/15H2O/15-agua/water CONF20

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF20_orca
O	-1.317945	-0.345098	-1.084790
H	-2.631249	-0.270507	0.092357
H	0.172046	2.631392	2.186123
O	3.892990	-2.600099	-0.897669
H	3.807307	-3.554096	-0.805966
O	-1.057564	3.458353	-0.588705
H	-0.288935	3.307205	-0.015223
H	3.259555	-2.367255	-1.609072
H	-1.802467	3.119185	-0.057162
O	-3.184007	-0.210070	0.899999
H	-2.581015	-0.558046	1.588329
O	0.845362	2.686427	1.466167
H	1.613087	3.121272	1.849828
O	-0.880641	1.810193	-2.714321
H	-0.942781	2.457643	-1.970254
H	-1.514687	2.103630	-3.375982
O	1.041402	0.312822	0.200692
H	1.044618	1.131069	0.742680
H	1.588191	-0.366208	0.661921
O	2.440261	-1.723185	1.301263
H	2.990988	-2.015835	0.545568
H	1.663264	-2.314532	1.275422
O	-2.939417	2.411431	1.211155
H	-3.086464	1.434481	1.099701
H	-3.810706	2.799529	1.338707
O	-1.156892	-1.119613	2.572865
H	-0.576573	-0.370542	2.396935
H	-0.780873	-1.841348	2.031066
O	2.009696	-1.914113	-2.756057
H	2.209924	-2.109152	-3.676966
H	1.919608	-0.928955	-2.699612
O	-0.367015	-2.860919	-1.614289
H	0.484298	-2.635030	-2.034712
H	-0.813338	-1.992659	-1.540244
O	1.803610	0.729610	-2.371277
H	1.618580	0.635694	-1.409827
H	0.973051	1.086413	-2.721326
O	0.059366	-3.103942	1.028362
H	-0.089825	-3.070165	0.049653
H	-0.031333	-4.027754	1.281376
O	-1.152323	2.518083	3.262632
H	-1.134009	1.623937	3.617731
H	-1.288436	0.360397	-1.765815
H	-1.868971	2.501367	2.590298
H	-0.533755	-0.152918	-0.527256

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	0.981014
O1	H45	0.981189
H2	O10	0.980551
H3	O12	0.987279
O4	H5	0.962217
O4	H8	0.980587
O6	H7	0.970834
O6	H9	0.975937
O10	H11	0.979022
O12	H13	0.962127
O14	H15	0.988276
O14	H16	0.962245
O17	H19	0.986302
O17	H18	0.981473
O20	H21	0.979806
O20	H22	0.976772
O23	H24	0.994221
O23	H25	0.962307
O26	H27	0.963758
O26	H28	0.977670
O29	H30	0.962395
O29	H31	0.990877
O32	H34	0.979062
O32	H33	0.975969
O35	H36	0.983587
O35	H37	0.969366
O38	H39	0.990591
O38	H40	0.962118
O41	H42	0.962251
O41	H44	0.982800

Solvation input


CPCM Dielectric	-0.10153763Eh
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	-1144.34050524	Eh
Nuclear Repulsion	1453.38380961	Eh
Electronic Energy	-2597.72431485	Eh
One Electron Energy	-4476.60376266	Eh
Two Electron Energy	1878.87944781	Eh
Potential Energy	-2281.43439540	Eh
Kinetic Energy	1137.09389016	Eh
Virial Ratio	2.00637293

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42006	-0.10333	-0.52339
y	-0.30094	0.26454	-0.03640
z	-0.57747	-0.00321	-0.58068
μ [Debye]			1.98919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34050524	Eh
Dispersion correction	-0.02064728	Eh
Final Single Point Energy	-1144.21699034	Eh
CPCM Dielectric	-0.10153763	Eh
Nuclear Repulsion	1453.38380961	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF20_orca
O	-1.317832	-0.343804	-1.085836
H	-2.630321	-0.270387	0.090489
H	0.172100	2.630114	2.185728
O	3.893953	-2.597003	-0.894886
H	3.810938	-3.551152	-0.804759
O	-1.056577	3.457707	-0.587396
H	-0.288328	3.305474	-0.013631
H	3.261113	-2.364644	-1.607133
H	-1.802069	3.118911	-0.056277
O	-3.181516	-0.208243	0.899150
H	-2.577648	-0.557230	1.586388
O	0.844989	2.686251	1.465091
H	1.612361	3.122443	1.847679
O	-0.882147	1.811651	-2.714417
H	-0.947021	2.457015	-1.968712
H	-1.517719	2.103974	-3.374574
O	1.040556	0.312925	0.199836
H	1.043609	1.130802	0.742631
H	1.587780	-0.366749	0.660181
O	2.437473	-1.723216	1.301698
H	2.989258	-2.015958	0.546591
H	1.661652	-2.316714	1.277133
O	-2.938696	2.412251	1.211978
H	-3.085600	1.434618	1.103853
H	-3.809956	2.800481	1.339695
O	-1.153909	-1.117993	2.573225
H	-0.575626	-0.370545	2.389711
H	-0.781216	-1.842661	2.033023
O	2.011168	-1.915692	-2.754633
H	2.211455	-2.111241	-3.675414
H	1.920268	-0.930490	-2.698751
O	-0.367633	-2.859527	-1.613945
H	0.483517	-2.634245	-2.035573
H	-0.814125	-1.991249	-1.540011
O	1.802726	0.727483	-2.371616
H	1.618207	0.634460	-1.410016
H	0.972309	1.084372	-2.721769
O	0.056919	-3.105556	1.028346
H	-0.088607	-3.070122	0.048857
H	-0.034080	-4.029724	1.279652
O	-1.151824	2.517073	3.262778
H	-1.133404	1.621301	3.614301
H	-1.288702	0.361931	-1.766591
H	-1.868550	2.503019	2.590379
H	-0.533266	-0.151971	-0.528096

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	0.980988
O1	H45	0.981538
H2	O10	0.980617
H3	O12	0.987547
O4	H5	0.961985
O4	H8	0.980700
O6	H7	0.970870
O6	H9	0.976027
O10	H11	0.979155
O12	H13	0.962027
O14	H15	0.988321
O14	H16	0.961879
O17	H19	0.986574
O17	H18	0.981610
O20	H21	0.979975
O20	H22	0.977109
O23	H24	0.994504
O23	H25	0.962356
O26	H27	0.962687
O26	H28	0.977682
O29	H30	0.962389
O29	H31	0.990963
O32	H34	0.979147
O32	H33	0.976206
O35	H36	0.983552
O35	H37	0.969314
O38	H39	0.990874
O38	H40	0.962041
O41	H42	0.962453
O41	H44	0.982860

Solvation input


CPCM Dielectric	-0.10147191Eh
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	-1144.34058780	Eh
Nuclear Repulsion	1453.62674883	Eh
Electronic Energy	-2597.96733662	Eh
One Electron Energy	-4477.08676259	Eh
Two Electron Energy	1879.11942597	Eh
Potential Energy	-2281.43506606	Eh
Kinetic Energy	1137.09447827	Eh
Virial Ratio	2.00637248

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42198	-0.10149	-0.52348
y	-0.31195	0.26371	-0.04825
z	-0.58578	-0.00367	-0.58945
μ [Debye]			2.00755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3405878	Eh
Dispersion correction	-0.02065657	Eh
Final Single Point Energy	-1144.21700573	Eh
CPCM Dielectric	-0.10147191	Eh
Nuclear Repulsion	1453.62674883	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF20_orca
O	-1.317832	-0.343804	-1.085836
H	-2.630321	-0.270387	0.090489
H	0.172100	2.630114	2.185728
O	3.893953	-2.597003	-0.894886
H	3.810938	-3.551152	-0.804759
O	-1.056577	3.457707	-0.587396
H	-0.288328	3.305474	-0.013631
H	3.261113	-2.364644	-1.607133
H	-1.802069	3.118911	-0.056277
O	-3.181516	-0.208243	0.899150
H	-2.577648	-0.557230	1.586388
O	0.844989	2.686251	1.465091
H	1.612361	3.122443	1.847679
O	-0.882147	1.811651	-2.714417
H	-0.947021	2.457015	-1.968712
H	-1.517719	2.103974	-3.374574
O	1.040556	0.312925	0.199836
H	1.043609	1.130802	0.742631
H	1.587780	-0.366749	0.660181
O	2.437473	-1.723216	1.301698
H	2.989258	-2.015958	0.546591
H	1.661652	-2.316714	1.277133
O	-2.938696	2.412251	1.211978
H	-3.085600	1.434618	1.103853
H	-3.809956	2.800481	1.339695
O	-1.153909	-1.117993	2.573225
H	-0.575626	-0.370545	2.389711
H	-0.781216	-1.842661	2.033023
O	2.011168	-1.915692	-2.754633
H	2.211455	-2.111241	-3.675414
H	1.920268	-0.930490	-2.698751
O	-0.367633	-2.859527	-1.613945
H	0.483517	-2.634245	-2.035573
H	-0.814125	-1.991249	-1.540011
O	1.802726	0.727483	-2.371616
H	1.618207	0.634460	-1.410016
H	0.972309	1.084372	-2.721769
O	0.056919	-3.105556	1.028346
H	-0.088607	-3.070122	0.048857
H	-0.034080	-4.029724	1.279652
O	-1.151824	2.517073	3.262778
H	-1.133404	1.621301	3.614301
H	-1.288702	0.361931	-1.766591
H	-1.868550	2.503019	2.590379
H	-0.533266	-0.151971	-0.528096

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	0.980988
O1	H45	0.981538
H2	O10	0.980617
H3	O12	0.987547
O4	H5	0.961985
O4	H8	0.980700
O6	H7	0.970870
O6	H9	0.976027
O10	H11	0.979155
O12	H13	0.962027
O14	H15	0.988321
O14	H16	0.961879
O17	H19	0.986574
O17	H18	0.981610
O20	H21	0.979975
O20	H22	0.977109
O23	H24	0.994504
O23	H25	0.962356
O26	H27	0.962687
O26	H28	0.977682
O29	H30	0.962389
O29	H31	0.990963
O32	H34	0.979147
O32	H33	0.976206
O35	H36	0.983552
O35	H37	0.969314
O38	H39	0.990874
O38	H40	0.962041
O41	H42	0.962453
O41	H44	0.982860

Solvation input


CPCM Dielectric	-0.10148478Eh
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	-1144.34058986	Eh
Nuclear Repulsion	1453.62674883	Eh
Electronic Energy	-2597.96733869	Eh
One Electron Energy	-4477.08619273	Eh
Two Electron Energy	1879.11885404	Eh
Potential Energy	-2281.43435318	Eh
Kinetic Energy	1137.09376332	Eh
Virial Ratio	2.00637311

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42198	-0.10083	-0.52281
y	-0.31195	0.26402	-0.04794
z	-0.58578	-0.00373	-0.58952
μ [Debye]			2.00651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34058986	Eh
Dispersion correction	-0.02065657	Eh
Final Single Point Energy	-1144.21700779	Eh
CPCM Dielectric	-0.10148478	Eh
Nuclear Repulsion	1453.62674883	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496759
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 )

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