/15H2O/14H2O/water CONF81

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF81_orca
O	-2.214366	0.596436	-0.334927
H	3.556099	-2.523877	1.712583
H	0.164825	0.758058	-2.931715
O	0.332381	-3.443814	1.661471
H	-0.044997	-3.162738	2.500097
O	-0.604212	-1.638615	-0.168064
H	0.255120	-1.221761	-0.393243
H	1.230983	-3.047940	1.652636
H	-0.375418	-2.332346	0.491502
O	2.713522	-2.131028	1.464971
H	2.613273	-1.313922	2.020311
O	0.613219	-0.020390	-3.316751
H	1.170819	-0.336726	-2.589321
O	2.293094	0.133208	2.817032
H	2.378444	0.766679	2.079308
H	1.324230	0.061008	2.952648
O	-1.422126	-1.861791	-2.853941
H	-0.737128	-1.224695	-3.146439
H	-1.206395	-1.978613	-1.909760
O	2.368924	1.744345	0.540428
H	3.188420	2.174054	0.276640
H	1.653268	2.422709	0.426237
O	0.376502	3.469682	0.180138
H	-0.268550	3.146622	0.835518
H	0.042034	3.105569	-0.662887
O	-0.444705	-0.135042	2.990256
H	-0.529057	-0.733604	2.240562
H	-0.819143	0.706972	2.662861
O	-0.665385	2.075025	-1.991403
H	-1.278383	2.565178	-2.550384
H	-1.236957	1.537432	-1.390231
O	-3.640909	-0.350953	-2.427569
H	-4.307539	-0.967626	-2.109012
H	-2.866595	-0.918567	-2.659045
O	1.904235	-0.614817	-0.783737
H	2.036630	0.263475	-0.367820
H	2.341668	-1.237075	-0.176014
O	-1.511117	2.147504	1.817826
H	-1.925027	1.668304	1.072002
H	-2.867980	0.309746	-1.016156
H	-2.232298	2.593888	2.272960
H	-1.679729	-0.204948	-0.159118

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	0.986649
O1	H42	0.979266
H2	O10	0.962070
H3	O12	0.977390
O4	H5	0.961619
O4	H8	0.981978
O6	H9	0.984193
O6	H7	0.981287
O10	H11	0.993033
O12	H13	0.969608
O14	H16	0.980970
O14	H15	0.976118
O17	H19	0.975533
O17	H18	0.980137
O20	H21	0.962189
O20	H22	0.992663
O23	H25	0.977312
O23	H24	0.974671
O26	H28	0.977946
O26	H27	0.963033
O29	H30	0.963575
O29	H31	0.988488
O32	H34	0.987587
O32	H33	0.962372
O35	H37	0.973591
O35	H36	0.980771
O38	H41	0.962553
O38	H39	0.978370

Solvation input


CPCM Dielectric	-0.09845772Eh
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	-1068.05229215	Eh
Nuclear Repulsion	1299.19502311	Eh
Electronic Energy	-2367.24731526	Eh
One Electron Energy	-4062.46337529	Eh
Two Electron Energy	1695.21606003	Eh
Potential Energy	-2129.30812799	Eh
Kinetic Energy	1061.25583584	Eh
Virial Ratio	2.00640416

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51398	-0.04940	-0.56338
y	0.77889	0.37043	1.14931
z	1.61749	0.34101	1.95851
μ [Debye]			5.94697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05229215	Eh
Dispersion correction	-0.01918636	Eh
Final Single Point Energy	-1067.93426322	Eh
CPCM Dielectric	-0.09845772	Eh
Nuclear Repulsion	1299.19502311	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF81_orca
O	-2.213079	0.596841	-0.333696
H	3.555131	-2.524749	1.712359
H	0.164522	0.757811	-2.936321
O	0.330055	-3.443294	1.664821
H	-0.047202	-3.162461	2.504200
O	-0.602159	-1.636797	-0.169035
H	0.257279	-1.221450	-0.396130
H	1.228364	-3.047097	1.655880
H	-0.374006	-2.325797	0.495107
O	2.712843	-2.131483	1.464378
H	2.611410	-1.317203	2.022989
O	0.612994	-0.020090	-3.321684
H	1.169865	-0.337167	-2.594474
O	2.294465	0.133446	2.817300
H	2.377497	0.767092	2.079359
H	1.325850	0.060401	2.954756
O	-1.422805	-1.859610	-2.857537
H	-0.737264	-1.223483	-3.150430
H	-1.204330	-1.979551	-1.915077
O	2.367756	1.744122	0.539560
H	3.187489	2.174420	0.277417
H	1.652327	2.422667	0.425999
O	0.374784	3.470987	0.181485
H	-0.271716	3.148000	0.835394
H	0.040368	3.107410	-0.661806
O	-0.442581	-0.132092	2.995645
H	-0.531777	-0.741904	2.255460
H	-0.820739	0.704060	2.658451
O	-0.663583	2.075584	-1.990983
H	-1.277255	2.565512	-2.548435
H	-1.234413	1.532770	-1.394369
O	-3.643409	-0.350774	-2.424329
H	-4.305465	-0.970212	-2.102621
H	-2.869574	-0.915397	-2.662130
O	1.907806	-0.616327	-0.786143
H	2.043521	0.262448	-0.372413
H	2.346682	-1.237209	-0.178077
O	-1.512740	2.147418	1.816982
H	-1.926627	1.668538	1.071246
H	-2.867123	0.312624	-1.015489
H	-2.234677	2.592336	2.272428
H	-1.678787	-0.205332	-0.159607

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	0.986608
O1	H42	0.979416
H2	O10	0.962082
H3	O12	0.977119
O4	H5	0.962158
O4	H8	0.981841
O6	H9	0.983798
O6	H7	0.981182
O10	H11	0.992667
O12	H13	0.969266
O14	H16	0.981043
O14	H15	0.976196
O17	H19	0.974858
O17	H18	0.980005
O20	H21	0.962205
O20	H22	0.992551
O23	H25	0.977324
O23	H24	0.974618
O26	H28	0.977678
O26	H27	0.963172
O29	H30	0.963003
O29	H31	0.988151
O32	H34	0.987000
O32	H33	0.962038
O35	H37	0.973576
O35	H36	0.980733
O38	H41	0.962588
O38	H39	0.978136

Solvation input


CPCM Dielectric	-0.09849810Eh
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	-1068.05214205	Eh
Nuclear Repulsion	1298.80558665	Eh
Electronic Energy	-2366.85772870	Eh
One Electron Energy	-4061.69478549	Eh
Two Electron Energy	1694.83705679	Eh
Potential Energy	-2129.31258434	Eh
Kinetic Energy	1061.26044229	Eh
Virial Ratio	2.00639965

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51718	-0.05197	-0.56915
y	0.75845	0.36799	1.12644
z	1.61489	0.33709	1.95198
μ [Debye]			5.90827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05214205	Eh
Dispersion correction	-0.01917007	Eh
Final Single Point Energy	-1067.93426799	Eh
CPCM Dielectric	-0.0984981	Eh
Nuclear Repulsion	1298.80558665	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF81_orca
O	-2.213079	0.596841	-0.333696
H	3.555131	-2.524749	1.712359
H	0.164522	0.757811	-2.936321
O	0.330055	-3.443294	1.664821
H	-0.047202	-3.162461	2.504200
O	-0.602159	-1.636797	-0.169035
H	0.257279	-1.221450	-0.396130
H	1.228364	-3.047097	1.655880
H	-0.374006	-2.325797	0.495107
O	2.712843	-2.131483	1.464378
H	2.611410	-1.317203	2.022989
O	0.612994	-0.020090	-3.321684
H	1.169865	-0.337167	-2.594474
O	2.294465	0.133446	2.817300
H	2.377497	0.767092	2.079359
H	1.325850	0.060401	2.954756
O	-1.422805	-1.859610	-2.857537
H	-0.737264	-1.223483	-3.150430
H	-1.204330	-1.979551	-1.915077
O	2.367756	1.744122	0.539560
H	3.187489	2.174420	0.277417
H	1.652327	2.422667	0.425999
O	0.374784	3.470987	0.181485
H	-0.271716	3.148000	0.835394
H	0.040368	3.107410	-0.661806
O	-0.442581	-0.132092	2.995645
H	-0.531777	-0.741904	2.255460
H	-0.820739	0.704060	2.658451
O	-0.663583	2.075584	-1.990983
H	-1.277255	2.565512	-2.548435
H	-1.234413	1.532770	-1.394369
O	-3.643409	-0.350774	-2.424329
H	-4.305465	-0.970212	-2.102621
H	-2.869574	-0.915397	-2.662130
O	1.907806	-0.616327	-0.786143
H	2.043521	0.262448	-0.372413
H	2.346682	-1.237209	-0.178077
O	-1.512740	2.147418	1.816982
H	-1.926627	1.668538	1.071246
H	-2.867123	0.312624	-1.015489
H	-2.234677	2.592336	2.272428
H	-1.678787	-0.205332	-0.159607

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	0.986608
O1	H42	0.979416
H2	O10	0.962082
H3	O12	0.977119
O4	H5	0.962158
O4	H8	0.981841
O6	H9	0.983798
O6	H7	0.981182
O10	H11	0.992667
O12	H13	0.969266
O14	H16	0.981043
O14	H15	0.976196
O17	H19	0.974858
O17	H18	0.980005
O20	H21	0.962205
O20	H22	0.992551
O23	H25	0.977324
O23	H24	0.974618
O26	H28	0.977678
O26	H27	0.963172
O29	H30	0.963003
O29	H31	0.988151
O32	H34	0.987000
O32	H33	0.962038
O35	H37	0.973576
O35	H36	0.980733
O38	H41	0.962588
O38	H39	0.978136

Solvation input


CPCM Dielectric	-0.09849784Eh
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	-1068.05213830	Eh
Nuclear Repulsion	1298.80558665	Eh
Electronic Energy	-2366.85772495	Eh
One Electron Energy	-4061.69435899	Eh
Two Electron Energy	1694.83663405	Eh
Potential Energy	-2129.31223911	Eh
Kinetic Energy	1061.26010081	Eh
Virial Ratio	2.00639997

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51718	-0.05199	-0.56918
y	0.75845	0.36784	1.12630
z	1.61489	0.33669	1.95159
μ [Debye]			5.90726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0521383	Eh
Dispersion correction	-0.01917007	Eh
Final Single Point Energy	-1067.93426424	Eh
CPCM Dielectric	-0.09849784	Eh
Nuclear Repulsion	1298.80558665	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF81_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496989
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