/21H2O/21-agua/Neutral/water CONF25

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF25_orca
O	2.001534	-2.902330	1.045002
H	1.177629	-2.674549	0.602952
H	1.954322	-2.429916	1.902732
H	-3.554424	0.866594	1.736529
H	-0.981347	-1.594451	-2.577472
H	-0.944447	0.432031	-0.320530
O	1.856484	-1.367833	3.303791
H	1.796030	-1.798364	4.162340
O	-0.822028	-0.480961	-3.905880
H	-1.407645	0.238164	-3.649899
H	0.964539	-0.974349	3.126669
H	0.085028	-0.132479	-3.734185
O	-0.969361	-2.123126	-1.743569
H	-0.594150	-1.485367	-1.088416
O	-3.641833	1.815809	1.462065
H	-4.570061	1.947537	1.245284
O	-0.239535	-0.197713	-0.039224
H	0.622847	0.235670	-0.273030
O	3.933242	0.309103	2.603639
H	4.200520	-0.083432	1.766230
H	3.207811	-0.268855	2.914597
O	-0.548144	3.732583	-0.528474
H	0.273387	3.310808	-0.256643
H	-1.120024	2.985206	-0.792866
O	0.130956	2.328005	3.070562
H	0.269361	2.601318	3.982916
H	-0.576618	2.925221	2.712067
O	-0.490850	-0.297665	2.617259
H	-0.361848	0.643470	2.867081
H	-0.358458	-0.295721	1.636007
O	3.702350	-1.263892	-0.391122
H	3.128665	-1.854989	0.140415
H	3.573686	-1.569480	-1.309777
O	-1.757528	3.853640	1.987454
H	-2.471724	3.201636	1.875726
H	-1.356451	3.922562	1.096862
O	2.083319	0.925977	-0.626379
H	2.705414	0.173299	-0.493721
H	2.231315	1.541296	0.130257
O	-4.049061	0.221164	-2.364822
H	-3.942831	-0.554167	-1.775895
H	-3.686636	-0.067555	-3.207649
O	-3.435022	-1.815050	-0.612215
H	-2.569366	-2.019189	-1.034629
H	-3.946579	-2.628568	-0.666584
O	2.499628	2.447092	1.585305
H	3.040013	1.746490	2.006879
H	1.661881	2.441403	2.086806
O	1.085219	-3.834252	-2.241014
H	0.314938	-3.256021	-2.037158
H	1.395122	-4.138276	-1.382311
O	-2.174087	1.541332	-0.831096
H	-2.725009	1.665432	-0.026834
H	-2.781528	1.144107	-1.491189
O	2.938859	-2.036006	-2.955405
H	2.265987	-2.727051	-2.734257
H	3.544891	-2.444350	-3.581225
O	-3.236714	-0.751926	2.046780
H	-2.300019	-0.679951	2.309433
H	-3.226876	-1.142260	1.154008
O	1.694655	0.387427	-3.432786
H	1.745818	0.754297	-2.535888
H	2.162938	-0.467591	-3.356487

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	0.980359
O1	H2	0.962347
H4	O15	0.991958
H5	O13	0.987439
H6	O17	0.986211
O7	H8	0.962350
O7	H11	0.990842
O9	H12	0.986747
O9	H10	0.962089
O13	H14	0.988304
O15	H16	0.962265
O17	H18	0.993070
O19	H20	0.962692
O19	H21	0.978254
O22	H24	0.977508
O22	H23	0.962652
O25	H26	0.962417
O25	H27	0.992898
O28	H30	0.990145
O28	H29	0.982236
O31	H32	0.980327
O31	H33	0.976660
O34	H36	0.979167
O34	H35	0.973483
O37	H39	0.986417
O37	H38	0.985456
O40	H41	0.979417
O40	H42	0.961804
O43	H45	0.962527
O43	H44	0.984615
O46	H47	0.980094
O46	H48	0.976399
O49	H50	0.984500
O49	H51	0.962206
O52	H53	0.982727
O52	H54	0.981068
O55	H56	0.989549
O55	H57	0.962118
O58	H59	0.975482
O58	H60	0.974423
O61	H63	0.977838
O61	H62	0.970380

Solvation input


CPCM Dielectric	-0.14573385Eh
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	-1602.09066765	Eh
Nuclear Repulsion	2584.64451867	Eh
Electronic Energy	-4186.73518632	Eh
One Electron Energy	-7363.54095647	Eh
Two Electron Energy	3176.80577016	Eh
Potential Energy	-3194.00399240	Eh
Kinetic Energy	1591.91332476	Eh
Virial Ratio	2.00639315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89617	-0.58330	-2.47947
y	-2.90756	-0.43379	-3.34134
z	0.85683	0.18351	1.04035
μ [Debye]			10.90153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09066765	Eh
Dispersion correction	-0.03175707	Eh
Final Single Point Energy	-1601.91509752	Eh
CPCM Dielectric	-0.14573385	Eh
Nuclear Repulsion	2584.64451867	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF25_orca
O	2.002465	-2.900110	1.046034
H	1.178633	-2.677055	0.601307
H	1.950379	-2.426906	1.903074
H	-3.554487	0.867302	1.737312
H	-0.984822	-1.591430	-2.576445
H	-0.944848	0.430844	-0.320350
O	1.856965	-1.367352	3.304596
H	1.797040	-1.798081	4.163107
O	-0.821664	-0.480112	-3.906309
H	-1.409037	0.237284	-3.649326
H	0.965068	-0.973288	3.128348
H	0.084764	-0.130818	-3.731534
O	-0.970249	-2.123644	-1.745021
H	-0.596540	-1.487767	-1.086919
O	-3.641759	1.816388	1.462298
H	-4.569375	1.947508	1.242551
O	-0.240202	-0.199309	-0.038999
H	0.622435	0.234038	-0.272266
O	3.933639	0.308995	2.604072
H	4.202056	-0.083289	1.766891
H	3.208271	-0.269499	2.914216
O	-0.546713	3.732044	-0.531884
H	0.273872	3.310359	-0.256946
H	-1.119908	2.984085	-0.792141
O	0.130215	2.327533	3.070335
H	0.268533	2.601663	3.982468
H	-0.577102	2.924678	2.710985
O	-0.490709	-0.298805	2.618015
H	-0.362685	0.642937	2.865936
H	-0.359047	-0.298785	1.636561
O	3.703640	-1.263341	-0.390297
H	3.131342	-1.858544	0.137992
H	3.574435	-1.563383	-1.310861
O	-1.756311	3.854060	1.985029
H	-2.471079	3.202355	1.874572
H	-1.354025	3.920034	1.094653
O	2.082185	0.925096	-0.624610
H	2.707785	0.174437	-0.496079
H	2.233045	1.540640	0.131529
O	-4.048374	0.221713	-2.364747
H	-3.943439	-0.553973	-1.776060
H	-3.687402	-0.067811	-3.207939
O	-3.435136	-1.814389	-0.612778
H	-2.567289	-2.019867	-1.030423
H	-3.946364	-2.628127	-0.667224
O	2.498642	2.446342	1.585991
H	3.039322	1.745538	2.006953
H	1.659843	2.438716	2.085989
O	1.085983	-3.833501	-2.240984
H	0.316234	-3.254266	-2.036813
H	1.395587	-4.138461	-1.382263
O	-2.173794	1.540067	-0.830349
H	-2.724243	1.667599	-0.026175
H	-2.783119	1.145304	-1.490414
O	2.939871	-2.035354	-2.954343
H	2.265182	-2.725382	-2.734839
H	3.544058	-2.443094	-3.582445
O	-3.237215	-0.751554	2.046435
H	-2.300498	-0.680097	2.309370
H	-3.227684	-1.142029	1.153640
O	1.694126	0.387941	-3.431660
H	1.746231	0.752423	-2.533781
H	2.161728	-0.467881	-3.357893

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	0.980384
O1	H2	0.962411
H4	O15	0.991974
H5	O13	0.987284
H6	O17	0.986295
O7	H8	0.962372
O7	H11	0.990873
O9	H12	0.986998
O9	H10	0.962135
O13	H14	0.988482
O15	H16	0.962264
O17	H18	0.993149
O19	H20	0.962708
O19	H21	0.978265
O22	H24	0.977614
O22	H23	0.962688
O25	H26	0.962427
O25	H27	0.992981
O28	H30	0.990246
O28	H29	0.982208
O31	H32	0.980245
O31	H33	0.976810
O34	H36	0.979263
O34	H35	0.973557
O37	H39	0.986610
O37	H38	0.985588
O40	H41	0.979414
O40	H42	0.961820
O43	H45	0.962542
O43	H44	0.984788
O46	H47	0.980138
O46	H48	0.976545
O49	H50	0.984740
O49	H51	0.962422
O52	H53	0.982830
O52	H54	0.981224
O55	H56	0.989710
O55	H57	0.962188
O58	H59	0.975541
O58	H60	0.974497
O61	H63	0.978021
O61	H62	0.970437

Solvation input


CPCM Dielectric	-0.14580058Eh
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	-1602.09069658	Eh
Nuclear Repulsion	2584.75282399	Eh
Electronic Energy	-4186.84352057	Eh
One Electron Energy	-7363.75513125	Eh
Two Electron Energy	3176.91161067	Eh
Potential Energy	-3193.99784869	Eh
Kinetic Energy	1591.90715211	Eh
Virial Ratio	2.00639707

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90474	-0.58442	-2.48916
y	-2.91119	-0.43351	-3.34470
z	0.85456	0.18492	1.03948
μ [Debye]			10.92188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09069658	Eh
Dispersion correction	-0.031761	Eh
Final Single Point Energy	-1601.91508995	Eh
CPCM Dielectric	-0.14580058	Eh
Nuclear Repulsion	2584.75282399	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF25_orca
O	2.003609	-2.899577	1.045535
H	1.179478	-2.676427	0.601423
H	1.952704	-2.426065	1.902591
H	-3.554858	0.867481	1.736857
H	-0.983635	-1.593259	-2.576782
H	-0.945065	0.430431	-0.320204
O	1.856903	-1.367288	3.304622
H	1.797520	-1.798087	4.163148
O	-0.822757	-0.479633	-3.904991
H	-1.409385	0.238254	-3.647747
H	0.964567	-0.974130	3.128473
H	0.084286	-0.130503	-3.732520
O	-0.970719	-2.123500	-1.744078
H	-0.595126	-1.487161	-1.087542
O	-3.641720	1.816783	1.462465
H	-4.569045	1.948135	1.241628
O	-0.240274	-0.199598	-0.038753
H	0.622372	0.233919	-0.271964
O	3.933966	0.308766	2.604477
H	4.202457	-0.083362	1.767243
H	3.208293	-0.269557	2.914303
O	-0.546332	3.731214	-0.532471
H	0.274811	3.309970	-0.258534
H	-1.118943	2.983019	-0.793395
O	0.129804	2.326910	3.069926
H	0.268005	2.601435	3.981965
H	-0.576855	2.924476	2.709970
O	-0.491020	-0.299464	2.618180
H	-0.362639	0.642018	2.866823
H	-0.358733	-0.298831	1.636823
O	3.705255	-1.262988	-0.391617
H	3.132524	-1.855589	0.139226
H	3.574323	-1.565482	-1.311101
O	-1.755554	3.853942	1.983895
H	-2.470702	3.202678	1.873374
H	-1.353598	3.920302	1.093415
O	2.082321	0.924482	-0.624737
H	2.706400	0.173081	-0.493382
H	2.231194	1.540241	0.131735
O	-4.048553	0.222030	-2.363988
H	-3.943038	-0.553767	-1.775496
H	-3.688153	-0.067323	-3.207501
O	-3.435187	-1.814383	-0.611838
H	-2.569353	-2.018833	-1.034082
H	-3.946886	-2.627796	-0.666749
O	2.497971	2.444987	1.585801
H	3.039111	1.744949	2.007467
H	1.659573	2.438262	2.086588
O	1.086134	-3.832628	-2.240800
H	0.315660	-3.254089	-2.037128
H	1.395320	-4.137658	-1.381923
O	-2.173743	1.540062	-0.829945
H	-2.724412	1.666861	-0.025789
H	-2.782475	1.144407	-1.490129
O	2.939470	-2.034482	-2.954874
H	2.266424	-2.725660	-2.733795
H	3.543794	-2.441697	-3.583195
O	-3.237683	-0.751324	2.046439
H	-2.301060	-0.680060	2.309677
H	-3.228017	-1.141826	1.153650
O	1.692923	0.388032	-3.430820
H	1.745614	0.752367	-2.532893
H	2.161518	-0.467295	-3.357670

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	0.980485
O1	H2	0.962405
H4	O15	0.991973
H5	O13	0.987278
H6	O17	0.986348
O7	H8	0.962383
O7	H11	0.990891
O9	H12	0.987099
O9	H10	0.962117
O13	H14	0.988452
O15	H16	0.962265
O17	H18	0.993218
O19	H20	0.962711
O19	H21	0.978290
O22	H24	0.977630
O22	H23	0.962686
O25	H26	0.962434
O25	H27	0.992986
O28	H30	0.990233
O28	H29	0.982188
O31	H32	0.980302
O31	H33	0.976779
O34	H36	0.979248
O34	H35	0.973548
O37	H39	0.986698
O37	H38	0.985562
O40	H41	0.979447
O40	H42	0.961835
O43	H45	0.962544
O43	H44	0.984763
O46	H47	0.980147
O46	H48	0.976598
O49	H50	0.984794
O49	H51	0.962449
O52	H53	0.982843
O52	H54	0.981295
O55	H56	0.989744
O55	H57	0.962195
O58	H59	0.975518
O58	H60	0.974504
O61	H63	0.978017
O61	H62	0.970458

Solvation input


CPCM Dielectric	-0.14578090Eh
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	-1602.09073696	Eh
Nuclear Repulsion	2584.90726230	Eh
Electronic Energy	-4186.99799925	Eh
One Electron Energy	-7364.07048337	Eh
Two Electron Energy	3177.07248411	Eh
Potential Energy	-3193.99930560	Eh
Kinetic Energy	1591.90856864	Eh
Virial Ratio	2.00639620

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90249	-0.58434	-2.48684
y	-2.91064	-0.43304	-3.34368
z	0.85067	0.18480	1.03548
μ [Debye]			10.91399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09073696	Eh
Dispersion correction	-0.03176536	Eh
Final Single Point Energy	-1601.91509783	Eh
CPCM Dielectric	-0.1457809	Eh
Nuclear Repulsion	2584.9072623	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF25_orca
O	2.003609	-2.899577	1.045535
H	1.179478	-2.676427	0.601423
H	1.952704	-2.426065	1.902591
H	-3.554858	0.867481	1.736857
H	-0.983635	-1.593259	-2.576782
H	-0.945065	0.430431	-0.320204
O	1.856903	-1.367288	3.304622
H	1.797520	-1.798087	4.163148
O	-0.822757	-0.479633	-3.904991
H	-1.409385	0.238254	-3.647747
H	0.964567	-0.974130	3.128473
H	0.084286	-0.130503	-3.732520
O	-0.970719	-2.123500	-1.744078
H	-0.595126	-1.487161	-1.087542
O	-3.641720	1.816783	1.462465
H	-4.569045	1.948135	1.241628
O	-0.240274	-0.199598	-0.038753
H	0.622372	0.233919	-0.271964
O	3.933966	0.308766	2.604477
H	4.202457	-0.083362	1.767243
H	3.208293	-0.269557	2.914303
O	-0.546332	3.731214	-0.532471
H	0.274811	3.309970	-0.258534
H	-1.118943	2.983019	-0.793395
O	0.129804	2.326910	3.069926
H	0.268005	2.601435	3.981965
H	-0.576855	2.924476	2.709970
O	-0.491020	-0.299464	2.618180
H	-0.362639	0.642018	2.866823
H	-0.358733	-0.298831	1.636823
O	3.705255	-1.262988	-0.391617
H	3.132524	-1.855589	0.139226
H	3.574323	-1.565482	-1.311101
O	-1.755554	3.853942	1.983895
H	-2.470702	3.202678	1.873374
H	-1.353598	3.920302	1.093415
O	2.082321	0.924482	-0.624737
H	2.706400	0.173081	-0.493382
H	2.231194	1.540241	0.131735
O	-4.048553	0.222030	-2.363988
H	-3.943038	-0.553767	-1.775496
H	-3.688153	-0.067323	-3.207501
O	-3.435187	-1.814383	-0.611838
H	-2.569353	-2.018833	-1.034082
H	-3.946886	-2.627796	-0.666749
O	2.497971	2.444987	1.585801
H	3.039111	1.744949	2.007467
H	1.659573	2.438262	2.086588
O	1.086134	-3.832628	-2.240800
H	0.315660	-3.254089	-2.037128
H	1.395320	-4.137658	-1.381923
O	-2.173743	1.540062	-0.829945
H	-2.724412	1.666861	-0.025789
H	-2.782475	1.144407	-1.490129
O	2.939470	-2.034482	-2.954874
H	2.266424	-2.725660	-2.733795
H	3.543794	-2.441697	-3.583195
O	-3.237683	-0.751324	2.046439
H	-2.301060	-0.680060	2.309677
H	-3.228017	-1.141826	1.153650
O	1.692923	0.388032	-3.430820
H	1.745614	0.752367	-2.532893
H	2.161518	-0.467295	-3.357670

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	0.980485
O1	H2	0.962405
H4	O15	0.991973
H5	O13	0.987278
H6	O17	0.986348
O7	H8	0.962383
O7	H11	0.990891
O9	H12	0.987099
O9	H10	0.962117
O13	H14	0.988452
O15	H16	0.962265
O17	H18	0.993218
O19	H20	0.962711
O19	H21	0.978290
O22	H24	0.977630
O22	H23	0.962686
O25	H26	0.962434
O25	H27	0.992986
O28	H30	0.990233
O28	H29	0.982188
O31	H32	0.980302
O31	H33	0.976779
O34	H36	0.979248
O34	H35	0.973548
O37	H39	0.986698
O37	H38	0.985562
O40	H41	0.979447
O40	H42	0.961835
O43	H45	0.962544
O43	H44	0.984763
O46	H47	0.980147
O46	H48	0.976598
O49	H50	0.984794
O49	H51	0.962449
O52	H53	0.982843
O52	H54	0.981295
O55	H56	0.989744
O55	H57	0.962195
O58	H59	0.975518
O58	H60	0.974504
O61	H63	0.978017
O61	H62	0.970458

Solvation input


CPCM Dielectric	-0.14578938Eh
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	-1602.09072074	Eh
Nuclear Repulsion	2584.90726230	Eh
Electronic Energy	-4186.99798304	Eh
One Electron Energy	-7364.06998828	Eh
Two Electron Energy	3177.07200525	Eh
Potential Energy	-3193.99876299	Eh
Kinetic Energy	1591.90804225	Eh
Virial Ratio	2.00639652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90249	-0.58446	-2.48695
y	-2.91064	-0.43290	-3.34354
z	0.85067	0.18506	1.03574
μ [Debye]			10.91404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09072074	Eh
Dispersion correction	-0.03176536	Eh
Final Single Point Energy	-1601.91508161	Eh
CPCM Dielectric	-0.14578938	Eh
Nuclear Repulsion	2584.9072623	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/water CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495591
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