/9H2O/9Agua-solo/basicity/water CONF187

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF187_orca
O	0.192024	-2.432697	-0.233367
H	1.071353	-2.019792	-0.324264
H	-0.181785	-2.021908	0.559597
H	0.587604	1.458302	0.288625
H	3.249343	-1.366162	-1.053661
H	-3.665683	-2.171799	0.465578
O	3.506686	2.714925	1.780521
H	4.086615	3.264770	1.242150
O	-0.459793	1.484965	0.482142
H	-0.731809	0.653713	0.998257
H	2.931006	3.340466	2.231303
H	-0.946110	1.450058	-0.419804
O	2.672355	-1.181008	-0.302790
H	3.162575	-1.489952	0.468812
O	1.945335	1.465919	-0.049148
H	2.261327	0.541628	-0.123368
O	-3.409567	-1.268407	0.245125
H	-2.916968	-1.351755	-0.595225
O	-1.215430	-0.671260	1.674512
H	-1.395431	-0.601147	2.618495
H	-2.080166	-0.889699	1.241558
O	-1.632807	-1.378089	-1.898585
H	-0.903543	-1.791105	-1.375015
H	-1.726718	-1.901834	-2.701148
O	-1.645364	1.314000	-1.769945
H	-2.578019	1.513955	-1.619452
H	-1.620477	0.340761	-1.927182
H	2.504046	1.901031	0.638059

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	0.968128
O1	H2	0.975691
H4	O9	1.065458
H5	O13	0.964886
H6	O17	0.964527
O7	H8	0.963582
O7	H11	0.962244
O9	H12	1.025295
O9	H10	1.015553
O13	H14	0.964952
O15	H16	0.979629
O15	H28	0.986780
O17	H18	0.977645
O19	H20	0.963546
O19	H21	0.991430
O22	H23	0.988197
O22	H24	0.962931
O25	H27	0.986173
O25	H26	0.965648

Solvation input


CPCM Dielectric	-0.13860856Eh
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	-687.03996225	Eh
Nuclear Repulsion	597.21987207	Eh
Electronic Energy	-1284.25983432	Eh
One Electron Energy	-2123.52913779	Eh
Two Electron Energy	839.26930347	Eh
Potential Energy	-1369.65242554	Eh
Kinetic Energy	682.61246329	Eh
Virial Ratio	2.00648611

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99718	0.42231	1.41948
y	-1.02785	0.55583	-0.47201
z	0.63227	0.21088	0.84315
μ [Debye]			4.36468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03996225	Eh
Dispersion correction	-0.01005799	Eh
Final Single Point Energy	-686.97415211	Eh
CPCM Dielectric	-0.13860856	Eh
Nuclear Repulsion	597.21987207	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF187_orca
O	0.187892	-2.434652	-0.231824
H	1.067643	-2.022630	-0.324581
H	-0.183897	-2.022099	0.561255
H	0.588250	1.462168	0.288220
H	3.243592	-1.361644	-1.056170
H	-3.661777	-2.169914	0.469959
O	3.503403	2.711650	1.779940
H	4.086553	3.265680	1.250534
O	-0.458385	1.486633	0.482240
H	-0.728807	0.654525	0.997298
H	2.928545	3.336784	2.233519
H	-0.944173	1.449088	-0.419786
O	2.671858	-1.177621	-0.302211
H	3.166425	-1.487371	0.465046
O	1.945350	1.465802	-0.050601
H	2.259081	0.540671	-0.125392
O	-3.406754	-1.269217	0.244821
H	-2.916173	-1.357523	-0.595866
O	-1.213986	-0.669728	1.671241
H	-1.394564	-0.595789	2.614680
H	-2.078498	-0.887518	1.238422
O	-1.635298	-1.380633	-1.898721
H	-0.901507	-1.786983	-1.374346
H	-1.726608	-1.905946	-2.699734
O	-1.642497	1.310412	-1.768740
H	-2.572347	1.518677	-1.621840
H	-1.626788	0.337098	-1.923177
H	2.504101	1.897971	0.637712

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	0.968195
O1	H2	0.975873
H4	O9	1.064747
H5	O13	0.963949
H6	O17	0.962797
O7	H8	0.962956
O7	H11	0.962802
O9	H12	1.025208
O9	H10	1.015291
O13	H14	0.963963
O15	H16	0.979739
O15	H28	0.986280
O17	H18	0.977355
O19	H20	0.963407
O19	H21	0.991033
O22	H23	0.989211
O22	H24	0.962244
O25	H27	0.985615
O25	H26	0.964145

Solvation input


CPCM Dielectric	-0.13852246Eh
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	-687.04001857	Eh
Nuclear Repulsion	597.50824294	Eh
Electronic Energy	-1284.54826152	Eh
One Electron Energy	-2124.09610987	Eh
Two Electron Energy	839.54784835	Eh
Potential Energy	-1369.67210380	Eh
Kinetic Energy	682.63208523	Eh
Virial Ratio	2.00645726

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.00198	0.42151	1.42349
y	-1.01316	0.55240	-0.46076
z	0.63834	0.21121	0.84955
μ [Debye]			4.37334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04001857	Eh
Dispersion correction	-0.01006579	Eh
Final Single Point Energy	-686.97416779	Eh
CPCM Dielectric	-0.13852246	Eh
Nuclear Repulsion	597.50824294	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF187_orca
O	0.187892	-2.434652	-0.231824
H	1.067643	-2.022630	-0.324581
H	-0.183897	-2.022099	0.561255
H	0.588250	1.462168	0.288220
H	3.243592	-1.361644	-1.056170
H	-3.661777	-2.169914	0.469959
O	3.503403	2.711650	1.779940
H	4.086553	3.265680	1.250534
O	-0.458385	1.486633	0.482240
H	-0.728807	0.654525	0.997298
H	2.928545	3.336784	2.233519
H	-0.944173	1.449088	-0.419786
O	2.671858	-1.177621	-0.302211
H	3.166425	-1.487371	0.465046
O	1.945350	1.465802	-0.050601
H	2.259081	0.540671	-0.125392
O	-3.406754	-1.269217	0.244821
H	-2.916173	-1.357523	-0.595866
O	-1.213986	-0.669728	1.671241
H	-1.394564	-0.595789	2.614680
H	-2.078498	-0.887518	1.238422
O	-1.635298	-1.380633	-1.898721
H	-0.901507	-1.786983	-1.374346
H	-1.726608	-1.905946	-2.699734
O	-1.642497	1.310412	-1.768740
H	-2.572347	1.518677	-1.621840
H	-1.626788	0.337098	-1.923177
H	2.504101	1.897971	0.637712

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	0.968195
O1	H2	0.975873
H4	O9	1.064747
H5	O13	0.963949
H6	O17	0.962797
O7	H8	0.962956
O7	H11	0.962802
O9	H12	1.025208
O9	H10	1.015291
O13	H14	0.963963
O15	H16	0.979739
O15	H28	0.986280
O17	H18	0.977355
O19	H20	0.963407
O19	H21	0.991033
O22	H23	0.989211
O22	H24	0.962244
O25	H27	0.985615
O25	H26	0.964145

Solvation input


CPCM Dielectric	-0.13852343Eh
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	-687.03996858	Eh
Nuclear Repulsion	597.50824294	Eh
Electronic Energy	-1284.54821152	Eh
One Electron Energy	-2124.09350246	Eh
Two Electron Energy	839.54529094	Eh
Potential Energy	-1369.66884522	Eh
Kinetic Energy	682.62887664	Eh
Virial Ratio	2.00646192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.00198	0.42118	1.42316
y	-1.01316	0.55212	-0.46104
z	0.63834	0.21106	0.84940
μ [Debye]			4.37264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03996858	Eh
Dispersion correction	-0.01006579	Eh
Final Single Point Energy	-686.97411779	Eh
CPCM Dielectric	-0.13852343	Eh
Nuclear Repulsion	597.50824294	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF187_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497392
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