/15H2O/14H2OH3O/water CONF353

Title:	/15H2O/14H2OH3O/water CONF353_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497045
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF353_orca
O	-0.748252	1.492417	2.226133
H	3.635938	2.917011	0.067491
H	-2.550199	-1.797227	-0.295218
O	3.278624	0.393024	1.887644
H	4.064696	0.179308	2.400922
O	-0.057701	-3.415548	-1.892757
H	0.850887	-3.271813	-1.606584
H	2.507796	0.199906	2.484221
H	-0.305845	-2.587555	-2.331359
O	3.070278	2.914381	0.846114
H	3.230592	2.039661	1.261910
O	-2.978132	-1.115508	-0.845204
H	-3.004793	-0.312597	-0.289909
O	-1.436599	-3.099629	0.409689
H	-0.953625	-3.289174	-0.431750
H	-0.114593	-2.848601	1.452554
O	1.145215	0.087688	-1.356646
H	0.262966	-0.268813	-1.781123
H	0.935253	0.914730	-0.787780
O	2.404070	-1.521495	0.110055
H	1.794400	-2.000500	0.716030
H	2.861197	-0.882473	0.699239
O	0.723889	-2.660821	1.937417
H	1.031979	-3.508088	2.274589
H	1.608507	-0.620305	-0.758451
O	1.135692	-0.258586	3.346157
H	0.949426	-1.128052	2.946337
H	0.434784	0.323616	3.001270
O	-1.674353	2.833399	-1.289436
H	-1.892671	3.770283	-1.241240
H	-0.778959	2.752359	-0.898383
O	-1.542447	1.606858	-3.770593
H	-1.605823	2.124374	-2.942400
H	-2.451817	1.535394	-4.080106
O	0.650150	2.170657	0.003455
H	0.201921	1.921614	0.846454
H	1.527242	2.552652	0.268096
O	-2.898414	1.251217	0.595858
H	-3.735120	1.625793	0.891422
H	-2.560145	1.866615	-0.092264
O	-0.936177	-0.690222	-2.501528
H	-1.709097	-0.813252	-1.886791
H	-0.878714	2.296854	2.739623
H	-1.168975	0.089708	-3.065449
H	-1.597957	1.346422	1.749945
H	-1.906337	-3.912746	0.624139

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	H45	0.984920
O1	H43	0.963230
H2	O10	0.962409
H3	O12	0.974860
O4	H5	0.962828
O4	H8	0.993667
O6	H7	0.963373
O6	H9	0.969288
O10	H11	0.981693
O12	H13	0.976591
O14	H15	0.988540
O14	H46	0.963225
H16	O23	0.986613
O17	H25	1.036210
O17	H18	1.041939
O17	H19	1.025520
O20	H22	0.982065
O20	H21	0.984047
O23	H24	0.962531
O26	H27	0.974947
O26	H28	0.974258
O29	H31	0.980418
O29	H30	0.963191
O32	H33	0.978643
O32	H34	0.963254
O35	H36	0.986701
O35	H37	0.992595
O38	H40	0.983185
O38	H39	0.963194
O41	H44	0.990198
O41	H42	0.995210

Solvation input


CPCM Dielectric	-0.16849990Eh
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	-1144.80155987	Eh
Nuclear Repulsion	1475.17943942	Eh
Electronic Energy	-2619.98099929	Eh
One Electron Energy	-4500.32747906	Eh
Two Electron Energy	1880.34647978	Eh
Potential Energy	-2282.22786709	Eh
Kinetic Energy	1137.42630721	Eh
Virial Ratio	2.00648416

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32503	0.08815	-1.23688
y	1.02850	0.20415	1.23265
z	2.10824	-0.24596	1.86228
μ [Debye]			6.48900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80155987	Eh
Dispersion correction	-0.02075913	Eh
Final Single Point Energy	-1144.67487625	Eh
CPCM Dielectric	-0.1684999	Eh
Nuclear Repulsion	1475.17943942	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF353_orca
O	-0.746965	1.494337	2.226002
H	3.638103	2.914265	0.069014
H	-2.550460	-1.797088	-0.292575
O	3.279413	0.392746	1.888981
H	4.065765	0.179156	2.401859
O	-0.057517	-3.416209	-1.894151
H	0.851131	-3.271829	-1.609413
H	2.508958	0.198788	2.485490
H	-0.304819	-2.587432	-2.331641
O	3.070680	2.914894	0.846712
H	3.229094	2.041735	1.266914
O	-2.978706	-1.115124	-0.842059
H	-3.004908	-0.312149	-0.286662
O	-1.436876	-3.101898	0.408856
H	-0.954198	-3.290660	-0.432876
H	-0.113255	-2.850962	1.451658
O	1.144554	0.087981	-1.355705
H	0.261415	-0.267846	-1.778835
H	0.936719	0.915675	-0.786703
O	2.403977	-1.520533	0.110719
H	1.795127	-2.001721	0.715539
H	2.859928	-0.881893	0.701017
O	0.725139	-2.662962	1.936177
H	1.033303	-3.510235	2.272770
H	1.608307	-0.620301	-0.758046
O	1.134617	-0.259275	3.344697
H	0.947168	-1.128506	2.945541
H	0.433477	0.322381	2.999525
O	-1.674994	2.835098	-1.291429
H	-1.894574	3.771655	-1.243989
H	-0.779469	2.755573	-0.901024
O	-1.543612	1.606633	-3.771416
H	-1.606910	2.124248	-2.943350
H	-2.452517	1.532918	-4.079316
O	0.650578	2.172747	0.001927
H	0.201756	1.923783	0.844536
H	1.527370	2.554324	0.267917
O	-2.898681	1.252617	0.595969
H	-3.735060	1.627471	0.891491
H	-2.560430	1.867554	-0.092350
O	-0.936285	-0.691669	-2.500955
H	-1.709058	-0.814386	-1.886502
H	-0.876994	2.298649	2.739381
H	-1.168833	0.087431	-3.065712
H	-1.596608	1.348208	1.750297
H	-1.906164	-3.915237	0.623561

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	H45	0.984653
O1	H43	0.963007
H2	O10	0.962696
H3	O12	0.974886
O4	H5	0.962816
O4	H8	0.993501
O6	H7	0.963100
O6	H9	0.969240
O10	H11	0.981871
O12	H13	0.976689
O14	H15	0.988495
O14	H46	0.963250
H16	O23	0.986411
O17	H25	1.036304
O17	H18	1.041915
O17	H19	1.025688
O20	H22	0.981939
O20	H21	0.983894
O23	H24	0.962357
O26	H27	0.974692
O26	H28	0.974200
O29	H31	0.980156
O29	H30	0.963122
O32	H33	0.978583
O32	H34	0.962468
O35	H36	0.986618
O35	H37	0.992530
O38	H40	0.983028
O38	H39	0.963005
O41	H44	0.989963
O41	H42	0.994882

Solvation input


CPCM Dielectric	-0.16847324Eh
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	-1144.80153436	Eh
Nuclear Repulsion	1474.94160295	Eh
Electronic Energy	-2619.74313731	Eh
One Electron Energy	-4499.85266158	Eh
Two Electron Energy	1880.10952427	Eh
Potential Energy	-2282.23329233	Eh
Kinetic Energy	1137.43175797	Eh
Virial Ratio	2.00647931

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32376	0.09020	-1.23356
y	1.02457	0.20591	1.23048
z	2.11345	-0.24406	1.86939
μ [Debye]			6.49547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80153436	Eh
Dispersion correction	-0.02075134	Eh
Final Single Point Energy	-1144.67491057	Eh
CPCM Dielectric	-0.16847324	Eh
Nuclear Repulsion	1474.94160295	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF353_orca
O	-0.741512	1.501825	2.224429
H	3.642548	2.916732	0.077795
H	-2.551736	-1.796955	-0.282820
O	3.281204	0.390101	1.895863
H	4.066966	0.177066	2.409837
O	-0.056749	-3.418912	-1.900469
H	0.851721	-3.271663	-1.617792
H	2.509834	0.197150	2.490751
H	-0.302737	-2.587483	-2.333808
O	3.072167	2.914590	0.853925
H	3.229767	2.040953	1.273423
O	-2.981199	-1.114174	-0.830304
H	-3.004652	-0.310633	-0.275169
O	-1.437459	-3.110801	0.405231
H	-0.955178	-3.297393	-0.436932
H	-0.108786	-2.860503	1.448045
O	1.142330	0.089073	-1.351949
H	0.261700	-0.271305	-1.775575
H	0.932532	0.919829	-0.787237
O	2.404137	-1.517016	0.112919
H	1.797490	-2.003555	0.715272
H	2.858565	-0.879893	0.705679
O	0.729219	-2.671782	1.931717
H	1.038762	-3.519503	2.265155
H	1.606391	-0.616103	-0.750296
O	1.129330	-0.262565	3.342310
H	0.942014	-1.130634	2.941852
H	0.429335	0.318326	2.993473
O	-1.677856	2.841614	-1.299564
H	-1.900710	3.777437	-1.255185
H	-0.782185	2.766310	-0.910429
O	-1.548168	1.604334	-3.774687
H	-1.609951	2.123713	-2.947780
H	-2.456859	1.524932	-4.077701
O	0.653249	2.180935	-0.003723
H	0.203798	1.933781	0.838723
H	1.531210	2.558155	0.264159
O	-2.899167	1.258478	0.596117
H	-3.734982	1.633714	0.891737
H	-2.561939	1.871860	-0.093348
O	-0.937895	-0.696399	-2.497646
H	-1.708415	-0.816407	-1.881481
H	-0.870286	2.304342	2.740234
H	-1.169950	0.080309	-3.064399
H	-1.591710	1.355763	1.751329
H	-1.905730	-3.924647	0.620317

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	H45	0.983867
O1	H43	0.962638
H2	O10	0.963181
H3	O12	0.974868
O4	H5	0.962795
O4	H8	0.993043
O6	H7	0.962760
O6	H9	0.969313
O10	H11	0.981865
O12	H13	0.976936
O14	H15	0.988256
O14	H46	0.963268
H16	O23	0.985803
O17	H25	1.036635
O17	H18	1.041557
O17	H19	1.026192
O20	H22	0.981731
O20	H21	0.983651
O23	H24	0.962096
O26	H27	0.974165
O26	H28	0.974225
O29	H31	0.979450
O29	H30	0.963015
O32	H33	0.978441
O32	H34	0.961167
O35	H36	0.986310
O35	H37	0.992407
O38	H40	0.982508
O38	H39	0.962694
O41	H44	0.989108
O41	H42	0.993862

Solvation input


CPCM Dielectric	-0.16855070Eh
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	-1144.80133552	Eh
Nuclear Repulsion	1473.97577842	Eh
Electronic Energy	-2618.77711394	Eh
One Electron Energy	-4497.92295393	Eh
Two Electron Energy	1879.14583999	Eh
Potential Energy	-2282.24083851	Eh
Kinetic Energy	1137.43950299	Eh
Virial Ratio	2.00647228

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31456	0.09692	-1.21765
y	1.02481	0.21136	1.23618
z	2.11398	-0.23800	1.87599
μ [Debye]			6.49534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80133552	Eh
Dispersion correction	-0.02072142	Eh
Final Single Point Energy	-1144.67492888	Eh
CPCM Dielectric	-0.1685507	Eh
Nuclear Repulsion	1473.97577842	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF353_orca
O	-0.740010	1.503680	2.223850
H	3.643767	2.915999	0.079850
H	-2.551772	-1.797183	-0.280038
O	3.280889	0.390253	1.897859
H	4.066555	0.176389	2.411669
O	-0.056461	-3.419455	-1.902306
H	0.852011	-3.271463	-1.619083
H	2.509291	0.196086	2.492053
H	-0.303675	-2.588182	-2.335524
O	3.073044	2.914889	0.855403
H	3.229748	2.041408	1.275272
O	-2.981604	-1.114496	-0.827177
H	-3.004212	-0.310496	-0.272735
O	-1.437121	-3.113557	0.404181
H	-0.955219	-3.299513	-0.438212
H	-0.107997	-2.863682	1.446838
O	1.142109	0.090050	-1.351621
H	0.259516	-0.267867	-1.772310
H	0.936597	0.920914	-0.785496
O	2.403902	-1.515792	0.113689
H	1.796529	-2.001586	0.716063
H	2.859162	-0.878889	0.706283
O	0.729810	-2.674510	1.930625
H	1.040268	-3.522277	2.263547
H	1.607965	-0.617057	-0.753296
O	1.127808	-0.263755	3.342653
H	0.941125	-1.131646	2.941240
H	0.428599	0.318207	2.993693
O	-1.678727	2.843264	-1.301883
H	-1.901288	3.779240	-1.258262
H	-0.783016	2.767993	-0.912962
O	-1.549369	1.602357	-3.775295
H	-1.611618	2.122496	-2.948892
H	-2.458357	1.523513	-4.079430
O	0.654312	2.182840	-0.004939
H	0.204100	1.935357	0.836939
H	1.531691	2.560393	0.264536
O	-2.898917	1.260332	0.596055
H	-3.734933	1.635332	0.891901
H	-2.562344	1.873651	-0.093673
O	-0.938521	-0.697363	-2.495638
H	-1.709621	-0.817968	-1.880422
H	-0.868310	2.306189	2.740105
H	-1.171119	0.078547	-3.063073
H	-1.590607	1.357806	1.751438
H	-1.905577	-3.927434	0.618564

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	H45	0.983853
O1	H43	0.962809
H2	O10	0.962917
H3	O12	0.974771
O4	H5	0.962813
O4	H8	0.993041
O6	H7	0.963036
O6	H9	0.969437
O10	H11	0.981741
O12	H13	0.976900
O14	H15	0.988147
O14	H46	0.963227
H16	O23	0.985777
O17	H25	1.036829
O17	H18	1.041179
O17	H19	1.026191
O20	H22	0.981873
O20	H21	0.983744
O23	H24	0.962253
O26	H27	0.974278
O26	H28	0.974344
O29	H31	0.979400
O29	H30	0.963061
O32	H33	0.978448
O32	H34	0.961756
O35	H36	0.986254
O35	H37	0.992450
O38	H40	0.982429
O38	H39	0.962846
O41	H44	0.989000
O41	H42	0.993797

Solvation input


CPCM Dielectric	-0.16847978Eh
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	-1144.80129961	Eh
Nuclear Repulsion	1473.71633163	Eh
Electronic Energy	-2618.51763124	Eh
One Electron Energy	-4497.41219956	Eh
Two Electron Energy	1878.89456832	Eh
Potential Energy	-2282.23448784	Eh
Kinetic Energy	1137.43318824	Eh
Virial Ratio	2.00647784

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31337	0.09722	-1.21616
y	1.02626	0.21371	1.23997
z	2.11074	-0.23702	1.87372
μ [Debye]			6.49397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80129961	Eh
Dispersion correction	-0.02071283	Eh
Final Single Point Energy	-1144.67493794	Eh
CPCM Dielectric	-0.16847978	Eh
Nuclear Repulsion	1473.71633163	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF353_orca
O	-0.740010	1.503680	2.223850
H	3.643767	2.915999	0.079850
H	-2.551772	-1.797183	-0.280038
O	3.280889	0.390253	1.897859
H	4.066555	0.176389	2.411669
O	-0.056461	-3.419455	-1.902306
H	0.852011	-3.271463	-1.619083
H	2.509291	0.196086	2.492053
H	-0.303675	-2.588182	-2.335524
O	3.073044	2.914889	0.855403
H	3.229748	2.041408	1.275272
O	-2.981604	-1.114496	-0.827177
H	-3.004212	-0.310496	-0.272735
O	-1.437121	-3.113557	0.404181
H	-0.955219	-3.299513	-0.438212
H	-0.107997	-2.863682	1.446838
O	1.142109	0.090050	-1.351621
H	0.259516	-0.267867	-1.772310
H	0.936597	0.920914	-0.785496
O	2.403902	-1.515792	0.113689
H	1.796529	-2.001586	0.716063
H	2.859162	-0.878889	0.706283
O	0.729810	-2.674510	1.930625
H	1.040268	-3.522277	2.263547
H	1.607965	-0.617057	-0.753296
O	1.127808	-0.263755	3.342653
H	0.941125	-1.131646	2.941240
H	0.428599	0.318207	2.993693
O	-1.678727	2.843264	-1.301883
H	-1.901288	3.779240	-1.258262
H	-0.783016	2.767993	-0.912962
O	-1.549369	1.602357	-3.775295
H	-1.611618	2.122496	-2.948892
H	-2.458357	1.523513	-4.079430
O	0.654312	2.182840	-0.004939
H	0.204100	1.935357	0.836939
H	1.531691	2.560393	0.264536
O	-2.898917	1.260332	0.596055
H	-3.734933	1.635332	0.891901
H	-2.562344	1.873651	-0.093673
O	-0.938521	-0.697363	-2.495638
H	-1.709621	-0.817968	-1.880422
H	-0.868310	2.306189	2.740105
H	-1.171119	0.078547	-3.063073
H	-1.590607	1.357806	1.751438
H	-1.905577	-3.927434	0.618564

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	H45	0.983853
O1	H43	0.962809
H2	O10	0.962917
H3	O12	0.974771
O4	H5	0.962813
O4	H8	0.993041
O6	H7	0.963036
O6	H9	0.969437
O10	H11	0.981741
O12	H13	0.976900
O14	H15	0.988147
O14	H46	0.963227
H16	O23	0.985777
O17	H25	1.036829
O17	H18	1.041179
O17	H19	1.026191
O20	H22	0.981873
O20	H21	0.983744
O23	H24	0.962253
O26	H27	0.974278
O26	H28	0.974344
O29	H31	0.979400
O29	H30	0.963061
O32	H33	0.978448
O32	H34	0.961756
O35	H36	0.986254
O35	H37	0.992450
O38	H40	0.982429
O38	H39	0.962846
O41	H44	0.989000
O41	H42	0.993797

Solvation input


CPCM Dielectric	-0.16847948Eh
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	-1144.80131484	Eh
Nuclear Repulsion	1473.71633163	Eh
Electronic Energy	-2618.51764647	Eh
One Electron Energy	-4497.41297254	Eh
Two Electron Energy	1878.89532607	Eh
Potential Energy	-2282.23535043	Eh
Kinetic Energy	1137.43403559	Eh
Virial Ratio	2.00647710

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31337	0.09719	-1.21618
y	1.02626	0.21387	1.24012
z	2.11074	-0.23694	1.87380
μ [Debye]			6.49435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80131484	Eh
Dispersion correction	-0.02071283	Eh
Final Single Point Energy	-1144.67495318	Eh
CPCM Dielectric	-0.16847948	Eh
Nuclear Repulsion	1473.71633163	Eh

Report data

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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

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