.08088	0.60450
μ [Debye]			9.52535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.08824096	Eh
Dispersion correction	-0.03172674	Eh
Final Single Point Energy	-1601.91440094	Eh
CPCM Dielectric	-0.1449512	Eh
Nuclear Repulsion	2604.32343475	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/water CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495581
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 )
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

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