/7H2O/7H2O-solo/water CONF15

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF15_orca
O	1.008624	-1.521927	1.523959
H	1.743642	-1.015367	1.154633
H	0.419504	-0.830234	1.900053
H	0.268034	0.946748	-1.840225
O	-0.448204	-2.010378	-0.699422
H	-0.633696	-2.951443	-0.776700
O	-2.209453	0.145721	-0.075400
H	-1.841571	0.332431	0.804150
H	0.088898	-1.906702	0.123198
H	-1.761035	-0.680558	-0.328873
O	-0.230670	1.671042	-1.412192
H	-0.992578	1.212505	-1.007017
O	1.009025	-0.579815	-2.537325
H	0.520332	-1.182932	-1.940009
H	0.540309	-0.644438	-3.375430
O	-0.610310	0.562498	2.262729
H	-0.702104	0.809984	3.187914
H	-0.008194	1.230333	1.850337
O	1.061338	2.169161	0.902458
H	0.635108	2.026234	0.020432
H	1.846055	1.611238	0.882983

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	H2	0.966052
O1	H3	0.983335
H4	O11	0.978018
O5	H9	0.987892
O5	H6	0.962280
O7	H10	0.973686
O7	H8	0.971497
O11	H12	0.977204
O13	H15	0.962440
O13	H14	0.979468
O16	H18	0.989249
O16	H17	0.962103
O19	H21	0.963036
O19	H20	0.989985

Solvation input


CPCM Dielectric	-0.06678040Eh
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	-534.01021423	Eh
Nuclear Repulsion	392.79159663	Eh
Electronic Energy	-926.80181086	Eh
One Electron Energy	-1518.09739366	Eh
Two Electron Energy	591.29558280	Eh
Potential Energy	-1064.65571642	Eh
Kinetic Energy	530.64550219	Eh
Virial Ratio	2.00634079

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80074	0.10133	0.90207
y	-1.59381	-0.24232	-1.83612
z	0.60415	0.21643	0.82058
μ [Debye]			5.60259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01021423	Eh
Dispersion correction	-0.00760326	Eh
Final Single Point Energy	-533.95854899	Eh
CPCM Dielectric	-0.0667804	Eh
Nuclear Repulsion	392.79159663	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF15_orca
O	1.001838	-1.521205	1.523122
H	1.744931	-1.025687	1.161073
H	0.423972	-0.825184	1.904443
H	0.266189	0.946253	-1.840574
O	-0.449702	-2.009215	-0.700160
H	-0.635091	-2.949961	-0.780624
O	-2.208666	0.143210	-0.075193
H	-1.843868	0.332856	0.804807
H	0.098731	-1.910224	0.114970
H	-1.758100	-0.681413	-0.327652
O	-0.232365	1.670190	-1.411512
H	-0.993449	1.212090	-1.004558
O	1.007987	-0.577045	-2.537185
H	0.521582	-1.179378	-1.937461
H	0.539193	-0.645368	-3.374475
O	-0.607906	0.562649	2.263031
H	-0.706703	0.818019	3.185432
H	-0.006122	1.230194	1.851471
O	1.061242	2.167621	0.901374
H	0.634673	2.027242	0.020189
H	1.844671	1.608454	0.879707

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	H2	0.963745
O1	H3	0.981723
H4	O11	0.978128
O5	H9	0.987428
O5	H6	0.962209
O7	H10	0.973010
O7	H8	0.971310
O11	H12	0.977096
O13	H15	0.962024
O13	H14	0.979318
O16	H18	0.988505
O16	H17	0.962184
O19	H21	0.962756
O19	H20	0.989017

Solvation input


CPCM Dielectric	-0.06661391Eh
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	-534.01024658	Eh
Nuclear Repulsion	392.98082107	Eh
Electronic Energy	-926.99106766	Eh
One Electron Energy	-1518.49015776	Eh
Two Electron Energy	591.49909011	Eh
Potential Energy	-1064.67416102	Eh
Kinetic Energy	530.66391443	Eh
Virial Ratio	2.00630594

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.82050	0.10192	0.92243
y	-1.59357	-0.24425	-1.83782
z	0.60745	0.21602	0.82347
μ [Debye]			5.63028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01024658	Eh
Dispersion correction	-0.00760445	Eh
Final Single Point Energy	-533.95854485	Eh
CPCM Dielectric	-0.06661391	Eh
Nuclear Repulsion	392.98082107	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF15_orca
O	1.000752	-1.522667	1.524056
H	1.744492	-1.030098	1.164063
H	0.420155	-0.828439	1.901805
H	0.263785	0.946418	-1.841153
O	-0.444531	-2.009206	-0.703261
H	-0.633638	-2.948983	-0.785908
O	-2.206785	0.138770	-0.074420
H	-1.843857	0.330714	0.805587
H	0.087273	-1.911418	0.122591
H	-1.753247	-0.683561	-0.328142
O	-0.235779	1.669363	-1.411193
H	-0.995878	1.210703	-1.003192
O	1.008446	-0.572147	-2.536383
H	0.524146	-1.175360	-1.936176
H	0.540162	-0.642798	-3.373494
O	-0.603387	0.563811	2.264756
H	-0.705997	0.827748	3.184445
H	-0.005278	1.232514	1.850780
O	1.062734	2.167016	0.899160
H	0.635036	2.026002	0.019486
H	1.844416	1.605716	0.876805

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	H2	0.961961
O1	H3	0.980683
H4	O11	0.978304
O5	H9	0.987122
O5	H6	0.962171
O7	H10	0.972779
O7	H8	0.971067
O11	H12	0.977028
O13	H15	0.961788
O13	H14	0.979112
O16	H18	0.988066
O16	H17	0.962299
O19	H21	0.962592
O19	H20	0.988249

Solvation input


CPCM Dielectric	-0.06650901Eh
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	-534.01027051	Eh
Nuclear Repulsion	393.07231520	Eh
Electronic Energy	-927.08258572	Eh
One Electron Energy	-1518.66382000	Eh
Two Electron Energy	591.58123428	Eh
Potential Energy	-1064.68271822	Eh
Kinetic Energy	530.67244771	Eh
Virial Ratio	2.00628980

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79796	0.10282	0.90078
y	-1.59041	-0.24688	-1.83729
z	0.60934	0.21500	0.82435
μ [Debye]			5.60730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01027051	Eh
Dispersion correction	-0.00760723	Eh
Final Single Point Energy	-533.9585563	Eh
CPCM Dielectric	-0.06650901	Eh
Nuclear Repulsion	393.0723152	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF15_orca
O	1.000752	-1.522667	1.524056
H	1.744492	-1.030098	1.164063
H	0.420155	-0.828439	1.901805
H	0.263785	0.946418	-1.841153
O	-0.444531	-2.009206	-0.703261
H	-0.633638	-2.948983	-0.785908
O	-2.206785	0.138770	-0.074420
H	-1.843857	0.330714	0.805587
H	0.087273	-1.911418	0.122591
H	-1.753247	-0.683561	-0.328142
O	-0.235779	1.669363	-1.411193
H	-0.995878	1.210703	-1.003192
O	1.008446	-0.572147	-2.536383
H	0.524146	-1.175360	-1.936176
H	0.540162	-0.642798	-3.373494
O	-0.603387	0.563811	2.264756
H	-0.705997	0.827748	3.184445
H	-0.005278	1.232514	1.850780
O	1.062734	2.167016	0.899160
H	0.635036	2.026002	0.019486
H	1.844416	1.605716	0.876805

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	H2	0.961961
O1	H3	0.980683
H4	O11	0.978304
O5	H9	0.987122
O5	H6	0.962171
O7	H10	0.972779
O7	H8	0.971067
O11	H12	0.977028
O13	H15	0.961788
O13	H14	0.979112
O16	H18	0.988066
O16	H17	0.962299
O19	H21	0.962592
O19	H20	0.988249

Solvation input


CPCM Dielectric	-0.06651106Eh
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	-534.01024199	Eh
Nuclear Repulsion	393.07231520	Eh
Electronic Energy	-927.08255720	Eh
One Electron Energy	-1518.66199858	Eh
Two Electron Energy	591.57944138	Eh
Potential Energy	-1064.68068128	Eh
Kinetic Energy	530.67043929	Eh
Virial Ratio	2.00629355

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79796	0.10309	0.90105
y	-1.59041	-0.24705	-1.83746
z	0.60934	0.21488	0.82422
μ [Debye]			5.60781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01024199	Eh
Dispersion correction	-0.00760723	Eh
Final Single Point Energy	-533.95852778	Eh
CPCM Dielectric	-0.06651106	Eh
Nuclear Repulsion	393.0723152	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496041
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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