/15H2O/15-agua/water CONF112

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF112_orca
O	3.189994	-1.199883	-1.647879
H	-1.966835	2.312483	1.134789
H	2.044022	0.543254	-4.275659
O	1.056600	0.525306	0.977975
H	1.978863	0.709363	0.702200
O	1.869946	2.604811	-1.901072
H	1.043267	2.628900	-1.384250
H	1.092524	0.152189	1.889200
H	2.526774	2.249536	-1.280504
O	-2.703326	2.085284	1.723558
H	-2.348927	1.379713	2.296921
O	1.741282	0.355586	-3.381755
H	1.748234	1.218216	-2.898521
O	-2.121687	0.958336	-1.951642
H	-2.596239	1.475847	-2.609708
H	-2.803116	0.666347	-1.290003
O	0.178048	-1.737649	-0.244402
H	0.511623	-0.884872	0.114850
H	-0.057166	-1.563444	-1.189851
O	-0.483158	2.436690	-0.251329
H	-1.035589	1.934144	-0.883767
H	0.002106	1.754149	0.256285
O	-2.179015	-1.790020	1.043975
H	-2.384967	-2.704429	1.260697
H	-1.321083	-1.813903	0.550239
O	-0.526982	-1.118432	-2.766322
H	0.261214	-0.630319	-3.071287
H	-1.164641	-0.411255	-2.539483
O	-3.805927	0.220872	-0.034906
H	-3.535173	0.919511	0.596467
H	-3.349491	-0.573958	0.296816
O	0.998274	-3.226649	2.072605
H	1.930847	-3.437100	1.972432
H	0.737320	-2.870411	1.209165
O	-1.783244	-0.152358	3.161768
H	-1.947575	-0.796559	2.434395
H	-2.376012	-0.413718	3.872837
O	3.502130	1.024431	-0.130929
H	4.310338	1.029007	0.390775
H	3.513734	0.190590	-0.655069
O	0.928056	-0.729048	3.383798
H	0.973995	-1.629126	3.006162
H	2.472716	-1.609921	-1.152001
H	-0.028954	-0.547854	3.454947
H	2.729851	-0.706188	-2.358526

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	H43	0.963594
O1	H45	0.980044
H2	O10	0.969890
H3	O12	0.962255
O4	H5	0.980050
O4	H8	0.985311
O6	H9	0.970952
O6	H7	0.975235
O10	H11	0.975794
O12	H13	0.988784
O14	H15	0.962324
O14	H16	0.993665
O17	H18	0.983648
O17	H19	0.989721
O20	H22	0.979293
O20	H21	0.978627
O23	H24	0.962044
O23	H25	0.990148
O26	H28	0.978859
O26	H27	0.975967
O29	H30	0.979814
O29	H31	0.974745
O32	H34	0.969810
O32	H33	0.961258
O35	H36	0.985429
O35	H37	0.961926
O38	H40	0.984961
O38	H39	0.961975
O41	H42	0.977169
O41	H44	0.976607

Solvation input


CPCM Dielectric	-0.10365730Eh
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	-1144.34640612	Eh
Nuclear Repulsion	1467.23529100	Eh
Electronic Energy	-2611.58169712	Eh
One Electron Energy	-4503.17724148	Eh
Two Electron Energy	1891.59554436	Eh
Potential Energy	-2281.42135945	Eh
Kinetic Energy	1137.07495333	Eh
Virial Ratio	2.00639488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03186	0.18387	1.21573
y	-1.61841	-0.25376	-1.87217
z	-0.21337	-0.09946	-0.31283
μ [Debye]			5.72942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34640612	Eh
Dispersion correction	-0.02109056	Eh
Final Single Point Energy	-1144.21936745	Eh
CPCM Dielectric	-0.1036573	Eh
Nuclear Repulsion	1467.235291	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF112_orca
O	3.191379	-1.199928	-1.646971
H	-1.966293	2.311580	1.134627
H	2.044490	0.541939	-4.274461
O	1.055029	0.524853	0.978182
H	1.977585	0.708624	0.703354
O	1.870178	2.604982	-1.901616
H	1.043766	2.629201	-1.384520
H	1.089945	0.152940	1.890247
H	2.527041	2.250118	-1.280747
O	-2.703264	2.086639	1.723865
H	-2.350467	1.380109	2.297048
O	1.740459	0.355290	-3.380804
H	1.749292	1.218354	-2.898204
O	-2.121015	0.957966	-1.952190
H	-2.595556	1.475636	-2.610250
H	-2.802570	0.666778	-1.290769
O	0.175005	-1.737701	-0.243133
H	0.515910	-0.886526	0.115240
H	-0.057500	-1.562575	-1.189624
O	-0.483260	2.436079	-0.251895
H	-1.035515	1.932913	-0.884120
H	0.002039	1.753573	0.256068
O	-2.181906	-1.789621	1.044993
H	-2.391146	-2.704373	1.259054
H	-1.325431	-1.814451	0.549111
O	-0.527922	-1.119424	-2.766515
H	0.260433	-0.630658	-3.070471
H	-1.165371	-0.412247	-2.539168
O	-3.805595	0.222855	-0.034235
H	-3.534926	0.920152	0.598848
H	-3.349597	-0.572771	0.296677
O	1.003068	-3.227481	2.071570
H	1.937457	-3.431544	1.969347
H	0.738522	-2.872139	1.208208
O	-1.782836	-0.151883	3.161607
H	-1.948510	-0.796062	2.434498
H	-2.375876	-0.413360	3.873281
O	3.501318	1.024014	-0.129142
H	4.309887	1.027654	0.392050
H	3.516009	0.193876	-0.659675
O	0.928168	-0.729998	3.384312
H	0.974868	-1.629452	3.005357
H	2.473793	-1.610453	-1.151067
H	-0.029028	-0.549230	3.453900
H	2.730581	-0.706784	-2.357864

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	H43	0.964044
O1	H45	0.980252
H2	O10	0.970013
H3	O12	0.962235
O4	H5	0.980006
O4	H8	0.985597
O6	H9	0.971018
O6	H7	0.975157
O10	H11	0.975802
O12	H13	0.988868
O14	H15	0.962400
O14	H16	0.993371
O17	H18	0.984452
O17	H19	0.990239
O20	H22	0.979467
O20	H21	0.978708
O23	H24	0.962484
O23	H25	0.989982
O26	H28	0.978840
O26	H27	0.976107
O29	H30	0.979938
O29	H31	0.974914
O32	H34	0.970385
O32	H33	0.961860
O35	H36	0.985445
O35	H37	0.962573
O38	H40	0.985297
O38	H39	0.961997
O41	H42	0.977141
O41	H44	0.976598

Solvation input


CPCM Dielectric	-0.10375422Eh
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	-1144.34634242	Eh
Nuclear Repulsion	1467.12784412	Eh
Electronic Energy	-2611.47418654	Eh
One Electron Energy	-4502.96562222	Eh
Two Electron Energy	1891.49143568	Eh
Potential Energy	-2281.40890274	Eh
Kinetic Energy	1137.06256032	Eh
Virial Ratio	2.00640579

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03731	0.18549	1.22280
y	-1.61683	-0.25304	-1.86987
z	-0.22481	-0.09981	-0.32461
μ [Debye]			5.73851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34634242	Eh
Dispersion correction	-0.0210871	Eh
Final Single Point Energy	-1144.21931836	Eh
CPCM Dielectric	-0.10375422	Eh
Nuclear Repulsion	1467.12784412	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF112_orca
O	3.194749	-1.199746	-1.646503
H	-1.966365	2.312099	1.134798
H	2.044734	0.540614	-4.272065
O	1.054317	0.524497	0.978103
H	1.976906	0.707904	0.703175
O	1.870575	2.605549	-1.903135
H	1.044596	2.629408	-1.385449
H	1.089515	0.151948	1.890255
H	2.527732	2.251724	-1.281931
O	-2.703267	2.087756	1.724663
H	-2.350175	1.381093	2.297461
O	1.739417	0.354365	-3.378781
H	1.748702	1.217944	-2.896791
O	-2.119840	0.956977	-1.952925
H	-2.593954	1.474994	-2.611165
H	-2.801836	0.667959	-1.291615
O	0.171885	-1.737246	-0.240899
H	0.509664	-0.883292	0.116405
H	-0.061527	-1.563640	-1.188098
O	-0.483294	2.434530	-0.252207
H	-1.035260	1.931184	-0.884777
H	0.002030	1.751435	0.255464
O	-2.187455	-1.789394	1.044744
H	-2.403240	-2.703813	1.255902
H	-1.330060	-1.817005	0.550824
O	-0.528969	-1.121418	-2.766118
H	0.259535	-0.631995	-3.069183
H	-1.166219	-0.413885	-2.539199
O	-3.805920	0.226010	-0.033234
H	-3.533919	0.923791	0.599038
H	-3.349795	-0.569523	0.298430
O	1.013733	-3.227279	2.067769
H	1.950375	-3.423386	1.963776
H	0.746169	-2.872580	1.204358
O	-1.782651	-0.151869	3.160947
H	-1.950907	-0.795859	2.434129
H	-2.376116	-0.413222	3.873272
O	3.501818	1.024958	-0.129744
H	4.308902	1.028170	0.393834
H	3.514431	0.190311	-0.653708
O	0.927700	-0.731310	3.384290
H	0.976237	-1.630293	3.004529
H	2.477174	-1.611452	-1.150573
H	-0.029932	-0.552369	3.453014
H	2.732394	-0.707204	-2.357071

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	H43	0.964553
O1	H45	0.980447
H2	O10	0.970204
H3	O12	0.962218
O4	H5	0.979997
O4	H8	0.985927
O6	H9	0.971052
O6	H7	0.975095
O10	H11	0.975779
O12	H13	0.989024
O14	H15	0.962500
O14	H16	0.992966
O17	H18	0.985392
O17	H19	0.990861
O20	H22	0.979739
O20	H21	0.978861
O23	H24	0.962971
O23	H25	0.989871
O26	H28	0.978868
O26	H27	0.976280
O29	H30	0.980128
O29	H31	0.975153
O32	H34	0.971020
O32	H33	0.962585
O35	H36	0.985544
O35	H37	0.963282
O38	H40	0.985562
O38	H39	0.962044
O41	H42	0.977110
O41	H44	0.976628

Solvation input


CPCM Dielectric	-0.10388824Eh
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	-1144.34634278	Eh
Nuclear Repulsion	1466.97593513	Eh
Electronic Energy	-2611.32227791	Eh
One Electron Energy	-4502.66282683	Eh
Two Electron Energy	1891.34054892	Eh
Potential Energy	-2281.39879013	Eh
Kinetic Energy	1137.05244735	Eh
Virial Ratio	2.00641474

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02729	0.18664	1.21393
y	-1.61619	-0.25126	-1.86746
z	-0.22216	-0.09979	-0.32195
μ [Debye]			5.72027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34634278	Eh
Dispersion correction	-0.02108246	Eh
Final Single Point Energy	-1144.21933017	Eh
CPCM Dielectric	-0.10388824	Eh
Nuclear Repulsion	1466.97593513	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF112_orca
O	3.194749	-1.199746	-1.646503
H	-1.966365	2.312099	1.134798
H	2.044734	0.540614	-4.272065
O	1.054317	0.524497	0.978103
H	1.976906	0.707904	0.703175
O	1.870575	2.605549	-1.903135
H	1.044596	2.629408	-1.385449
H	1.089515	0.151948	1.890255
H	2.527732	2.251724	-1.281931
O	-2.703267	2.087756	1.724663
H	-2.350175	1.381093	2.297461
O	1.739417	0.354365	-3.378781
H	1.748702	1.217944	-2.896791
O	-2.119840	0.956977	-1.952925
H	-2.593954	1.474994	-2.611165
H	-2.801836	0.667959	-1.291615
O	0.171885	-1.737246	-0.240899
H	0.509664	-0.883292	0.116405
H	-0.061527	-1.563640	-1.188098
O	-0.483294	2.434530	-0.252207
H	-1.035260	1.931184	-0.884777
H	0.002030	1.751435	0.255464
O	-2.187455	-1.789394	1.044744
H	-2.403240	-2.703813	1.255902
H	-1.330060	-1.817005	0.550824
O	-0.528969	-1.121418	-2.766118
H	0.259535	-0.631995	-3.069183
H	-1.166219	-0.413885	-2.539199
O	-3.805920	0.226010	-0.033234
H	-3.533919	0.923791	0.599038
H	-3.349795	-0.569523	0.298430
O	1.013733	-3.227279	2.067769
H	1.950375	-3.423386	1.963776
H	0.746169	-2.872580	1.204358
O	-1.782651	-0.151869	3.160947
H	-1.950907	-0.795859	2.434129
H	-2.376116	-0.413222	3.873272
O	3.501818	1.024958	-0.129744
H	4.308902	1.028170	0.393834
H	3.514431	0.190311	-0.653708
O	0.927700	-0.731310	3.384290
H	0.976237	-1.630293	3.004529
H	2.477174	-1.611452	-1.150573
H	-0.029932	-0.552369	3.453014
H	2.732394	-0.707204	-2.357071

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	H43	0.964553
O1	H45	0.980447
H2	O10	0.970204
H3	O12	0.962218
O4	H5	0.979997
O4	H8	0.985927
O6	H9	0.971052
O6	H7	0.975095
O10	H11	0.975779
O12	H13	0.989024
O14	H15	0.962500
O14	H16	0.992966
O17	H18	0.985392
O17	H19	0.990861
O20	H22	0.979739
O20	H21	0.978861
O23	H24	0.962971
O23	H25	0.989871
O26	H28	0.978868
O26	H27	0.976280
O29	H30	0.980128
O29	H31	0.975153
O32	H34	0.971020
O32	H33	0.962585
O35	H36	0.985544
O35	H37	0.963282
O38	H40	0.985562
O38	H39	0.962044
O41	H42	0.977110
O41	H44	0.976628

Solvation input


CPCM Dielectric	-0.10388710Eh
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	-1144.34638637	Eh
Nuclear Repulsion	1466.97593513	Eh
Electronic Energy	-2611.32232150	Eh
One Electron Energy	-4502.66533894	Eh
Two Electron Energy	1891.34301744	Eh
Potential Energy	-2281.40176380	Eh
Kinetic Energy	1137.05537743	Eh
Virial Ratio	2.00641218

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02729	0.18663	1.21393
y	-1.61619	-0.25114	-1.86733
z	-0.22216	-0.09984	-0.32199
μ [Debye]			5.72001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34638637	Eh
Dispersion correction	-0.02108246	Eh
Final Single Point Energy	-1144.21937377	Eh
CPCM Dielectric	-0.1038871	Eh
Nuclear Repulsion	1466.97593513	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF112_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496721
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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