/9H2O/9Agua-solo/water CONF92

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF92_orca
O	0.286702	-1.880365	-1.312940
H	0.908960	-1.267082	-0.836595
H	0.798347	-2.237482	-2.046783
H	-0.236475	1.004613	-2.311816
H	1.006062	-3.812624	0.995895
H	1.198879	0.044321	0.735034
O	1.330340	1.976785	-1.770113
H	1.982813	2.458843	-2.287084
O	0.005137	3.577753	-0.008318
H	-0.736761	2.942388	0.065494
H	0.918988	2.636822	-1.167581
H	0.503998	3.445554	0.804425
O	0.093945	-3.747623	0.696244
H	0.135726	-3.130100	-0.065291
O	-1.034438	0.450431	-2.268887
H	-0.689126	-0.420332	-1.998243
O	1.824842	-0.155317	0.001007
H	1.760129	0.612042	-0.597405
O	-1.819287	1.519031	0.091281
H	-1.627392	1.098053	-0.780744
H	-2.772530	1.646322	0.126205
O	-1.036660	-2.136289	2.592652
H	-0.608259	-2.375281	3.420097
H	-0.638851	-2.738606	1.925016
O	-0.035638	0.337893	1.934493
H	-0.387311	-0.545563	2.176279
H	-0.722265	0.731873	1.368859

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	0.963244
O1	H2	0.995101
H4	O15	0.972474
H5	O13	0.962275
H6	O17	0.985130
O7	H8	0.961956
O7	H11	0.983821
O9	H12	0.962751
O9	H10	0.979566
O13	H14	0.981334
O15	H16	0.975047
O17	H18	0.975256
O19	H21	0.962338
O19	H20	0.987154
O22	H23	0.961930
O22	H24	0.983247
O25	H26	0.981137
O25	H27	0.972943

Solvation input


CPCM Dielectric	-0.07261369Eh
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	-686.59038655	Eh
Nuclear Repulsion	594.41530636	Eh
Electronic Energy	-1281.00569291	Eh
One Electron Energy	-2131.26148496	Eh
Two Electron Energy	850.25579205	Eh
Potential Energy	-1368.86785789	Eh
Kinetic Energy	682.27747134	Eh
Virial Ratio	2.00632135

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30268	-0.08156	1.22112
y	0.17410	0.09409	0.26819
z	-0.32052	-0.21842	-0.53894
μ [Debye]			3.46052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59038655	Eh
Dispersion correction	-0.01022656	Eh
Final Single Point Energy	-686.52192126	Eh
CPCM Dielectric	-0.07261369	Eh
Nuclear Repulsion	594.41530636	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF92_orca
O	0.287326	-1.877295	-1.314171
H	0.909886	-1.266097	-0.835235
H	0.801988	-2.237789	-2.044020
H	-0.236021	1.005011	-2.311543
H	0.994641	-3.828644	0.994146
H	1.198895	0.045264	0.737513
O	1.329664	1.975154	-1.769088
H	1.980870	2.457312	-2.287465
O	0.002864	3.577015	-0.010637
H	-0.737511	2.939475	0.061814
H	0.919083	2.634637	-1.165229
H	0.501677	3.447847	0.802538
O	0.085016	-3.740529	0.691613
H	0.144819	-3.121776	-0.066797
O	-1.034022	0.450885	-2.267814
H	-0.688379	-0.419282	-1.995843
O	1.824915	-0.155483	0.003699
H	1.759618	0.610900	-0.595921
O	-1.818880	1.519436	0.091600
H	-1.626379	1.092630	-0.777753
H	-2.772525	1.640203	0.128969
O	-1.034437	-2.133626	2.592131
H	-0.602612	-2.372855	3.417514
H	-0.639154	-2.735433	1.923044
O	-0.034913	0.340278	1.934931
H	-0.385218	-0.544225	2.175218
H	-0.721332	0.733054	1.368088

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	0.963074
O1	H2	0.995251
H4	O15	0.972509
H5	O13	0.962657
H6	O17	0.985233
O7	H8	0.961905
O7	H11	0.983941
O9	H12	0.962680
O9	H10	0.979725
O13	H14	0.980621
O15	H16	0.975001
O17	H18	0.975270
O19	H21	0.961987
O19	H20	0.987418
O22	H23	0.961749
O22	H24	0.982903
O25	H26	0.981222
O25	H27	0.973013

Solvation input


CPCM Dielectric	-0.07275916Eh
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	-686.59046955	Eh
Nuclear Repulsion	594.72408114	Eh
Electronic Energy	-1281.31455069	Eh
One Electron Energy	-2131.88010698	Eh
Two Electron Energy	850.56555629	Eh
Potential Energy	-1368.87265058	Eh
Kinetic Energy	682.28218103	Eh
Virial Ratio	2.00631453

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32119	-0.08226	1.23893
y	0.14030	0.09277	0.23307
z	-0.31254	-0.22057	-0.53311
μ [Debye]			3.47909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59046955	Eh
Dispersion correction	-0.01023576	Eh
Final Single Point Energy	-686.52189613	Eh
CPCM Dielectric	-0.07275916	Eh
Nuclear Repulsion	594.72408114	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF92_orca
O	0.292662	-1.875364	-1.313110
H	0.914255	-1.262234	-0.835084
H	0.809086	-2.237818	-2.040714
H	-0.236111	1.004685	-2.308831
H	0.982269	-3.840557	0.986358
H	1.199277	0.045620	0.741239
O	1.329547	1.972135	-1.767166
H	1.978615	2.454294	-2.288155
O	-0.000832	3.574053	-0.013910
H	-0.740533	2.935706	0.061268
H	0.915647	2.632764	-1.166593
H	0.498758	3.450852	0.799633
O	0.073385	-3.737185	0.686432
H	0.138393	-3.112827	-0.067037
O	-1.032730	0.448316	-2.265158
H	-0.684256	-0.421044	-1.993947
O	1.826465	-0.155099	0.008131
H	1.760837	0.610923	-0.591888
O	-1.817649	1.516452	0.092271
H	-1.625837	1.094982	-0.779986
H	-2.771785	1.631202	0.134539
O	-1.030276	-2.130094	2.591277
H	-0.592932	-2.370029	3.413515
H	-0.639748	-2.731714	1.918866
O	-0.033127	0.343222	1.935352
H	-0.384120	-0.541017	2.176144
H	-0.719369	0.735836	1.367995

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	0.963055
O1	H2	0.995397
H4	O15	0.972654
H5	O13	0.962659
H6	O17	0.985444
O7	H8	0.961871
O7	H11	0.984089
O9	H12	0.962611
O9	H10	0.979947
O13	H14	0.980696
O15	H16	0.975078
O17	H18	0.975254
O19	H21	0.961941
O19	H20	0.987553
O22	H23	0.961724
O22	H24	0.983156
O25	H26	0.981354
O25	H27	0.973123

Solvation input


CPCM Dielectric	-0.07271179Eh
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	-686.59062764	Eh
Nuclear Repulsion	595.10400964	Eh
Electronic Energy	-1281.69463728	Eh
One Electron Energy	-2132.64549860	Eh
Two Electron Energy	850.95086132	Eh
Potential Energy	-1368.87476231	Eh
Kinetic Energy	682.28413468	Eh
Virial Ratio	2.00631188

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32142	-0.08298	1.23845
y	0.13880	0.09198	0.23078
z	-0.31706	-0.22309	-0.54015
μ [Debye]			3.48400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59062764	Eh
Dispersion correction	-0.01024632	Eh
Final Single Point Energy	-686.52190821	Eh
CPCM Dielectric	-0.07271179	Eh
Nuclear Repulsion	595.10400964	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF92_orca
O	0.292662	-1.875364	-1.313110
H	0.914255	-1.262234	-0.835084
H	0.809086	-2.237818	-2.040714
H	-0.236111	1.004685	-2.308831
H	0.982269	-3.840557	0.986358
H	1.199277	0.045620	0.741239
O	1.329547	1.972135	-1.767166
H	1.978615	2.454294	-2.288155
O	-0.000832	3.574053	-0.013910
H	-0.740533	2.935706	0.061268
H	0.915647	2.632764	-1.166593
H	0.498758	3.450852	0.799633
O	0.073385	-3.737185	0.686432
H	0.138393	-3.112827	-0.067037
O	-1.032730	0.448316	-2.265158
H	-0.684256	-0.421044	-1.993947
O	1.826465	-0.155099	0.008131
H	1.760837	0.610923	-0.591888
O	-1.817649	1.516452	0.092271
H	-1.625837	1.094982	-0.779986
H	-2.771785	1.631202	0.134539
O	-1.030276	-2.130094	2.591277
H	-0.592932	-2.370029	3.413515
H	-0.639748	-2.731714	1.918866
O	-0.033127	0.343222	1.935352
H	-0.384120	-0.541017	2.176144
H	-0.719369	0.735836	1.367995

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	0.963055
O1	H2	0.995397
H4	O15	0.972654
H5	O13	0.962659
H6	O17	0.985444
O7	H8	0.961871
O7	H11	0.984089
O9	H12	0.962611
O9	H10	0.979947
O13	H14	0.980696
O15	H16	0.975078
O17	H18	0.975254
O19	H21	0.961941
O19	H20	0.987553
O22	H23	0.961724
O22	H24	0.983156
O25	H26	0.981354
O25	H27	0.973123

Solvation input


CPCM Dielectric	-0.07271357Eh
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	-686.59062783	Eh
Nuclear Repulsion	595.10400964	Eh
Electronic Energy	-1281.69463747	Eh
One Electron Energy	-2132.64559289	Eh
Two Electron Energy	850.95095542	Eh
Potential Energy	-1368.87488473	Eh
Kinetic Energy	682.28425690	Eh
Virial Ratio	2.00631170

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32142	-0.08287	1.23856
y	0.13880	0.09204	0.23084
z	-0.31706	-0.22311	-0.54017
μ [Debye]			3.48430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59062783	Eh
Dispersion correction	-0.01024632	Eh
Final Single Point Energy	-686.5219084	Eh
CPCM Dielectric	-0.07271357	Eh
Nuclear Repulsion	595.10400964	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF92_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497311
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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