/9H2O/9Agua-solo/basicity/water CONF63

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF63_orca
O	-2.169537	-1.346115	0.526094
H	-2.827627	-2.021374	0.720805
H	-2.335329	-1.062601	-0.409506
H	0.612239	1.167485	1.253658
H	1.855857	-0.934674	-2.677866
H	-0.416288	-1.825055	0.559998
O	3.556527	0.376858	-0.326173
H	3.048846	0.326250	0.504174
O	-0.106086	1.801218	0.883932
H	-1.005075	1.496746	1.310341
H	4.260693	-0.272796	-0.220067
H	-0.168119	1.619564	-0.118849
O	1.568433	-0.672146	-1.797638
H	2.365587	-0.303345	-1.343225
O	1.618727	0.122116	1.700544
H	1.684643	0.039381	2.658786
O	0.546747	-1.994812	0.552529
H	0.833800	-1.747222	-0.342130
O	-2.256726	0.957927	1.867119
H	-2.311182	0.069127	1.432635
H	-2.113820	0.775744	2.803570
O	-2.491638	-0.418532	-1.963427
H	-1.752312	0.220366	-1.943740
H	-3.285124	0.128542	-1.915566
O	-0.260734	1.212946	-1.609100
H	-0.059123	1.942880	-2.205565
H	0.449242	0.528571	-1.755128
H	1.218611	-0.729743	1.363133

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	0.962793
O1	H3	0.991572
H4	O9	1.026794
H5	O13	0.962463
H6	O17	0.977911
O7	H11	0.963929
O7	H8	0.974565
O9	H10	1.040533
O9	H12	1.020988
O13	H14	0.988919
O15	H16	0.964063
O15	H28	0.999801
O17	H18	0.971656
O19	H21	0.964652
O19	H20	0.990811
O22	H23	0.977334
O22	H24	0.964987
O25	H26	0.963961
O25	H27	0.996875

Solvation input


CPCM Dielectric	-0.14139983Eh
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	-687.05070056	Eh
Nuclear Repulsion	630.73586392	Eh
Electronic Energy	-1317.78656448	Eh
One Electron Energy	-2189.05571228	Eh
Two Electron Energy	871.26914780	Eh
Potential Energy	-1369.64515629	Eh
Kinetic Energy	682.59445573	Eh
Virial Ratio	2.00652839

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.03595	-0.10605	-0.07010
y	-0.55048	0.72545	0.17498
z	0.02164	0.35291	0.37455
μ [Debye]			1.06580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05070056	Eh
Dispersion correction	-0.01125801	Eh
Final Single Point Energy	-686.97888476	Eh
CPCM Dielectric	-0.14139983	Eh
Nuclear Repulsion	630.73586392	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF63_orca
O	-2.168514	-1.349422	0.527276
H	-2.824804	-2.026902	0.720389
H	-2.335783	-1.063976	-0.407102
H	0.608334	1.168572	1.253931
H	1.855868	-0.936000	-2.677461
H	-0.414461	-1.826975	0.560321
O	3.563316	0.375024	-0.325521
H	3.049229	0.328675	0.500563
O	-0.109977	1.801932	0.883826
H	-1.010163	1.496876	1.308187
H	4.255273	-0.285600	-0.218634
H	-0.169634	1.621099	-0.119339
O	1.570031	-0.671497	-1.797110
H	2.368241	-0.303916	-1.344061
O	1.618091	0.125042	1.697808
H	1.685981	0.043668	2.655965
O	0.548676	-1.995896	0.554028
H	0.836052	-1.748937	-0.340724
O	-2.259598	0.957395	1.866469
H	-2.315373	0.069075	1.431560
H	-2.111944	0.774541	2.801471
O	-2.492608	-0.414632	-1.958409
H	-1.754007	0.224693	-1.940582
H	-3.285158	0.130491	-1.916855
O	-0.259520	1.214880	-1.609254
H	-0.058992	1.945235	-2.205488
H	0.452086	0.532526	-1.754025
H	1.220602	-0.728629	1.362180

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	0.962802
O1	H3	0.991222
H4	O9	1.026690
H5	O13	0.962644
H6	O17	0.977858
O7	H11	0.962628
O7	H8	0.974089
O9	H10	1.040902
O9	H12	1.021078
O13	H14	0.988690
O15	H16	0.964000
O15	H28	0.999699
O17	H18	0.971676
O19	H21	0.964088
O19	H20	0.990641
O22	H23	0.977029
O22	H24	0.962819
O25	H26	0.963911
O25	H27	0.996468

Solvation input


CPCM Dielectric	-0.14142465Eh
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	-687.05063896	Eh
Nuclear Repulsion	630.61596904	Eh
Electronic Energy	-1317.66660799	Eh
One Electron Energy	-2188.80626489	Eh
Two Electron Energy	871.13965690	Eh
Potential Energy	-1369.65564908	Eh
Kinetic Energy	682.60501012	Eh
Virial Ratio	2.00651274

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.02519	-0.11143	-0.08624
y	-0.55911	0.72614	0.16703
z	0.00823	0.35246	0.36069
μ [Debye]			1.03383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05063896	Eh
Dispersion correction	-0.01125307	Eh
Final Single Point Energy	-686.97888505	Eh
CPCM Dielectric	-0.14142465	Eh
Nuclear Repulsion	630.61596904	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF63_orca
O	-2.168514	-1.349422	0.527276
H	-2.824804	-2.026902	0.720389
H	-2.335783	-1.063976	-0.407102
H	0.608334	1.168572	1.253931
H	1.855868	-0.936000	-2.677461
H	-0.414461	-1.826975	0.560321
O	3.563316	0.375024	-0.325521
H	3.049229	0.328675	0.500563
O	-0.109977	1.801932	0.883826
H	-1.010163	1.496876	1.308187
H	4.255273	-0.285600	-0.218634
H	-0.169634	1.621099	-0.119339
O	1.570031	-0.671497	-1.797110
H	2.368241	-0.303916	-1.344061
O	1.618091	0.125042	1.697808
H	1.685981	0.043668	2.655965
O	0.548676	-1.995896	0.554028
H	0.836052	-1.748937	-0.340724
O	-2.259598	0.957395	1.866469
H	-2.315373	0.069075	1.431560
H	-2.111944	0.774541	2.801471
O	-2.492608	-0.414632	-1.958409
H	-1.754007	0.224693	-1.940582
H	-3.285158	0.130491	-1.916855
O	-0.259520	1.214880	-1.609254
H	-0.058992	1.945235	-2.205488
H	0.452086	0.532526	-1.754025
H	1.220602	-0.728629	1.362180

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	0.962802
O1	H3	0.991222
H4	O9	1.026690
H5	O13	0.962644
H6	O17	0.977858
O7	H11	0.962628
O7	H8	0.974089
O9	H10	1.040902
O9	H12	1.021078
O13	H14	0.988690
O15	H16	0.964000
O15	H28	0.999699
O17	H18	0.971676
O19	H21	0.964088
O19	H20	0.990641
O22	H23	0.977029
O22	H24	0.962819
O25	H26	0.963911
O25	H27	0.996468

Solvation input


CPCM Dielectric	-0.14142413Eh
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	-687.05060430	Eh
Nuclear Repulsion	630.61596904	Eh
Electronic Energy	-1317.66657333	Eh
One Electron Energy	-2188.80442031	Eh
Two Electron Energy	871.13784698	Eh
Potential Energy	-1369.65331003	Eh
Kinetic Energy	682.60270573	Eh
Virial Ratio	2.00651609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.02519	-0.11171	-0.08652
y	-0.55911	0.72634	0.16722
z	0.00823	0.35254	0.36077
μ [Debye]			1.03437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0506043	Eh
Dispersion correction	-0.01125307	Eh
Final Single Point Energy	-686.97885039	Eh
CPCM Dielectric	-0.14142413	Eh
Nuclear Repulsion	630.61596904	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF63_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497444
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