/15H2O/14H2OH3O/water CONF51

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF51_orca
O	-0.370863	-0.998076	1.015069
H	-1.219170	2.813814	-0.717604
H	-2.002585	-0.880849	0.461710
O	2.682482	-2.291499	-1.335537
H	3.472124	-2.839224	-1.290905
O	3.243476	0.326666	-0.303601
H	3.816281	0.915164	-0.805373
H	2.932970	-1.448690	-0.919965
H	3.093362	0.774834	0.561723
O	-0.341129	3.056337	-1.083896
H	-0.503922	3.376317	-1.977167
O	-2.840087	-0.696337	-0.026774
H	-2.860829	0.280317	-0.075615
O	2.581816	1.599582	1.987749
H	2.059801	2.402550	1.738629
H	-2.101480	-4.524188	-0.770502
O	-2.267907	-1.879780	-2.173140
H	-2.534320	-1.348202	-1.320753
H	-1.415348	-1.444961	-2.570973
O	0.323793	0.404946	3.247328
H	1.170227	0.788490	2.956175
H	0.082627	-0.201635	2.515906
O	-1.474424	-4.169185	-1.409876
H	-0.670848	-3.945336	-0.883762
H	-1.992418	-2.822640	-1.869170
O	-1.249368	2.457780	2.533913
H	-0.724773	1.681115	2.857342
H	-1.710540	2.807442	3.302934
O	0.651159	-3.351652	0.040337
H	1.015665	-3.972203	0.679870
H	1.425240	-3.001514	-0.468029
O	-0.155407	-0.865716	-3.098397
H	0.175622	-0.296459	-2.352025
H	0.479153	-1.590410	-3.149184
O	-2.571964	2.092987	0.174421
H	-3.363671	2.641161	0.178928
H	-2.184835	2.187223	1.074575
O	0.996943	3.705389	1.402392
H	0.209642	3.403577	1.894585
H	0.722551	3.619054	0.476490
O	0.623663	0.536307	-1.015598
H	0.340207	1.478056	-1.061785
H	-0.009826	-1.878820	0.777692
H	1.592332	0.530692	-0.853306
H	-0.002705	-0.391174	0.333663
H	3.307363	1.922505	2.531878

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	H43	0.981023
O1	H45	0.983964
H2	O10	0.981806
H3	O12	0.986950
O4	H8	0.972508
O4	H5	0.962044
O6	H7	0.962398
O6	H9	0.985989
O10	H11	0.962716
O12	H13	0.978094
O14	H15	0.989605
O14	H46	0.962691
H16	O23	0.963341
O17	H18	1.039286
O17	H25	1.028240
O17	H19	1.036434
O20	H22	0.980347
O20	H21	0.973821
O23	H24	0.986224
O26	H27	0.991471
O26	H28	0.962464
O29	H30	0.962783
O29	H31	0.990068
O32	H33	0.995342
O32	H34	0.964586
O35	H36	0.962972
O35	H37	0.984391
O38	H40	0.969556
O38	H39	0.976313
O41	H42	0.984567
O41	H44	0.982186

Solvation input


CPCM Dielectric	-0.15598935Eh
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	-1144.80179510	Eh
Nuclear Repulsion	1478.89783060	Eh
Electronic Energy	-2623.69962571	Eh
One Electron Energy	-4508.61836230	Eh
Two Electron Energy	1884.91873659	Eh
Potential Energy	-2282.22466128	Eh
Kinetic Energy	1137.42286618	Eh
Virial Ratio	2.00648741

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.44196	-0.60191	1.84006
y	0.98295	-0.93998	0.04296
z	1.11971	-1.10483	0.01488
μ [Debye]			4.67848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.8017951	Eh
Dispersion correction	-0.02099439	Eh
Final Single Point Energy	-1144.67549244	Eh
CPCM Dielectric	-0.15598935	Eh
Nuclear Repulsion	1478.8978306	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF51_orca
O	-0.371628	-0.998007	1.014952
H	-1.218938	2.812357	-0.717002
H	-2.003331	-0.883499	0.459388
O	2.683546	-2.290824	-1.338858
H	3.471401	-2.839476	-1.273167
O	3.241913	0.325892	-0.301506
H	3.815066	0.912310	-0.805234
H	2.928141	-1.446271	-0.923445
H	3.092451	0.775716	0.562848
O	-0.340059	3.054894	-1.081322
H	-0.501272	3.379549	-1.973068
O	-2.842168	-0.697264	-0.025884
H	-2.860621	0.279686	-0.072402
O	2.582897	1.601703	1.987501
H	2.058436	2.403029	1.737467
H	-2.101124	-4.527267	-0.773043
O	-2.270045	-1.879517	-2.172383
H	-2.528944	-1.344783	-1.319025
H	-1.417146	-1.448616	-2.574521
O	0.323379	0.405996	3.245651
H	1.170251	0.788704	2.954579
H	0.085270	-0.201491	2.513823
O	-1.474005	-4.169035	-1.411129
H	-0.671484	-3.945297	-0.883110
H	-1.993591	-2.821594	-1.867019
O	-1.249221	2.458106	2.534119
H	-0.721690	1.683007	2.856590
H	-1.711424	2.804939	3.303535
O	0.650478	-3.350935	0.040126
H	1.017298	-3.973576	0.676598
H	1.422550	-2.998549	-0.470681
O	-0.156449	-0.863528	-3.098251
H	0.184456	-0.304448	-2.348813
H	0.474286	-1.590233	-3.162006
O	-2.570695	2.093085	0.175910
H	-3.362522	2.641093	0.177684
H	-2.185680	2.189213	1.076525
O	0.997216	3.705423	1.401904
H	0.209612	3.406361	1.895029
H	0.720332	3.617625	0.476952
O	0.623974	0.535248	-1.014173
H	0.339488	1.476666	-1.063288
H	-0.008852	-1.878452	0.778629
H	1.592600	0.531767	-0.851691
H	-0.002924	-0.393001	0.331965
H	3.308860	1.927043	2.529714

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	H43	0.981141
O1	H45	0.984097
H2	O10	0.981826
H3	O12	0.986823
O4	H8	0.972453
O4	H5	0.962315
O6	H7	0.962358
O6	H9	0.985793
O10	H11	0.962601
O12	H13	0.978231
O14	H15	0.989798
O14	H46	0.962737
H16	O23	0.963723
O17	H18	1.039802
O17	H25	1.028194
O17	H19	1.036739
O20	H22	0.980463
O20	H21	0.973848
O23	H24	0.986358
O26	H27	0.991491
O26	H28	0.962250
O29	H30	0.962983
O29	H31	0.990553
O32	H33	0.995211
O32	H34	0.964361
O35	H36	0.962967
O35	H37	0.984167
O38	H40	0.969489
O38	H39	0.976182
O41	H42	0.984689
O41	H44	0.982165

Solvation input


CPCM Dielectric	-0.15621173Eh
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	-1144.80185323	Eh
Nuclear Repulsion	1479.00387219	Eh
Electronic Energy	-2623.80572542	Eh
One Electron Energy	-4508.82475321	Eh
Two Electron Energy	1885.01902779	Eh
Potential Energy	-2282.22634112	Eh
Kinetic Energy	1137.42448789	Eh
Virial Ratio	2.00648603

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.44972	-0.60612	1.84360
y	0.97408	-0.93778	0.03630
z	1.11403	-1.10382	0.01020
μ [Debye]			4.68704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80185323	Eh
Dispersion correction	-0.02099932	Eh
Final Single Point Energy	-1144.67550576	Eh
CPCM Dielectric	-0.15621173	Eh
Nuclear Repulsion	1479.00387219	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF51_orca
O	-0.371628	-0.998007	1.014952
H	-1.218938	2.812357	-0.717002
H	-2.003331	-0.883499	0.459388
O	2.683546	-2.290824	-1.338858
H	3.471401	-2.839476	-1.273167
O	3.241913	0.325892	-0.301506
H	3.815066	0.912310	-0.805234
H	2.928141	-1.446271	-0.923445
H	3.092451	0.775716	0.562848
O	-0.340059	3.054894	-1.081322
H	-0.501272	3.379549	-1.973068
O	-2.842168	-0.697264	-0.025884
H	-2.860621	0.279686	-0.072402
O	2.582897	1.601703	1.987501
H	2.058436	2.403029	1.737467
H	-2.101124	-4.527267	-0.773043
O	-2.270045	-1.879517	-2.172383
H	-2.528944	-1.344783	-1.319025
H	-1.417146	-1.448616	-2.574521
O	0.323379	0.405996	3.245651
H	1.170251	0.788704	2.954579
H	0.085270	-0.201491	2.513823
O	-1.474005	-4.169035	-1.411129
H	-0.671484	-3.945297	-0.883110
H	-1.993591	-2.821594	-1.867019
O	-1.249221	2.458106	2.534119
H	-0.721690	1.683007	2.856590
H	-1.711424	2.804939	3.303535
O	0.650478	-3.350935	0.040126
H	1.017298	-3.973576	0.676598
H	1.422550	-2.998549	-0.470681
O	-0.156449	-0.863528	-3.098251
H	0.184456	-0.304448	-2.348813
H	0.474286	-1.590233	-3.162006
O	-2.570695	2.093085	0.175910
H	-3.362522	2.641093	0.177684
H	-2.185680	2.189213	1.076525
O	0.997216	3.705423	1.401904
H	0.209612	3.406361	1.895029
H	0.720332	3.617625	0.476952
O	0.623974	0.535248	-1.014173
H	0.339488	1.476666	-1.063288
H	-0.008852	-1.878452	0.778629
H	1.592600	0.531767	-0.851691
H	-0.002924	-0.393001	0.331965
H	3.308860	1.927043	2.529714

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	H43	0.981141
O1	H45	0.984097
H2	O10	0.981826
H3	O12	0.986823
O4	H8	0.972453
O4	H5	0.962315
O6	H7	0.962358
O6	H9	0.985793
O10	H11	0.962601
O12	H13	0.978231
O14	H15	0.989798
O14	H46	0.962737
H16	O23	0.963723
O17	H18	1.039802
O17	H25	1.028194
O17	H19	1.036739
O20	H22	0.980463
O20	H21	0.973848
O23	H24	0.986358
O26	H27	0.991491
O26	H28	0.962250
O29	H30	0.962983
O29	H31	0.990553
O32	H33	0.995211
O32	H34	0.964361
O35	H36	0.962967
O35	H37	0.984167
O38	H40	0.969489
O38	H39	0.976182
O41	H42	0.984689
O41	H44	0.982165

Solvation input


CPCM Dielectric	-0.15621046Eh
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	-1144.80182796	Eh
Nuclear Repulsion	1479.00387219	Eh
Electronic Energy	-2623.80570015	Eh
One Electron Energy	-4508.82326187	Eh
Two Electron Energy	1885.01756172	Eh
Potential Energy	-2282.22470939	Eh
Kinetic Energy	1137.42288144	Eh
Virial Ratio	2.00648743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.44972	-0.60631	1.84341
y	0.97408	-0.93773	0.03634
z	1.11403	-1.10389	0.01014
μ [Debye]			4.68655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80182796	Eh
Dispersion correction	-0.02099932	Eh
Final Single Point Energy	-1144.6754805	Eh
CPCM Dielectric	-0.15621046	Eh
Nuclear Repulsion	1479.00387219	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF51_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497049
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 )

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