/15H2O/14H2O/water CONF391

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF391_orca
O	-3.376670	-1.067865	-0.570915
H	0.486502	-2.536533	1.617517
H	2.034403	1.216397	-1.175284
O	-2.980256	-2.203777	1.871402
H	-3.342483	-3.089567	1.771154
O	1.335962	1.936036	2.535793
H	0.920635	1.980765	3.402601
H	-2.013356	-2.318222	1.747208
H	0.756746	1.343161	2.004806
O	-0.350852	-2.283537	1.165646
H	-0.276996	-1.308343	1.050280
O	2.144256	0.271244	-0.919866
H	1.654486	-0.234027	-1.598186
O	-0.050003	0.379050	0.822531
H	0.683212	0.348715	0.173175
H	-0.810814	0.805522	0.353666
O	0.417261	-0.905740	-2.744528
H	0.690486	-1.317969	-3.569982
H	-0.179727	-1.558857	-2.291248
O	3.226837	-0.342061	1.616318
H	2.920300	-0.197112	0.702995
H	2.774036	0.349221	2.117468
O	0.476030	3.894835	0.710912
H	0.824719	3.310699	1.411226
H	-0.431421	3.595998	0.593878
O	-0.671138	1.574222	-2.853299
H	-1.061494	1.752314	-3.714420
H	-0.313101	0.659018	-2.902037
O	2.060334	-2.715901	2.348892
H	2.512045	-3.378301	1.817349
H	2.486855	-1.866382	2.097123
O	-1.163147	-2.608060	-1.462759
H	-1.994961	-2.120676	-1.322190
H	-0.769228	-2.628106	-0.566955
O	-2.144641	1.415819	-0.515231
H	-2.667576	0.591544	-0.564052
H	-1.724061	1.501080	-1.393197
O	1.560729	2.836866	-1.633391
H	0.780878	2.545643	-2.137815
H	-4.286169	-1.205471	-0.853152
H	1.193895	3.212104	-0.806976
H	-3.316145	-1.451245	0.335546

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	H40	0.962175
O1	H42	0.986060
H2	O10	0.984559
H3	O12	0.985201
O4	H8	0.981538
O4	H5	0.962228
O6	H7	0.962213
O6	H9	0.984347
O10	H11	0.984768
O12	H13	0.977390
O14	H16	0.990225
O14	H15	0.979892
O17	H18	0.962268
O17	H19	0.994193
O20	H22	0.966463
O20	H21	0.974235
O23	H24	0.976339
O23	H25	0.962532
O26	H27	0.962094
O26	H28	0.983953
O29	H31	0.983357
O29	H30	0.961954
O32	H34	0.978795
O32	H33	0.974278
O35	H36	0.977381
O35	H37	0.977231
O38	H41	0.978945
O38	H39	0.973356

Solvation input


CPCM Dielectric	-0.09920435Eh
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	-1068.04946772	Eh
Nuclear Repulsion	1291.34178435	Eh
Electronic Energy	-2359.39125207	Eh
One Electron Energy	-4047.69882822	Eh
Two Electron Energy	1688.30757615	Eh
Potential Energy	-2129.32365138	Eh
Kinetic Energy	1061.27418365	Eh
Virial Ratio	2.00638410

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86144	-0.29747	-3.15891
y	-1.96511	-0.16308	-2.12820
z	-2.03305	-0.19654	-2.22959
μ [Debye]			11.21823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04946772	Eh
Dispersion correction	-0.01893417	Eh
Final Single Point Energy	-1067.93373557	Eh
CPCM Dielectric	-0.09920435	Eh
Nuclear Repulsion	1291.34178435	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF391_orca
O	-3.376160	-1.069174	-0.571077
H	0.487967	-2.538329	1.614060
H	2.035802	1.215674	-1.176510
O	-2.980401	-2.204632	1.870706
H	-3.341432	-3.090965	1.770841
O	1.336656	1.936014	2.536033
H	0.918809	1.986457	3.401370
H	-2.013124	-2.317942	1.747941
H	0.757207	1.342376	2.006144
O	-0.350948	-2.282767	1.166264
H	-0.276892	-1.307142	1.055007
O	2.143076	0.270823	-0.918790
H	1.653424	-0.234809	-1.596889
O	-0.050123	0.379820	0.823331
H	0.681893	0.349111	0.172627
H	-0.812200	0.805215	0.355441
O	0.416512	-0.905633	-2.744145
H	0.692416	-1.316834	-3.569263
H	-0.179594	-1.560491	-2.292080
O	3.226657	-0.343135	1.615982
H	2.918968	-0.197312	0.703160
H	2.775265	0.348378	2.118116
O	0.479779	3.893472	0.709741
H	0.822796	3.308233	1.411998
H	-0.430483	3.602698	0.593104
O	-0.670097	1.574466	-2.852976
H	-1.062337	1.752294	-3.713323
H	-0.319710	0.656205	-2.899454
O	2.060653	-2.717954	2.348088
H	2.512674	-3.375745	1.810872
H	2.484688	-1.865552	2.101256
O	-1.162624	-2.609055	-1.462075
H	-1.993751	-2.119341	-1.324645
H	-0.770434	-2.627042	-0.565442
O	-2.145263	1.414910	-0.514593
H	-2.665731	0.589353	-0.567847
H	-1.723233	1.505087	-1.391572
O	1.561588	2.835400	-1.634438
H	0.779958	2.544963	-2.136467
H	-4.285571	-1.204623	-0.854706
H	1.197195	3.214411	-0.808536
H	-3.317494	-1.454371	0.334729

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	H40	0.962196
O1	H42	0.986054
H2	O10	0.984689
H3	O12	0.985226
O4	H8	0.981598
O4	H5	0.962238
O6	H7	0.962262
O6	H9	0.984352
O10	H11	0.984737
O12	H13	0.977364
O14	H16	0.990274
O14	H15	0.979901
O17	H18	0.962304
O17	H19	0.994256
O20	H22	0.966480
O20	H21	0.974259
O23	H24	0.976386
O23	H25	0.962668
O26	H27	0.962118
O26	H28	0.983938
O29	H30	0.962088
O29	H31	0.983525
O32	H34	0.978819
O32	H33	0.974412
O35	H36	0.977378
O35	H37	0.977412
O38	H41	0.979053
O38	H39	0.973310

Solvation input


CPCM Dielectric	-0.09915166Eh
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	-1068.04950777	Eh
Nuclear Repulsion	1291.38852638	Eh
Electronic Energy	-2359.43803414	Eh
One Electron Energy	-4047.80575783	Eh
Two Electron Energy	1688.36772369	Eh
Potential Energy	-2129.32215340	Eh
Kinetic Energy	1061.27264564	Eh
Virial Ratio	2.00638560

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.87292	-0.29698	-3.16990
y	-1.94369	-0.16365	-2.10734
z	-2.03443	-0.19526	-2.22970
μ [Debye]			11.21296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04950777	Eh
Dispersion correction	-0.01893338	Eh
Final Single Point Energy	-1067.93374961	Eh
CPCM Dielectric	-0.09915166	Eh
Nuclear Repulsion	1291.38852638	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF391_orca
O	-3.376160	-1.069174	-0.571077
H	0.487967	-2.538329	1.614060
H	2.035802	1.215674	-1.176510
O	-2.980401	-2.204632	1.870706
H	-3.341432	-3.090965	1.770841
O	1.336656	1.936014	2.536033
H	0.918809	1.986457	3.401370
H	-2.013124	-2.317942	1.747941
H	0.757207	1.342376	2.006144
O	-0.350948	-2.282767	1.166264
H	-0.276892	-1.307142	1.055007
O	2.143076	0.270823	-0.918790
H	1.653424	-0.234809	-1.596889
O	-0.050123	0.379820	0.823331
H	0.681893	0.349111	0.172627
H	-0.812200	0.805215	0.355441
O	0.416512	-0.905633	-2.744145
H	0.692416	-1.316834	-3.569263
H	-0.179594	-1.560491	-2.292080
O	3.226657	-0.343135	1.615982
H	2.918968	-0.197312	0.703160
H	2.775265	0.348378	2.118116
O	0.479779	3.893472	0.709741
H	0.822796	3.308233	1.411998
H	-0.430483	3.602698	0.593104
O	-0.670097	1.574466	-2.852976
H	-1.062337	1.752294	-3.713323
H	-0.319710	0.656205	-2.899454
O	2.060653	-2.717954	2.348088
H	2.512674	-3.375745	1.810872
H	2.484688	-1.865552	2.101256
O	-1.162624	-2.609055	-1.462075
H	-1.993751	-2.119341	-1.324645
H	-0.770434	-2.627042	-0.565442
O	-2.145263	1.414910	-0.514593
H	-2.665731	0.589353	-0.567847
H	-1.723233	1.505087	-1.391572
O	1.561588	2.835400	-1.634438
H	0.779958	2.544963	-2.136467
H	-4.285571	-1.204623	-0.854706
H	1.197195	3.214411	-0.808536
H	-3.317494	-1.454371	0.334729

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	H40	0.962196
O1	H42	0.986054
H2	O10	0.984689
H3	O12	0.985226
O4	H8	0.981598
O4	H5	0.962238
O6	H7	0.962262
O6	H9	0.984352
O10	H11	0.984737
O12	H13	0.977364
O14	H16	0.990274
O14	H15	0.979901
O17	H18	0.962304
O17	H19	0.994256
O20	H22	0.966480
O20	H21	0.974259
O23	H24	0.976386
O23	H25	0.962668
O26	H27	0.962118
O26	H28	0.983938
O29	H30	0.962088
O29	H31	0.983525
O32	H34	0.978819
O32	H33	0.974412
O35	H36	0.977378
O35	H37	0.977412
O38	H41	0.979053
O38	H39	0.973310

Solvation input


CPCM Dielectric	-0.09915166Eh
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	-1068.04951251	Eh
Nuclear Repulsion	1291.38852638	Eh
Electronic Energy	-2359.43803889	Eh
One Electron Energy	-4047.80602279	Eh
Two Electron Energy	1688.36798390	Eh
Potential Energy	-2129.32247868	Eh
Kinetic Energy	1061.27296616	Eh
Virial Ratio	2.00638530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.87292	-0.29695	-3.16987
y	-1.94369	-0.16369	-2.10738
z	-2.03443	-0.19520	-2.22963
μ [Debye]			11.21287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04951251	Eh
Dispersion correction	-0.01893338	Eh
Final Single Point Energy	-1067.93375436	Eh
CPCM Dielectric	-0.09915166	Eh
Nuclear Repulsion	1291.38852638	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF391_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496963
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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