/9H2O/9Agua-solo/basicity/water CONF172

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF172_orca
O	-1.674416	-5.182097	1.115869
H	-2.003364	-5.794558	0.449260
H	-1.176773	-5.735622	1.723256
H	-0.050169	-2.226336	0.568414
H	0.929485	-3.901765	0.064376
H	-1.921965	2.830893	-0.622708
O	1.057192	2.810340	1.069852
H	1.004696	3.146646	1.970056
O	-0.125737	-1.317334	1.051080
H	-1.037794	-0.892972	0.834345
H	0.135935	2.709906	0.766755
H	0.612884	-0.683495	0.694924
O	0.052674	-3.547415	-0.116560
H	-0.573523	-4.168609	0.330921
O	1.930702	3.752189	-1.467812
H	2.870923	3.568665	-1.549360
O	-1.329104	2.145664	-0.296795
H	-0.759066	1.901558	-1.059753
O	-2.339832	-0.208051	0.506501
H	-2.802000	-0.060973	1.338771
H	-2.058694	0.689259	0.205261
O	0.587855	1.471236	-2.114888
H	1.108175	2.302977	-2.037950
H	0.462804	1.311899	-3.055588
O	1.658009	0.233633	0.182089
H	1.558652	1.082450	0.659726
H	1.381928	0.461779	-0.725569
H	1.737942	3.607959	-0.525135

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	0.960707
O1	H2	0.963163
H4	O9	1.031970
H5	O13	0.962860
H6	O17	0.962934
O7	H11	0.975023
O7	H8	0.962406
O9	H10	1.029031
O9	H12	1.036417
O13	H14	0.989062
O15	H28	0.972933
O15	H16	0.961429
O17	H18	0.983176
O19	H21	0.987395
O19	H20	0.963278
O22	H23	0.984096
O22	H24	0.962259
O25	H26	0.979030
O25	H27	0.975763

Solvation input


CPCM Dielectric	-0.13461219Eh
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	-687.03757207	Eh
Nuclear Repulsion	579.36201629	Eh
Electronic Energy	-1266.39958836	Eh
One Electron Energy	-2088.24819491	Eh
Two Electron Energy	821.84860655	Eh
Potential Energy	-1369.67270370	Eh
Kinetic Energy	682.63513163	Eh
Virial Ratio	2.00644919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16074	-0.27432	-0.43506
y	-0.15241	-0.80687	-0.95928
z	0.14822	0.38530	0.53352
μ [Debye]			3.00119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03757207	Eh
Dispersion correction	-0.00978964	Eh
Final Single Point Energy	-686.9711871	Eh
CPCM Dielectric	-0.13461219	Eh
Nuclear Repulsion	579.36201629	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF172_orca
O	-1.675520	-5.183231	1.118225
H	-2.007083	-5.795758	0.453348
H	-1.170182	-5.737933	1.721288
H	-0.051800	-2.225713	0.567733
H	0.928763	-3.902094	0.062500
H	-1.923871	2.830161	-0.624334
O	1.055315	2.810020	1.069965
H	1.000969	3.146346	1.970033
O	-0.123267	-1.317128	1.052290
H	-1.035761	-0.891170	0.840352
H	0.134604	2.708186	0.765468
H	0.614459	-0.684128	0.693155
O	0.051428	-3.546375	-0.117014
H	-0.575314	-4.167329	0.330558
O	1.933163	3.753043	-1.465642
H	2.872779	3.561220	-1.545271
O	-1.330129	2.145680	-0.298463
H	-0.758862	1.903214	-1.061077
O	-2.337813	-0.208311	0.507939
H	-2.801352	-0.058115	1.339275
H	-2.058346	0.688091	0.202319
O	0.587716	1.472886	-2.116488
H	1.108228	2.304299	-2.036968
H	0.462864	1.316269	-3.057651
O	1.659350	0.234112	0.180371
H	1.558198	1.082258	0.658699
H	1.383023	0.462257	-0.727191
H	1.735846	3.607085	-0.524081

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	0.962676
O1	H2	0.962904
H4	O9	1.032197
H5	O13	0.963576
H6	O17	0.962931
O7	H11	0.975088
O7	H8	0.962388
O9	H10	1.029079
O9	H12	1.036295
O13	H14	0.989298
O15	H28	0.973024
O15	H16	0.962297
O17	H18	0.983217
O19	H21	0.987442
O19	H20	0.963611
O22	H23	0.984126
O22	H24	0.962239
O25	H26	0.978969
O25	H27	0.975744

Solvation input


CPCM Dielectric	-0.13480767Eh
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	-687.03758341	Eh
Nuclear Repulsion	579.28908345	Eh
Electronic Energy	-1266.32666686	Eh
One Electron Energy	-2088.09701831	Eh
Two Electron Energy	821.77035145	Eh
Potential Energy	-1369.66197835	Eh
Kinetic Energy	682.62439494	Eh
Virial Ratio	2.00646503

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16822	-0.27411	-0.44233
y	-0.15891	-0.80827	-0.96718
z	0.14347	0.38562	0.52909
μ [Debye]			3.01931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03758341	Eh
Dispersion correction	-0.00978972	Eh
Final Single Point Energy	-686.9712008	Eh
CPCM Dielectric	-0.13480767	Eh
Nuclear Repulsion	579.28908345	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF172_orca
O	-1.675520	-5.183231	1.118225
H	-2.007083	-5.795758	0.453348
H	-1.170182	-5.737933	1.721288
H	-0.051800	-2.225713	0.567733
H	0.928763	-3.902094	0.062500
H	-1.923871	2.830161	-0.624334
O	1.055315	2.810020	1.069965
H	1.000969	3.146346	1.970033
O	-0.123267	-1.317128	1.052290
H	-1.035761	-0.891170	0.840352
H	0.134604	2.708186	0.765468
H	0.614459	-0.684128	0.693155
O	0.051428	-3.546375	-0.117014
H	-0.575314	-4.167329	0.330558
O	1.933163	3.753043	-1.465642
H	2.872779	3.561220	-1.545271
O	-1.330129	2.145680	-0.298463
H	-0.758862	1.903214	-1.061077
O	-2.337813	-0.208311	0.507939
H	-2.801352	-0.058115	1.339275
H	-2.058346	0.688091	0.202319
O	0.587716	1.472886	-2.116488
H	1.108228	2.304299	-2.036968
H	0.462864	1.316269	-3.057651
O	1.659350	0.234112	0.180371
H	1.558198	1.082258	0.658699
H	1.383023	0.462257	-0.727191
H	1.735846	3.607085	-0.524081

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	0.962676
O1	H2	0.962904
H4	O9	1.032197
H5	O13	0.963576
H6	O17	0.962931
O7	H11	0.975088
O7	H8	0.962388
O9	H10	1.029079
O9	H12	1.036295
O13	H14	0.989298
O15	H28	0.973024
O15	H16	0.962297
O17	H18	0.983217
O19	H21	0.987442
O19	H20	0.963611
O22	H23	0.984126
O22	H24	0.962239
O25	H26	0.978969
O25	H27	0.975744

Solvation input


CPCM Dielectric	-0.13480750Eh
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	-687.03761904	Eh
Nuclear Repulsion	579.28908345	Eh
Electronic Energy	-1266.32670249	Eh
One Electron Energy	-2088.09883685	Eh
Two Electron Energy	821.77213436	Eh
Potential Energy	-1369.66429379	Eh
Kinetic Energy	682.62667475	Eh
Virial Ratio	2.00646172

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16822	-0.27428	-0.44249
y	-0.15891	-0.80820	-0.96711
z	0.14347	0.38557	0.52904
μ [Debye]			3.01927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03761904	Eh
Dispersion correction	-0.00978972	Eh
Final Single Point Energy	-686.97123644	Eh
CPCM Dielectric	-0.1348075	Eh
Nuclear Repulsion	579.28908345	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF172_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497386
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