/9H2O/9Agua-solo/basicity/water CONF120

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF120_orca
O	-2.659615	0.320551	1.597254
H	-3.212411	-0.459878	1.719480
H	-1.810231	0.079595	2.006872
H	0.871850	0.799805	1.681905
H	1.701077	-1.646532	-0.769663
H	-0.302152	-2.673883	-0.103213
O	-3.458267	-0.080333	-2.870319
H	-4.169903	-0.629126	-2.524416
O	1.411481	1.526735	1.225258
H	2.307011	1.088886	0.915700
H	-3.076269	-0.608215	-3.579345
H	0.884726	1.804337	0.373646
O	2.613446	-1.500491	-1.098210
H	3.085302	-2.307507	-0.871237
O	0.009871	-0.392767	2.235285
H	0.393406	-0.824098	3.007102
O	0.092656	-1.796102	-0.069828
H	-0.558005	-1.187674	-0.499750
O	3.528841	0.430247	0.469008
H	4.002835	1.045708	-0.101709
H	3.224870	-0.303935	-0.131381
O	-1.596137	0.101908	-0.905589
H	-2.270978	0.023949	-1.618316
H	-2.086313	0.208308	-0.058140
O	0.124811	2.134184	-0.851076
H	-0.382356	2.936022	-0.682251
H	-0.549832	1.412549	-0.941351
H	0.066438	-1.042634	1.494695

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	H3	0.973293
O1	H2	0.964154
H4	O9	1.013980
H5	O13	0.980657
H6	O17	0.963061
O7	H11	0.962964
O7	H8	0.962937
O9	H10	1.043797
O9	H12	1.039123
O13	H14	0.961998
O15	H28	0.986915
O15	H16	0.963767
O17	H18	0.989130
O19	H20	0.963940
O19	H21	0.995936
O22	H23	0.984616
O22	H24	0.984766
O25	H27	0.991993
O25	H26	0.963672

Solvation input


CPCM Dielectric	-0.14411251Eh
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	-687.04394085	Eh
Nuclear Repulsion	605.38307550	Eh
Electronic Energy	-1292.42701635	Eh
One Electron Energy	-2139.26696066	Eh
Two Electron Energy	846.83994431	Eh
Potential Energy	-1369.66969488	Eh
Kinetic Energy	682.62575403	Eh
Virial Ratio	2.00647234

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67310	0.36133	-1.31177
y	-3.18880	0.31356	-2.87524
z	-0.09524	0.34609	0.25084
μ [Debye]			8.05821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04394085	Eh
Dispersion correction	-0.01033065	Eh
Final Single Point Energy	-686.97598564	Eh
CPCM Dielectric	-0.14411251	Eh
Nuclear Repulsion	605.3830755	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF120_orca
O	-2.663343	0.320559	1.598229
H	-3.210965	-0.461750	1.719347
H	-1.812911	0.084592	2.008254
H	0.873195	0.798560	1.681427
H	1.701492	-1.645033	-0.773607
H	-0.302649	-2.674896	-0.102674
O	-3.456847	-0.079622	-2.871070
H	-4.167462	-0.628707	-2.523503
O	1.412148	1.526156	1.225033
H	2.307564	1.089106	0.913460
H	-3.073636	-0.609584	-3.577763
H	0.883897	1.804639	0.374736
O	2.616103	-1.502041	-1.098109
H	3.085305	-2.310276	-0.868017
O	0.009266	-0.392670	2.234306
H	0.392745	-0.824199	3.006041
O	0.093006	-1.797510	-0.070125
H	-0.557570	-1.188830	-0.499285
O	3.529205	0.430838	0.467532
H	4.002423	1.046137	-0.103890
H	3.225294	-0.303746	-0.132089
O	-1.596773	0.102503	-0.905090
H	-2.270913	0.025064	-1.618599
H	-2.087712	0.208310	-0.058260
O	0.123895	2.134908	-0.849905
H	-0.383160	2.936576	-0.680009
H	-0.550759	1.413251	-0.939879
H	0.065318	-1.042748	1.493871

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	H3	0.973157
O1	H2	0.962583
H4	O9	1.013983
H5	O13	0.980949
H6	O17	0.963021
O7	H11	0.962874
O7	H8	0.962949
O9	H10	1.043964
O9	H12	1.039041
O13	H14	0.962464
O15	H28	0.986908
O15	H16	0.963768
O17	H18	0.988898
O19	H20	0.963873
O19	H21	0.995751
O22	H23	0.984661
O22	H24	0.984549
O25	H27	0.991989
O25	H26	0.963660

Solvation input


CPCM Dielectric	-0.14417599Eh
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	-687.04390496	Eh
Nuclear Repulsion	605.27879841	Eh
Electronic Energy	-1292.32270337	Eh
One Electron Energy	-2139.05004485	Eh
Two Electron Energy	846.72734147	Eh
Potential Energy	-1369.67230135	Eh
Kinetic Energy	682.62839639	Eh
Virial Ratio	2.00646839

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67200	0.36315	-1.30884
y	-3.18673	0.31201	-2.87472
z	-0.09276	0.34450	0.25175
μ [Debye]			8.05411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04390496	Eh
Dispersion correction	-0.01032778	Eh
Final Single Point Energy	-686.97599154	Eh
CPCM Dielectric	-0.14417599	Eh
Nuclear Repulsion	605.27879841	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF120_orca
O	-2.663343	0.320559	1.598229
H	-3.210965	-0.461750	1.719347
H	-1.812911	0.084592	2.008254
H	0.873195	0.798560	1.681427
H	1.701492	-1.645033	-0.773607
H	-0.302649	-2.674896	-0.102674
O	-3.456847	-0.079622	-2.871070
H	-4.167462	-0.628707	-2.523503
O	1.412148	1.526156	1.225033
H	2.307564	1.089106	0.913460
H	-3.073636	-0.609584	-3.577763
H	0.883897	1.804639	0.374736
O	2.616103	-1.502041	-1.098109
H	3.085305	-2.310276	-0.868017
O	0.009266	-0.392670	2.234306
H	0.392745	-0.824199	3.006041
O	0.093006	-1.797510	-0.070125
H	-0.557570	-1.188830	-0.499285
O	3.529205	0.430838	0.467532
H	4.002423	1.046137	-0.103890
H	3.225294	-0.303746	-0.132089
O	-1.596773	0.102503	-0.905090
H	-2.270913	0.025064	-1.618599
H	-2.087712	0.208310	-0.058260
O	0.123895	2.134908	-0.849905
H	-0.383160	2.936576	-0.680009
H	-0.550759	1.413251	-0.939879
H	0.065318	-1.042748	1.493871

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	H3	0.973157
O1	H2	0.962583
H4	O9	1.013983
H5	O13	0.980949
H6	O17	0.963021
O7	H11	0.962874
O7	H8	0.962949
O9	H10	1.043964
O9	H12	1.039041
O13	H14	0.962464
O15	H28	0.986908
O15	H16	0.963768
O17	H18	0.988898
O19	H20	0.963873
O19	H21	0.995751
O22	H23	0.984661
O22	H24	0.984549
O25	H27	0.991989
O25	H26	0.963660

Solvation input


CPCM Dielectric	-0.14417503Eh
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	-687.04389442	Eh
Nuclear Repulsion	605.27879841	Eh
Electronic Energy	-1292.32269283	Eh
One Electron Energy	-2139.04948247	Eh
Two Electron Energy	846.72678964	Eh
Potential Energy	-1369.67157845	Eh
Kinetic Energy	682.62768403	Eh
Virial Ratio	2.00646943

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67200	0.36301	-1.30898
y	-3.18673	0.31204	-2.87468
z	-0.09276	0.34448	0.25172
μ [Debye]			8.05417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04389442	Eh
Dispersion correction	-0.01032778	Eh
Final Single Point Energy	-686.975981	Eh
CPCM Dielectric	-0.14417503	Eh
Nuclear Repulsion	605.27879841	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF120_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497329
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
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