/9H2O/9Agua-solo/basicity/water CONF207

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF207_orca
O	-3.623771	-1.992005	0.132548
H	-3.599290	-2.894852	-0.202825
H	-3.924921	-2.083966	1.041275
H	2.297956	0.448954	1.078353
H	-2.679293	2.590732	-1.059976
H	0.192782	-2.144531	0.912082
O	-1.042594	-1.133305	0.222734
H	-0.861946	-0.805420	-0.678486
O	1.900084	1.339396	0.722126
H	0.889178	1.360894	0.961950
H	-1.974866	-1.447956	0.209498
H	1.964712	1.319953	-0.301787
O	-1.716898	2.523264	-1.035237
H	-1.391927	3.373165	-1.356424
O	2.855327	-0.827863	1.556773
H	2.138213	-1.517337	1.507230
O	0.904448	-2.624809	1.390458
H	1.192711	-3.317312	0.782149
O	-0.564073	1.340897	1.257785
H	-0.979880	1.889902	0.565965
H	-0.812680	0.421787	1.003683
O	-0.523458	0.298618	-2.143843
H	-0.855657	0.080344	-3.021068
H	-1.025500	1.090756	-1.859293
O	1.993791	1.246399	-1.821511
H	2.615903	0.548762	-2.058199
H	1.106521	0.879720	-2.042193
H	3.062255	-0.736031	2.494260

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	0.961734
O1	H2	0.963435
H4	O9	1.038310
H5	O13	0.965074
H6	O17	0.982842
O7	H11	0.984028
O7	H8	0.975879
O9	H12	1.026135
O9	H10	1.039187
O13	H14	0.964935
O15	H16	0.996033
O15	H28	0.964435
O17	H18	0.965762
O19	H21	0.985463
O19	H20	0.976175
O22	H23	0.963080
O22	H24	0.980050
O25	H26	0.964231
O25	H27	0.985090

Solvation input


CPCM Dielectric	-0.14225184Eh
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	-687.04278638	Eh
Nuclear Repulsion	603.37894310	Eh
Electronic Energy	-1290.42172948	Eh
One Electron Energy	-2135.66239778	Eh
Two Electron Energy	845.24066830	Eh
Potential Energy	-1369.65034640	Eh
Kinetic Energy	682.60756002	Eh
Virial Ratio	2.00649748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.50792	0.17145	-2.33648
y	-1.07751	0.59683	-0.48068
z	-2.16631	-0.15669	-2.32300
μ [Debye]			8.46328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04278638	Eh
Dispersion correction	-0.01015647	Eh
Final Single Point Energy	-686.97592191	Eh
CPCM Dielectric	-0.14225184	Eh
Nuclear Repulsion	603.3789431	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF207_orca
O	-3.622822	-1.991064	0.133384
H	-3.593775	-2.893539	-0.200896
H	-3.923231	-2.085563	1.042993
H	2.291281	0.445680	1.079710
H	-2.676870	2.589873	-1.058635
H	0.179348	-2.149430	0.929486
O	-1.041246	-1.131661	0.222601
H	-0.857346	-0.804047	-0.677932
O	1.899501	1.337941	0.721662
H	0.888230	1.363059	0.958545
H	-1.972671	-1.448634	0.205613
H	1.967344	1.316265	-0.302082
O	-1.716094	2.523670	-1.033307
H	-1.394247	3.370876	-1.359766
O	2.855301	-0.828158	1.555986
H	2.140355	-1.518323	1.505315
O	0.908002	-2.624007	1.387862
H	1.191631	-3.304899	0.769214
O	-0.564177	1.341291	1.258438
H	-0.983705	1.887981	0.567421
H	-0.811723	0.421661	1.005699
O	-0.523693	0.299263	-2.142774
H	-0.854700	0.079862	-3.020011
H	-1.023139	1.093922	-1.860892
O	1.994857	1.244941	-1.822126
H	2.616475	0.547375	-2.058144
H	1.106984	0.879465	-2.043045
H	3.057243	-0.735652	2.493688

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	0.962582
O1	H2	0.962833
H4	O9	1.038181
H5	O13	0.963387
H6	O17	0.982990
O7	H11	0.984029
O7	H8	0.975761
O9	H12	1.026218
O9	H10	1.038948
O13	H14	0.963286
O15	H16	0.995009
O15	H28	0.963651
O17	H18	0.962697
O19	H21	0.985330
O19	H20	0.975899
O22	H23	0.962937
O22	H24	0.979993
O25	H26	0.963697
O25	H27	0.985239

Solvation input


CPCM Dielectric	-0.14223728Eh
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	-687.04286062	Eh
Nuclear Repulsion	603.55952172	Eh
Electronic Energy	-1290.60238234	Eh
One Electron Energy	-2135.99774822	Eh
Two Electron Energy	845.39536588	Eh
Potential Energy	-1369.66564411	Eh
Kinetic Energy	682.62278350	Eh
Virial Ratio	2.00647514

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.52537	0.17151	-2.35385
y	-1.08170	0.59653	-0.48517
z	-2.16605	-0.15860	-2.32465
μ [Debye]			8.49889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04286062	Eh
Dispersion correction	-0.01016156	Eh
Final Single Point Energy	-686.97599485	Eh
CPCM Dielectric	-0.14223728	Eh
Nuclear Repulsion	603.55952172	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF207_orca
O	-3.622125	-1.991446	0.134809
H	-3.586086	-2.893924	-0.198151
H	-3.920291	-2.089083	1.045335
H	2.295657	0.444491	1.075455
H	-2.675211	2.587646	-1.057026
H	0.182336	-2.140397	0.928607
O	-1.041902	-1.129977	0.223781
H	-0.856947	-0.801327	-0.676262
O	1.898695	1.336148	0.721000
H	0.888551	1.356263	0.962176
H	-1.973524	-1.445687	0.206193
H	1.964190	1.317373	-0.303023
O	-1.715117	2.523763	-1.031612
H	-1.396897	3.369148	-1.364020
O	2.851564	-0.830984	1.556853
H	2.135090	-1.519042	1.507648
O	0.904399	-2.624829	1.385120
H	1.192094	-3.292918	0.756629
O	-0.564945	1.342028	1.259188
H	-0.983188	1.888245	0.567222
H	-0.813738	0.422781	1.006603
O	-0.522733	0.299860	-2.141509
H	-0.853100	0.079357	-3.018604
H	-1.022997	1.093971	-1.859632
O	1.996924	1.241604	-1.823007
H	2.618311	0.543379	-2.056537
H	1.108630	0.877184	-2.044020
H	3.049467	-0.735491	2.494788

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	0.963065
O1	H2	0.962615
H4	O9	1.038398
H5	O13	0.962553
H6	O17	0.982066
O7	H11	0.983820
O7	H8	0.975857
O9	H12	1.026287
O9	H10	1.038731
O13	H14	0.962515
O15	H16	0.994575
O15	H28	0.963331
O17	H18	0.961308
O19	H21	0.985247
O19	H20	0.975755
O22	H23	0.962839
O22	H24	0.979965
O25	H26	0.963419
O25	H27	0.985249

Solvation input


CPCM Dielectric	-0.14253846Eh
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	-687.04291290	Eh
Nuclear Repulsion	603.76260423	Eh
Electronic Energy	-1290.80551713	Eh
One Electron Energy	-2136.37587652	Eh
Two Electron Energy	845.57035940	Eh
Potential Energy	-1369.68334105	Eh
Kinetic Energy	682.64042815	Eh
Virial Ratio	2.00644920

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.51284	0.17152	-2.34132
y	-1.06614	0.59715	-0.46899
z	-2.17351	-0.16097	-2.33448
μ [Debye]			8.48805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0429129	Eh
Dispersion correction	-0.01017124	Eh
Final Single Point Energy	-686.97600769	Eh
CPCM Dielectric	-0.14253846	Eh
Nuclear Repulsion	603.76260423	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF207_orca
O	-3.622125	-1.991446	0.134809
H	-3.586086	-2.893924	-0.198151
H	-3.920291	-2.089083	1.045335
H	2.295657	0.444491	1.075455
H	-2.675211	2.587646	-1.057026
H	0.182336	-2.140397	0.928607
O	-1.041902	-1.129977	0.223781
H	-0.856947	-0.801327	-0.676262
O	1.898695	1.336148	0.721000
H	0.888551	1.356263	0.962176
H	-1.973524	-1.445687	0.206193
H	1.964190	1.317373	-0.303023
O	-1.715117	2.523763	-1.031612
H	-1.396897	3.369148	-1.364020
O	2.851564	-0.830984	1.556853
H	2.135090	-1.519042	1.507648
O	0.904399	-2.624829	1.385120
H	1.192094	-3.292918	0.756629
O	-0.564945	1.342028	1.259188
H	-0.983188	1.888245	0.567222
H	-0.813738	0.422781	1.006603
O	-0.522733	0.299860	-2.141509
H	-0.853100	0.079357	-3.018604
H	-1.022997	1.093971	-1.859632
O	1.996924	1.241604	-1.823007
H	2.618311	0.543379	-2.056537
H	1.108630	0.877184	-2.044020
H	3.049467	-0.735491	2.494788

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	0.963065
O1	H2	0.962615
H4	O9	1.038398
H5	O13	0.962553
H6	O17	0.982066
O7	H11	0.983820
O7	H8	0.975857
O9	H12	1.026287
O9	H10	1.038731
O13	H14	0.962515
O15	H16	0.994575
O15	H28	0.963331
O17	H18	0.961308
O19	H21	0.985247
O19	H20	0.975755
O22	H23	0.962839
O22	H24	0.979965
O25	H26	0.963419
O25	H27	0.985249

Solvation input


CPCM Dielectric	-0.14253795Eh
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	-687.04285408	Eh
Nuclear Repulsion	603.76260423	Eh
Electronic Energy	-1290.80545830	Eh
One Electron Energy	-2136.37245751	Eh
Two Electron Energy	845.56699920	Eh
Potential Energy	-1369.67954940	Eh
Kinetic Energy	682.63669533	Eh
Virial Ratio	2.00645462

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.51284	0.17130	-2.34154
y	-1.06614	0.59696	-0.46918
z	-2.17351	-0.16103	-2.33453
μ [Debye]			8.48861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04285408	Eh
Dispersion correction	-0.01017124	Eh
Final Single Point Energy	-686.97594887	Eh
CPCM Dielectric	-0.14253795	Eh
Nuclear Repulsion	603.76260423	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF207_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497408
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 )
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