/9H2O/9Agua-solo/basicity/water CONF109

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF109_orca
O	-2.578891	-1.956546	-0.646713
H	-3.420059	-1.888284	-0.179999
H	-2.670588	-2.727375	-1.219812
H	2.309086	1.253818	0.669995
H	1.001282	-1.950783	-0.179016
H	-0.383038	-2.564055	1.629780
O	-2.531433	1.824120	0.637970
H	-2.286332	2.748365	0.525784
O	1.418656	1.625020	0.369903
H	0.678763	1.269239	1.025425
H	-2.357446	1.418536	-0.236451
H	1.206492	1.207718	-0.567242
O	1.709012	-1.880871	-0.851796
H	2.473877	-1.566557	-0.357835
O	3.699235	0.640678	1.115756
H	4.397789	1.155568	0.694961
O	-0.364463	-1.860987	0.971606
H	-1.180823	-1.970562	0.441300
O	-0.373507	0.740341	1.861133
H	-1.198601	1.130585	1.481634
H	-0.406280	-0.212221	1.622768
O	-1.854732	0.481106	-1.678592
H	-2.146775	-0.416093	-1.415515
H	-2.336386	0.681430	-2.488275
O	0.891461	0.529694	-1.816303
H	1.177285	-0.387565	-1.590942
H	-0.089864	0.496236	-1.843982
H	3.807181	0.815327	2.058152

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	H2	0.964389
O1	H3	0.964898
H4	O9	1.010303
H5	O13	0.978980
H6	O17	0.963246
O7	H11	0.979480
O7	H8	0.962751
O9	H12	1.047566
O9	H10	1.050586
O13	H14	0.963229
O15	H16	0.964447
O15	H28	0.964502
O17	H18	0.979630
O19	H20	0.988479
O19	H21	0.982480
O22	H24	0.963175
O22	H23	0.979523
O25	H26	0.986837
O25	H27	0.982285

Solvation input


CPCM Dielectric	-0.14960228Eh
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	-687.04468014	Eh
Nuclear Repulsion	617.00763505	Eh
Electronic Energy	-1304.05231520	Eh
One Electron Energy	-2162.61407009	Eh
Two Electron Energy	858.56175489	Eh
Potential Energy	-1369.66509103	Eh
Kinetic Energy	682.62041088	Eh
Virial Ratio	2.00648130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.20511	0.30378	-0.90133
y	-1.49530	0.07893	-1.41637
z	0.12319	0.13551	0.25869
μ [Debye]			4.31764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04468014	Eh
Dispersion correction	-0.0106778	Eh
Final Single Point Energy	-686.97767617	Eh
CPCM Dielectric	-0.14960228	Eh
Nuclear Repulsion	617.00763505	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF109_orca
O	-2.579170	-1.956275	-0.645016
H	-3.422160	-1.896068	-0.181718
H	-2.661947	-2.724184	-1.221588
H	2.309598	1.256601	0.668272
H	1.000918	-1.951689	-0.179559
H	-0.382604	-2.561095	1.630377
O	-2.531677	1.826584	0.638259
H	-2.283320	2.749178	0.521344
O	1.418022	1.626146	0.369986
H	0.680230	1.265725	1.026144
H	-2.361096	1.415418	-0.233765
H	1.206893	1.208314	-0.567277
O	1.708477	-1.880960	-0.852533
H	2.473161	-1.566719	-0.358722
O	3.698137	0.640829	1.115590
H	4.398496	1.152732	0.695003
O	-0.364727	-1.859082	0.971419
H	-1.179813	-1.972748	0.439746
O	-0.373964	0.742409	1.860791
H	-1.198375	1.135187	1.482644
H	-0.409792	-0.209902	1.622364
O	-1.855807	0.481446	-1.677477
H	-2.144886	-0.417520	-1.416222
H	-2.337827	0.683061	-2.486498
O	0.890086	0.529632	-1.815031
H	1.176539	-0.387348	-1.589757
H	-0.091141	0.495487	-1.841321
H	3.808655	0.810705	2.058267

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	H2	0.963796
O1	H3	0.963832
H4	O9	1.010171
H5	O13	0.979049
H6	O17	0.962999
O7	H11	0.979072
O7	H8	0.962564
O9	H12	1.047674
O9	H10	1.051087
O13	H14	0.962984
O15	H16	0.964075
O15	H28	0.964216
O17	H18	0.979776
O19	H20	0.988394
O19	H21	0.982358
O22	H24	0.963072
O22	H23	0.979776
O25	H26	0.986740
O25	H27	0.982173

Solvation input


CPCM Dielectric	-0.14958918Eh
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	-687.04468096	Eh
Nuclear Repulsion	617.06792894	Eh
Electronic Energy	-1304.11260990	Eh
One Electron Energy	-2162.73203463	Eh
Two Electron Energy	858.61942473	Eh
Potential Energy	-1369.67306260	Eh
Kinetic Energy	682.62838165	Eh
Virial Ratio	2.00646955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18976	0.30176	-0.88800
y	-1.51635	0.07844	-1.43791
z	0.11543	0.13581	0.25124
μ [Debye]			4.34288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04468096	Eh
Dispersion correction	-0.01067915	Eh
Final Single Point Energy	-686.97768422	Eh
CPCM Dielectric	-0.14958918	Eh
Nuclear Repulsion	617.06792894	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF109_orca
O	-2.579170	-1.956275	-0.645016
H	-3.422160	-1.896068	-0.181718
H	-2.661947	-2.724184	-1.221588
H	2.309598	1.256601	0.668272
H	1.000918	-1.951689	-0.179559
H	-0.382604	-2.561095	1.630377
O	-2.531677	1.826584	0.638259
H	-2.283320	2.749178	0.521344
O	1.418022	1.626146	0.369986
H	0.680230	1.265725	1.026144
H	-2.361096	1.415418	-0.233765
H	1.206893	1.208314	-0.567277
O	1.708477	-1.880960	-0.852533
H	2.473161	-1.566719	-0.358722
O	3.698137	0.640829	1.115590
H	4.398496	1.152732	0.695003
O	-0.364727	-1.859082	0.971419
H	-1.179813	-1.972748	0.439746
O	-0.373964	0.742409	1.860791
H	-1.198375	1.135187	1.482644
H	-0.409792	-0.209902	1.622364
O	-1.855807	0.481446	-1.677477
H	-2.144886	-0.417520	-1.416222
H	-2.337827	0.683061	-2.486498
O	0.890086	0.529632	-1.815031
H	1.176539	-0.387348	-1.589757
H	-0.091141	0.495487	-1.841321
H	3.808655	0.810705	2.058267

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	H2	0.963796
O1	H3	0.963832
H4	O9	1.010171
H5	O13	0.979049
H6	O17	0.962999
O7	H11	0.979072
O7	H8	0.962564
O9	H12	1.047674
O9	H10	1.051087
O13	H14	0.962984
O15	H16	0.964075
O15	H28	0.964216
O17	H18	0.979776
O19	H20	0.988394
O19	H21	0.982358
O22	H24	0.963072
O22	H23	0.979776
O25	H26	0.986740
O25	H27	0.982173

Solvation input


CPCM Dielectric	-0.14958932Eh
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	-687.04465456	Eh
Nuclear Repulsion	617.06792894	Eh
Electronic Energy	-1304.11258351	Eh
One Electron Energy	-2162.73065420	Eh
Two Electron Energy	858.61807070	Eh
Potential Energy	-1369.67137671	Eh
Kinetic Energy	682.62672215	Eh
Virial Ratio	2.00647196

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18976	0.30166	-0.88810
y	-1.51635	0.07830	-1.43805
z	0.11543	0.13571	0.25113
μ [Debye]			4.34325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04465456	Eh
Dispersion correction	-0.01067915	Eh
Final Single Point Energy	-686.97765783	Eh
CPCM Dielectric	-0.14958932	Eh
Nuclear Repulsion	617.06792894	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF109_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497321
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