/9H2O/9Agua-solo/basicity/water CONF213

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF213_orca
O	-2.308896	-1.949187	-3.588578
H	-3.188188	-2.027782	-3.970718
H	-2.094401	-2.842354	-3.299032
H	0.978120	0.796484	-0.483314
H	3.516292	-1.790634	1.504325
H	-3.451427	-0.541338	-1.064566
O	2.073507	0.475435	3.372411
H	1.726817	-0.214193	3.946402
O	0.598258	1.746765	-0.270143
H	0.339311	1.723578	0.728161
H	2.547859	-0.006488	2.666975
H	-0.269165	1.861437	-0.814097
O	3.337891	-0.867951	1.291328
H	4.198607	-0.491794	1.075831
O	1.425332	-0.581544	-0.684272
H	0.658684	-1.070144	-0.297076
O	-2.525118	-0.522240	-1.327393
H	-2.473190	-1.040696	-2.167277
O	-0.035081	1.569695	2.172529
H	0.746421	1.180769	2.645610
H	-0.176027	2.436621	2.570431
O	-0.781178	-1.652049	0.472704
H	-0.811875	-1.067041	1.236912
H	-1.456913	-1.288138	-0.136822
O	-1.551115	1.970992	-1.592254
H	-1.323257	2.089004	-2.521183
H	-1.956628	1.072451	-1.537456
H	2.154182	-0.715396	-0.043849

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	0.963116
O1	H2	0.961958
H4	O9	1.045357
H5	O13	0.963607
H6	O17	0.963063
O7	H8	0.961897
O7	H11	0.977190
O9	H10	1.031602
O9	H12	1.030271
O13	H14	0.963725
O15	H28	0.979429
O15	H16	0.988129
O17	H18	0.988382
O19	H20	0.992882
O19	H21	0.964237
O22	H23	0.962907
O22	H24	0.980087
O25	H26	0.963719
O25	H27	0.987330

Solvation input


CPCM Dielectric	-0.14428110Eh
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	-687.03707268	Eh
Nuclear Repulsion	586.41185803	Eh
Electronic Energy	-1273.44893070	Eh
One Electron Energy	-2102.27462647	Eh
Two Electron Energy	828.82569576	Eh
Potential Energy	-1369.68828520	Eh
Kinetic Energy	682.65121253	Eh
Virial Ratio	2.00642475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68488	0.21277	-0.47211
y	-1.93287	0.29762	-1.63525
z	0.30083	-0.23912	0.06171
μ [Debye]			4.32907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03707268	Eh
Dispersion correction	-0.00970162	Eh
Final Single Point Energy	-686.97413396	Eh
CPCM Dielectric	-0.1442811	Eh
Nuclear Repulsion	586.41185803	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF213_orca
O	-2.310459	-1.947353	-3.590407
H	-3.191715	-2.025485	-3.970199
H	-2.097416	-2.840801	-3.300852
H	0.978582	0.795649	-0.482226
H	3.516322	-1.790155	1.506452
H	-3.451157	-0.544107	-1.065680
O	2.073321	0.476223	3.373230
H	1.727485	-0.213760	3.948116
O	0.597650	1.745724	-0.269440
H	0.338128	1.723231	0.728647
H	2.547899	-0.005482	2.667756
H	-0.269269	1.859641	-0.814181
O	3.338077	-0.867530	1.292831
H	4.198928	-0.491566	1.077407
O	1.426537	-0.581654	-0.684654
H	0.659856	-1.070727	-0.298165
O	-2.524835	-0.523472	-1.328662
H	-2.472708	-1.041528	-2.168856
O	-0.034380	1.571097	2.173429
H	0.746818	1.181764	2.646431
H	-0.172536	2.438565	2.569078
O	-0.780041	-1.651106	0.470142
H	-0.811056	-1.067817	1.235725
H	-1.456370	-1.286335	-0.138173
O	-1.551877	1.969239	-1.591759
H	-1.323513	2.086058	-2.520607
H	-1.958228	1.071041	-1.536220
H	2.154788	-0.715085	-0.043548

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	0.963057
O1	H2	0.962787
H4	O9	1.045481
H5	O13	0.963661
H6	O17	0.963150
O7	H8	0.962379
O7	H11	0.977219
O9	H10	1.031521
O9	H12	1.030179
O13	H14	0.963754
O15	H28	0.979372
O15	H16	0.988112
O17	H18	0.988446
O19	H20	0.992765
O19	H21	0.963393
O22	H23	0.962967
O22	H24	0.980064
O25	H26	0.963616
O25	H27	0.987403

Solvation input


CPCM Dielectric	-0.14434203Eh
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	-687.03710656	Eh
Nuclear Repulsion	586.42988690	Eh
Electronic Energy	-1273.46699346	Eh
One Electron Energy	-2102.31008936	Eh
Two Electron Energy	828.84309590	Eh
Potential Energy	-1369.68917132	Eh
Kinetic Energy	682.65206476	Eh
Virial Ratio	2.00642354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68588	0.21190	-0.47398
y	-1.93609	0.29560	-1.64049
z	0.30503	-0.23901	0.06602
μ [Debye]			4.34359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03710656	Eh
Dispersion correction	-0.00970282	Eh
Final Single Point Energy	-686.97414809	Eh
CPCM Dielectric	-0.14434203	Eh
Nuclear Repulsion	586.4298869	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF213_orca
O	-2.310459	-1.947353	-3.590407
H	-3.191715	-2.025485	-3.970199
H	-2.097416	-2.840801	-3.300852
H	0.978582	0.795649	-0.482226
H	3.516322	-1.790155	1.506452
H	-3.451157	-0.544107	-1.065680
O	2.073321	0.476223	3.373230
H	1.727485	-0.213760	3.948116
O	0.597650	1.745724	-0.269440
H	0.338128	1.723231	0.728647
H	2.547899	-0.005482	2.667756
H	-0.269269	1.859641	-0.814181
O	3.338077	-0.867530	1.292831
H	4.198928	-0.491566	1.077407
O	1.426537	-0.581654	-0.684654
H	0.659856	-1.070727	-0.298165
O	-2.524835	-0.523472	-1.328662
H	-2.472708	-1.041528	-2.168856
O	-0.034380	1.571097	2.173429
H	0.746818	1.181764	2.646431
H	-0.172536	2.438565	2.569078
O	-0.780041	-1.651106	0.470142
H	-0.811056	-1.067817	1.235725
H	-1.456370	-1.286335	-0.138173
O	-1.551877	1.969239	-1.591759
H	-1.323513	2.086058	-2.520607
H	-1.958228	1.071041	-1.536220
H	2.154788	-0.715085	-0.043548

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	0.963057
O1	H2	0.962787
H4	O9	1.045481
H5	O13	0.963661
H6	O17	0.963150
O7	H8	0.962379
O7	H11	0.977219
O9	H10	1.031521
O9	H12	1.030179
O13	H14	0.963754
O15	H28	0.979372
O15	H16	0.988112
O17	H18	0.988446
O19	H20	0.992765
O19	H21	0.963393
O22	H23	0.962967
O22	H24	0.980064
O25	H26	0.963616
O25	H27	0.987403

Solvation input


CPCM Dielectric	-0.14433643Eh
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	-687.03711481	Eh
Nuclear Repulsion	586.42988690	Eh
Electronic Energy	-1273.46700171	Eh
One Electron Energy	-2102.31003626	Eh
Two Electron Energy	828.84303455	Eh
Potential Energy	-1369.68920468	Eh
Kinetic Energy	682.65208986	Eh
Virial Ratio	2.00642351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68588	0.21180	-0.47409
y	-1.93609	0.29535	-1.64074
z	0.30503	-0.23928	0.06575
μ [Debye]			4.34425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03711481	Eh
Dispersion correction	-0.00970282	Eh
Final Single Point Energy	-686.97415634	Eh
CPCM Dielectric	-0.14433643	Eh
Nuclear Repulsion	586.4298869	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF213_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497410
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