/21H2O/21-agua/basicity/water CONF14

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF14_orca
O	-1.044728	-3.621786	-0.646955
O	-0.705586	-3.139772	1.991620
O	-1.688004	0.879402	1.835629
O	-1.662207	0.119132	-4.560107
O	-3.416406	-2.001849	-0.787285
O	1.601510	-0.709942	-3.443281
O	-2.461104	2.258797	-0.102365
O	1.610053	-1.940806	2.151669
O	0.845867	0.712368	1.737096
O	-2.157335	0.194697	-1.859613
O	1.479386	-4.447007	-1.649712
O	-1.269997	2.684351	4.346364
O	-0.549530	4.173830	-0.520020
O	3.585682	-0.506480	-1.574436
O	1.253376	2.831656	3.366513
O	2.069936	1.540659	-0.497353
O	0.090660	-1.205941	-1.209450
O	0.399431	2.478319	-2.483450
O	3.000784	-2.777711	-0.015525
O	1.742842	4.054521	0.869752
O	-2.736468	-1.367299	1.794713
H	-1.939002	-3.282835	-0.822834
H	-0.934293	-3.552962	0.328126
H	-4.343621	-2.095939	-1.027007
H	-2.149223	-0.644591	-4.889937
H	1.457946	0.231801	-3.597125
H	-0.731238	-3.848558	2.642433
H	-2.021089	1.465098	1.037583
H	0.186623	-2.695779	2.085180
H	-0.669449	0.787270	1.753001
H	-2.074051	0.221439	-2.838390
H	-3.060919	-1.573006	0.889415
H	0.993240	-0.923525	-2.703841
H	-1.795064	2.965633	-0.244829
H	-2.356076	1.627474	-0.847814
H	1.403754	-0.995883	2.019608
H	2.105265	-2.220321	1.346091
H	1.108620	1.413075	2.379436
H	1.240786	0.989928	0.871449
H	-1.310068	-0.202209	-1.561267
H	-3.090887	-1.209203	-1.264550
H	0.564697	-4.231588	-1.404301
H	1.633883	-5.313808	-1.260048
H	-1.617893	2.091119	3.667036
H	-1.701774	3.527372	4.166823
H	-0.768218	5.091189	-0.710940
H	0.257615	4.190376	0.053656
H	2.985043	-0.618398	-2.344735
H	4.460252	-0.344003	-1.942412
H	1.893848	2.769946	4.082359
H	0.364356	2.842961	3.790623
H	2.697122	0.876280	-0.847927
H	1.486721	1.787030	-1.247343
H	0.629027	-0.985976	-0.441168
H	-0.268900	-2.105302	-1.028279
H	-0.295981	1.815036	-2.538652
H	0.030368	3.163442	-1.888974
H	3.247025	-2.009592	-0.561282
H	2.452001	-3.341304	-0.597246
H	1.564996	3.737359	1.773239
H	2.077627	3.267537	0.409380
H	-2.014750	-2.019749	1.953330
H	-2.131908	-0.077939	1.792674
H	-0.753172	-0.194836	-4.489256

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H23	0.983725
O1	H22	0.972393
O2	H27	0.962597
O2	H29	1.000960
O3	H30	1.026046
O3	H28	1.044444
O3	H63	1.056124
O4	H64	0.964334
O4	H25	0.963974
O5	H41	0.980832
O5	H24	0.962313
O6	H33	0.981011
O6	H26	0.964966
O7	H34	0.981592
O7	H35	0.982494
O8	H37	0.986063
O8	H36	0.976155
O9	H39	0.991133
O9	H38	0.986220
O10	H31	0.982678
O10	H40	0.982042
O11	H42	0.971230
O11	H43	0.962835
O12	H44	0.966666
O12	H45	0.964028
O13	H46	0.962197
O13	H47	0.990384
O14	H49	0.962641
O14	H48	0.983185
O15	H50	0.962522
O15	H51	0.985065
O16	H53	0.981490
O16	H52	0.978603
O17	H54	0.963577
O17	H55	0.985371
O18	H57	0.979287
O18	H56	0.962595
O19	H59	0.978366
O19	H58	0.973906
O20	H60	0.973915
O20	H61	0.971271
O21	H62	0.985762
O21	H32	0.983437

Solvation input


CPCM Dielectric	-0.21360425Eh
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	-1602.54297092	Eh
Nuclear Repulsion	2616.91620373	Eh
Electronic Energy	-4219.45917465	Eh
One Electron Energy	-7403.95893977	Eh
Two Electron Energy	3184.49976512	Eh
Potential Energy	-3194.75774558	Eh
Kinetic Energy	1592.21477465	Eh
Virial Ratio	2.00648669

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96507	-1.18258	-2.14765
y	-0.04497	0.61323	0.56826
z	-1.23402	0.56659	-0.66742
μ [Debye]			5.89608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.54297092	Eh
Dispersion correction	-0.03234331	Eh
Final Single Point Energy	-1602.36794249	Eh
CPCM Dielectric	-0.21360425	Eh
Nuclear Repulsion	2616.91620373	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF14_orca
O	-1.044778	-3.620998	-0.647169
O	-0.705607	-3.138844	1.991413
O	-1.688624	0.879526	1.835239
O	-1.664916	0.118905	-4.560459
O	-3.416611	-2.001317	-0.786452
O	1.600857	-0.710451	-3.444365
O	-2.461347	2.258584	-0.102649
O	1.610221	-1.940537	2.150934
O	0.845233	0.712597	1.737398
O	-2.157874	0.194623	-1.859243
O	1.479392	-4.447205	-1.650239
O	-1.270539	2.683845	4.345589
O	-0.548577	4.173203	-0.520048
O	3.585059	-0.505883	-1.573257
O	1.252087	2.832306	3.366910
O	2.070619	1.541522	-0.495642
O	0.089855	-1.205592	-1.210911
O	0.400371	2.477205	-2.483067
O	3.003392	-2.778622	-0.014734
O	1.743159	4.054703	0.870441
O	-2.736919	-1.367008	1.795439
H	-1.939482	-3.283034	-0.822638
H	-0.934025	-3.552055	0.327893
H	-4.343990	-2.094932	-1.025709
H	-2.146822	-0.648021	-4.887352
H	1.455076	0.228687	-3.602169
H	-0.731334	-3.847798	2.641995
H	-2.022655	1.464445	1.036854
H	0.187674	-2.696575	2.083463
H	-0.670068	0.787981	1.751984
H	-2.076249	0.221966	-2.838018
H	-3.061488	-1.572583	0.890133
H	0.992408	-0.924333	-2.705740
H	-1.794734	2.964840	-0.245025
H	-2.356454	1.626894	-0.847861
H	1.403770	-0.995681	2.018724
H	2.106575	-2.220109	1.346076
H	1.107687	1.413031	2.380069
H	1.240903	0.990447	0.872204
H	-1.310161	-0.202463	-1.562465
H	-3.090952	-1.208793	-1.263858
H	0.565068	-4.230398	-1.404901
H	1.633276	-5.312612	-1.258821
H	-1.615951	2.090825	3.665227
H	-1.699659	3.526558	4.163917
H	-0.767989	5.090532	-0.710341
H	0.258279	4.190138	0.053769
H	2.984567	-0.617188	-2.343700
H	4.459739	-0.343986	-1.941142
H	1.892501	2.769763	4.082602
H	0.362877	2.842396	3.791149
H	2.697809	0.876808	-0.845617
H	1.487693	1.787131	-1.246015
H	0.630474	-0.987457	-0.444383
H	-0.269678	-2.105007	-1.029814
H	-0.294488	1.813331	-2.536605
H	0.031108	3.162751	-1.889275
H	3.249032	-2.010074	-0.560206
H	2.453603	-3.341293	-0.596228
H	1.565510	3.737461	1.773937
H	2.078487	3.267938	0.410146
H	-2.015072	-2.019400	1.953702
H	-2.131586	-0.078311	1.793129
H	-0.754312	-0.189265	-4.489348

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H23	0.983751
O1	H22	0.972370
O2	H27	0.962567
O2	H29	1.001012
O3	H30	1.026045
O3	H28	1.044570
O3	H63	1.056144
O4	H64	0.963963
O4	H25	0.962948
O5	H41	0.980849
O5	H24	0.962309
O6	H33	0.980573
O6	H26	0.963397
O7	H34	0.981550
O7	H35	0.982535
O8	H37	0.986065
O8	H36	0.976143
O9	H39	0.991119
O9	H38	0.986162
O10	H31	0.982553
O10	H40	0.982024
O11	H42	0.971177
O11	H43	0.962194
O12	H44	0.966372
O12	H45	0.962971
O13	H46	0.962209
O13	H47	0.990237
O14	H49	0.962608
O14	H48	0.983139
O15	H50	0.962422
O15	H51	0.985279
O16	H53	0.981420
O16	H52	0.978619
O17	H54	0.963025
O17	H55	0.985397
O18	H57	0.979243
O18	H56	0.962509
O19	H59	0.978265
O19	H58	0.973933
O20	H60	0.973913
O20	H61	0.971244
O21	H62	0.985761
O21	H32	0.983456

Solvation input


CPCM Dielectric	-0.21370172Eh
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	-1602.54290861	Eh
Nuclear Repulsion	2616.91183826	Eh
Electronic Energy	-4219.45474686	Eh
One Electron Energy	-7403.92847979	Eh
Two Electron Energy	3184.47373292	Eh
Potential Energy	-3194.77172639	Eh
Kinetic Energy	1592.22881779	Eh
Virial Ratio	2.00647777

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95566	-1.18280	-2.13846
y	-0.04865	0.61259	0.56394
z	-1.23755	0.56625	-0.67130
μ [Debye]			5.87462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.54290861	Eh
Dispersion correction	-0.03234239	Eh
Final Single Point Energy	-1602.36791765	Eh
CPCM Dielectric	-0.21370172	Eh
Nuclear Repulsion	2616.91183826	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF14_orca
O	-1.045038	-3.619768	-0.648016
O	-0.704803	-3.137508	1.989848
O	-1.689812	0.879933	1.835098
O	-1.668307	0.119358	-4.560797
O	-3.417562	-2.000075	-0.784471
O	1.599605	-0.712440	-3.448326
O	-2.461925	2.257494	-0.103281
O	1.611198	-1.940484	2.149424
O	0.844106	0.712351	1.737890
O	-2.159105	0.194255	-1.858565
O	1.479644	-4.446370	-1.650518
O	-1.269933	2.682242	4.342085
O	-0.547078	4.171816	-0.519658
O	3.583158	-0.504871	-1.571424
O	1.250635	2.832982	3.367307
O	2.072210	1.542661	-0.491983
O	0.088889	-1.205624	-1.214588
O	0.402687	2.474486	-2.481722
O	3.008754	-2.779663	-0.013157
O	1.744496	4.055292	0.871980
O	-2.737464	-1.366804	1.796857
H	-1.939809	-3.281890	-0.823090
H	-0.933852	-3.550465	0.326997
H	-4.345153	-2.093058	-1.023108
H	-2.147148	-0.650123	-4.884412
H	1.453694	0.224890	-3.610182
H	-0.730041	-3.846241	2.640664
H	-2.021797	1.466079	1.036347
H	0.186975	-2.692433	2.083846
H	-0.671429	0.785645	1.752659
H	-2.079096	0.222185	-2.837242
H	-3.062416	-1.572655	0.891709
H	0.991273	-0.926087	-2.710165
H	-1.795416	2.963628	-0.246343
H	-2.357241	1.625232	-0.848196
H	1.405069	-0.995536	2.017383
H	2.107549	-2.220653	1.344889
H	1.105858	1.412629	2.380901
H	1.240237	0.991102	0.873170
H	-1.311178	-0.203595	-1.563120
H	-3.091825	-1.207435	-1.261748
H	0.565455	-4.229240	-1.405448
H	1.633416	-5.311005	-1.258336
H	-1.614847	2.088928	3.661997
H	-1.697591	3.524813	4.159805
H	-0.766777	5.089134	-0.709668
H	0.259497	4.189023	0.054375
H	2.983294	-0.616470	-2.342109
H	4.457986	-0.343206	-1.939039
H	1.889998	2.769678	4.083768
H	0.360620	2.843231	3.790513
H	2.699276	0.877694	-0.841734
H	1.489636	1.787637	-1.242737
H	0.631599	-0.988128	-0.449745
H	-0.270714	-2.104835	-1.032239
H	-0.291847	1.810230	-2.533992
H	0.033077	3.160455	-1.888727
H	3.253248	-2.010498	-0.558288
H	2.458527	-3.341475	-0.594657
H	1.565893	3.738046	1.775298
H	2.079815	3.268362	0.411928
H	-2.014562	-2.018280	1.954331
H	-2.135319	-0.076918	1.793270
H	-0.756803	-0.185018	-4.489839

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H23	0.983776
O1	H22	0.972331
O2	H27	0.962549
O2	H29	1.001097
O3	H30	1.026056
O3	H28	1.044885
O3	H63	1.056310
O4	H64	0.963597
O4	H25	0.962349
O5	H41	0.980906
O5	H24	0.962299
O6	H33	0.980099
O6	H26	0.962328
O7	H34	0.981492
O7	H35	0.982656
O8	H37	0.985969
O8	H36	0.976141
O9	H39	0.991142
O9	H38	0.986086
O10	H31	0.982339
O10	H40	0.982116
O11	H42	0.971054
O11	H43	0.961793
O12	H44	0.966182
O12	H45	0.962311
O13	H46	0.962208
O13	H47	0.990138
O14	H49	0.962601
O14	H48	0.982978
O15	H50	0.962345
O15	H51	0.985563
O16	H53	0.981345
O16	H52	0.978631
O17	H54	0.962717
O17	H55	0.985467
O18	H57	0.979187
O18	H56	0.962469
O19	H59	0.978021
O19	H58	0.973940
O20	H60	0.973924
O20	H61	0.971260
O21	H62	0.985802
O21	H32	0.983494

Solvation input


CPCM Dielectric	-0.21377769Eh
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	-1602.54290805	Eh
Nuclear Repulsion	2616.92015630	Eh
Electronic Energy	-4219.46306435	Eh
One Electron Energy	-7403.92658183	Eh
Two Electron Energy	3184.46351748	Eh
Potential Energy	-3194.77973657	Eh
Kinetic Energy	1592.23682853	Eh
Virial Ratio	2.00647271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95536	-1.18387	-2.13923
y	-0.04575	0.61113	0.56538
z	-1.23565	0.56462	-0.67102
μ [Debye]			5.87713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.54290805	Eh
Dispersion correction	-0.03234015	Eh
Final Single Point Energy	-1602.36793583	Eh
CPCM Dielectric	-0.21377769	Eh
Nuclear Repulsion	2616.9201563	Eh

JOB |

Atomic coordinates [Å]

64
/21H2O/21-agua/basicity/water CONF14_orca
O	-1.045038	-3.619768	-0.648016
O	-0.704803	-3.137508	1.989848
O	-1.689812	0.879933	1.835098
O	-1.668307	0.119358	-4.560797
O	-3.417562	-2.000075	-0.784471
O	1.599605	-0.712440	-3.448326
O	-2.461925	2.257494	-0.103281
O	1.611198	-1.940484	2.149424
O	0.844106	0.712351	1.737890
O	-2.159105	0.194255	-1.858565
O	1.479644	-4.446370	-1.650518
O	-1.269933	2.682242	4.342085
O	-0.547078	4.171816	-0.519658
O	3.583158	-0.504871	-1.571424
O	1.250635	2.832982	3.367307
O	2.072210	1.542661	-0.491983
O	0.088889	-1.205624	-1.214588
O	0.402687	2.474486	-2.481722
O	3.008754	-2.779663	-0.013157
O	1.744496	4.055292	0.871980
O	-2.737464	-1.366804	1.796857
H	-1.939809	-3.281890	-0.823090
H	-0.933852	-3.550465	0.326997
H	-4.345153	-2.093058	-1.023108
H	-2.147148	-0.650123	-4.884412
H	1.453694	0.224890	-3.610182
H	-0.730041	-3.846241	2.640664
H	-2.021797	1.466079	1.036347
H	0.186975	-2.692433	2.083846
H	-0.671429	0.785645	1.752659
H	-2.079096	0.222185	-2.837242
H	-3.062416	-1.572655	0.891709
H	0.991273	-0.926087	-2.710165
H	-1.795416	2.963628	-0.246343
H	-2.357241	1.625232	-0.848196
H	1.405069	-0.995536	2.017383
H	2.107549	-2.220653	1.344889
H	1.105858	1.412629	2.380901
H	1.240237	0.991102	0.873170
H	-1.311178	-0.203595	-1.563120
H	-3.091825	-1.207435	-1.261748
H	0.565455	-4.229240	-1.405448
H	1.633416	-5.311005	-1.258336
H	-1.614847	2.088928	3.661997
H	-1.697591	3.524813	4.159805
H	-0.766777	5.089134	-0.709668
H	0.259497	4.189023	0.054375
H	2.983294	-0.616470	-2.342109
H	4.457986	-0.343206	-1.939039
H	1.889998	2.769678	4.083768
H	0.360620	2.843231	3.790513
H	2.699276	0.877694	-0.841734
H	1.489636	1.787637	-1.242737
H	0.631599	-0.988128	-0.449745
H	-0.270714	-2.104835	-1.032239
H	-0.291847	1.810230	-2.533992
H	0.033077	3.160455	-1.888727
H	3.253248	-2.010498	-0.558288
H	2.458527	-3.341475	-0.594657
H	1.565893	3.738046	1.775298
H	2.079815	3.268362	0.411928
H	-2.014562	-2.018280	1.954331
H	-2.135319	-0.076918	1.793270
H	-0.756803	-0.185018	-4.489839

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H23	0.983776
O1	H22	0.972331
O2	H27	0.962549
O2	H29	1.001097
O3	H30	1.026056
O3	H28	1.044885
O3	H63	1.056310
O4	H64	0.963597
O4	H25	0.962349
O5	H41	0.980906
O5	H24	0.962299
O6	H33	0.980099
O6	H26	0.962328
O7	H34	0.981492
O7	H35	0.982656
O8	H37	0.985969
O8	H36	0.976141
O9	H39	0.991142
O9	H38	0.986086
O10	H31	0.982339
O10	H40	0.982116
O11	H42	0.971054
O11	H43	0.961793
O12	H44	0.966182
O12	H45	0.962311
O13	H46	0.962208
O13	H47	0.990138
O14	H49	0.962601
O14	H48	0.982978
O15	H50	0.962345
O15	H51	0.985563
O16	H53	0.981345
O16	H52	0.978631
O17	H54	0.962717
O17	H55	0.985467
O18	H57	0.979187
O18	H56	0.962469
O19	H59	0.978021
O19	H58	0.973940
O20	H60	0.973924
O20	H61	0.971260
O21	H62	0.985802
O21	H32	0.983494

Solvation input


CPCM Dielectric	-0.21377815Eh
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	-1602.54288850	Eh
Nuclear Repulsion	2616.92015630	Eh
Electronic Energy	-4219.46304480	Eh
One Electron Energy	-7403.92567523	Eh
Two Electron Energy	3184.46263043	Eh
Potential Energy	-3194.77846025	Eh
Kinetic Energy	1592.23557175	Eh
Virial Ratio	2.00647349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95536	-1.18389	-2.13925
y	-0.04575	0.61114	0.56539
z	-1.23565	0.56450	-0.67114
μ [Debye]			5.87727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.5428885	Eh
Dispersion correction	-0.03234015	Eh
Final Single Point Energy	-1602.36791628	Eh
CPCM Dielectric	-0.21377815	Eh
Nuclear Repulsion	2616.9201563	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/basicity/water CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495645
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H43O21
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