/7H2O/7H2O-solo/water CONF51

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF51_orca
O	-1.771326	1.134984	0.668261
H	-0.933107	1.064058	1.160675
H	-1.882342	0.245039	0.298188
H	1.164010	-0.161843	-1.489336
O	-0.792679	2.267573	-1.626938
H	-0.021599	2.767817	-1.343078
O	-1.329969	-1.505181	-0.452330
H	-0.697469	-1.097062	-1.097675
H	-1.186245	1.935692	-0.789464
H	-1.837773	-2.152332	-0.950964
O	0.379376	-0.229588	-2.072871
H	-0.027567	0.659274	-2.023405
O	2.489949	0.010600	-0.278817
H	2.677867	-0.909509	-0.066602
H	1.950876	0.317591	0.479836
O	0.165552	-2.070692	1.741997
H	-0.402323	-1.988331	0.943549
H	-0.442213	-2.297438	2.454756
O	0.736086	0.558883	1.808365
H	1.061708	0.847541	2.667833
H	0.547529	-0.406874	1.898156

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	H3	0.970196
O1	H2	0.974737
H4	O11	0.980180
O5	H9	0.983057
O5	H6	0.961969
O7	H8	0.991508
O7	H10	0.961928
O11	H12	0.978839
O13	H15	0.979999
O13	H14	0.962782
O16	H17	0.983252
O16	H18	0.963752
O19	H20	0.963347
O19	H21	0.988080

Solvation input


CPCM Dielectric	-0.06183099Eh
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	-534.00987430	Eh
Nuclear Repulsion	394.44916149	Eh
Electronic Energy	-928.45903579	Eh
One Electron Energy	-1521.68671321	Eh
Two Electron Energy	593.22767742	Eh
Potential Energy	-1064.66371781	Eh
Kinetic Energy	530.65384351	Eh
Virial Ratio	2.00632433

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18093	0.05391	0.23484
y	-1.25648	-0.14095	-1.39743
z	2.13678	0.28962	2.42640
μ [Debye]			7.14212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0098743	Eh
Dispersion correction	-0.00762212	Eh
Final Single Point Energy	-533.95811185	Eh
CPCM Dielectric	-0.06183099	Eh
Nuclear Repulsion	394.44916149	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF51_orca
O	-1.771353	1.134854	0.670246
H	-0.931930	1.066099	1.161521
H	-1.879615	0.244069	0.301016
H	1.165428	-0.161768	-1.491142
O	-0.795974	2.266516	-1.627446
H	-0.025081	2.768583	-1.345805
O	-1.327498	-1.507368	-0.452989
H	-0.701783	-1.092702	-1.100885
H	-1.187542	1.934993	-0.789047
H	-1.836351	-2.154345	-0.950854
O	0.381036	-0.228579	-2.074479
H	-0.025075	0.660510	-2.023012
O	2.488809	0.013528	-0.277759
H	2.688206	-0.905780	-0.073379
H	1.947803	0.306782	0.482270
O	0.163037	-2.073091	1.745704
H	-0.398773	-1.989321	0.943654
H	-0.451080	-2.287348	2.454961
O	0.739162	0.556925	1.808364
H	1.062695	0.844892	2.667852
H	0.544189	-0.407324	1.901322

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	H3	0.970335
O1	H2	0.975043
H4	O11	0.979804
O5	H6	0.962117
O5	H9	0.982927
O7	H8	0.991583
O7	H10	0.961967
O11	H12	0.978802
O13	H15	0.977921
O13	H14	0.962631
O16	H17	0.982818
O16	H18	0.962336
O19	H20	0.962454
O19	H21	0.988146

Solvation input


CPCM Dielectric	-0.06191913Eh
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	-534.00988680	Eh
Nuclear Repulsion	394.37015431	Eh
Electronic Energy	-928.38004111	Eh
One Electron Energy	-1521.51892125	Eh
Two Electron Energy	593.13888014	Eh
Potential Energy	-1064.67401444	Eh
Kinetic Energy	530.66412764	Eh
Virial Ratio	2.00630485

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18033	0.05182	0.23215
y	-1.24707	-0.13894	-1.38601
z	2.12684	0.29051	2.41735
μ [Debye]			7.10727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0098868	Eh
Dispersion correction	-0.00761846	Eh
Final Single Point Energy	-533.95817641	Eh
CPCM Dielectric	-0.06191913	Eh
Nuclear Repulsion	394.37015431	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF51_orca
O	-1.770379	1.135334	0.672985
H	-0.931312	1.065315	1.164789
H	-1.878877	0.243988	0.305026
H	1.167002	-0.156181	-1.495207
O	-0.800393	2.265786	-1.628535
H	-0.030561	2.769613	-1.347021
O	-1.326599	-1.505710	-0.456454
H	-0.690612	-1.098207	-1.098482
H	-1.191919	1.933804	-0.790470
H	-1.831859	-2.154525	-0.955616
O	0.382766	-0.226271	-2.078020
H	-0.026607	0.661254	-2.025350
O	2.490437	0.014575	-0.277617
H	2.694404	-0.903990	-0.075980
H	1.946735	0.303263	0.480888
O	0.154388	-2.075058	1.749341
H	-0.407610	-1.988696	0.948391
H	-0.461163	-2.277698	2.459676
O	0.742892	0.553682	1.808237
H	1.066623	0.840554	2.667507
H	0.550887	-0.410886	1.901968

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	H3	0.970393
O1	H2	0.975093
H4	O11	0.979597
O5	H6	0.962150
O5	H9	0.982781
O7	H8	0.991331
O7	H10	0.961983
O11	H12	0.978806
O13	H15	0.976874
O13	H14	0.962300
O16	H17	0.982253
O16	H18	0.961531
O19	H20	0.961999
O19	H21	0.987949

Solvation input


CPCM Dielectric	-0.06197275Eh
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	-534.00983326	Eh
Nuclear Repulsion	394.22335159	Eh
Electronic Energy	-928.23318485	Eh
One Electron Energy	-1521.22001130	Eh
Two Electron Energy	592.98682645	Eh
Potential Energy	-1064.67902253	Eh
Kinetic Energy	530.66918927	Eh
Virial Ratio	2.00629515

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19054	0.04987	0.24041
y	-1.24610	-0.13752	-1.38363
z	2.13105	0.29097	2.42202
μ [Debye]			7.11630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00983326	Eh
Dispersion correction	-0.00761192	Eh
Final Single Point Energy	-533.95818934	Eh
CPCM Dielectric	-0.06197275	Eh
Nuclear Repulsion	394.22335159	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF51_orca
O	-1.770379	1.135334	0.672985
H	-0.931312	1.065315	1.164789
H	-1.878877	0.243988	0.305026
H	1.167002	-0.156181	-1.495207
O	-0.800393	2.265786	-1.628535
H	-0.030561	2.769613	-1.347021
O	-1.326599	-1.505710	-0.456454
H	-0.690612	-1.098207	-1.098482
H	-1.191919	1.933804	-0.790470
H	-1.831859	-2.154525	-0.955616
O	0.382766	-0.226271	-2.078020
H	-0.026607	0.661254	-2.025350
O	2.490437	0.014575	-0.277617
H	2.694404	-0.903990	-0.075980
H	1.946735	0.303263	0.480888
O	0.154388	-2.075058	1.749341
H	-0.407610	-1.988696	0.948391
H	-0.461163	-2.277698	2.459676
O	0.742892	0.553682	1.808237
H	1.066623	0.840554	2.667507
H	0.550887	-0.410886	1.901968

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	H3	0.970393
O1	H2	0.975093
H4	O11	0.979597
O5	H6	0.962150
O5	H9	0.982781
O7	H8	0.991331
O7	H10	0.961983
O11	H12	0.978806
O13	H15	0.976874
O13	H14	0.962300
O16	H17	0.982253
O16	H18	0.961531
O19	H20	0.961999
O19	H21	0.987949

Solvation input


CPCM Dielectric	-0.06197258Eh
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	-534.00981705	Eh
Nuclear Repulsion	394.22335159	Eh
Electronic Energy	-928.23316864	Eh
One Electron Energy	-1521.21895886	Eh
Two Electron Energy	592.98579022	Eh
Potential Energy	-1064.67781306	Eh
Kinetic Energy	530.66799601	Eh
Virial Ratio	2.00629739

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19054	0.04977	0.24031
y	-1.24610	-0.13751	-1.38361
z	2.13105	0.29105	2.42210
μ [Debye]			7.11643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00981705	Eh
Dispersion correction	-0.00761192	Eh
Final Single Point Energy	-533.95817312	Eh
CPCM Dielectric	-0.06197258	Eh
Nuclear Repulsion	394.22335159	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF51_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496115
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