/9H2O/9Agua-solo/basicity/water CONF1

Title:	/9H2O/9Agua-solo/basicity/water CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497313
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF1_orca
O	-2.319007	-1.273302	-0.528840
H	-2.510012	-0.360919	-0.215112
H	-3.165527	-1.740998	-0.542903
H	2.088853	1.087235	0.626102
H	1.033117	-1.914902	-0.077519
H	-1.055945	-1.780021	0.515683
O	-2.429301	1.293120	0.356104
H	-1.778006	1.667633	-0.266612
O	1.291901	1.740096	0.774082
H	0.631201	1.292642	1.440440
H	-3.205798	1.860209	0.295532
H	0.771572	1.828335	-0.102847
O	1.696410	-1.742207	-0.787317
H	2.074926	-2.597981	-1.019254
O	3.193590	0.134135	0.405529
H	2.730444	-0.629390	-0.031107
O	-0.247197	-1.897281	1.072782
H	-0.387286	-2.707202	1.575533
O	-0.406970	0.593605	2.255015
H	-1.223925	0.901467	1.823779
H	-0.323830	-0.340178	1.964050
O	-0.268926	-0.518488	-2.418020
H	-1.056201	-0.853641	-1.957963
H	0.469908	-0.979180	-1.974895
O	-0.205165	1.874034	-1.278650
H	-0.062257	2.569305	-1.931167
H	-0.193455	1.005187	-1.770500
H	3.499631	-0.180043	1.281109

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	0.983540
O1	H3	0.967230
H4	O9	1.040797
H5	O13	0.986709
H6	O17	0.989031
O7	H8	0.975818
O7	H11	0.963435
O9	H10	1.039602
O9	H12	1.023491
O13	H14	0.964063
O15	H28	0.979290
O15	H16	0.994045
O17	H18	0.963512
O19	H20	0.973735
O19	H21	0.981592
O22	H23	0.971484
O22	H24	0.976971
O25	H26	0.964159
O25	H27	0.998473

Solvation input


CPCM Dielectric	-0.13623547Eh
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	-687.05617721	Eh
Nuclear Repulsion	641.40226175	Eh
Electronic Energy	-1328.45843896	Eh
One Electron Energy	-2210.24973582	Eh
Two Electron Energy	881.79129686	Eh
Potential Energy	-1369.56509998	Eh
Kinetic Energy	682.50892276	Eh
Virial Ratio	2.00666256

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90854	0.37774	-1.53080
y	-1.90467	0.45992	-1.44475
z	-0.04337	0.31156	0.26819
μ [Debye]			5.39351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05617721	Eh
Dispersion correction	-0.01160524	Eh
Final Single Point Energy	-686.98054661	Eh
CPCM Dielectric	-0.13623547	Eh
Nuclear Repulsion	641.40226175	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF1_orca
O	-2.317053	-1.272743	-0.536340
H	-2.509104	-0.363208	-0.217765
H	-3.158496	-1.741090	-0.541787
H	2.091681	1.094170	0.625178
H	1.028377	-1.911919	-0.076155
H	-1.059217	-1.783415	0.516293
O	-2.427559	1.293408	0.358648
H	-1.776696	1.667319	-0.264064
O	1.291624	1.739670	0.777271
H	0.635942	1.279435	1.436678
H	-3.204974	1.858134	0.297668
H	0.771000	1.829782	-0.097985
O	1.696013	-1.738434	-0.780503
H	2.072321	-2.594515	-1.010884
O	3.190990	0.136684	0.400055
H	2.738648	-0.625870	-0.040461
O	-0.253669	-1.895368	1.076266
H	-0.389961	-2.706584	1.577139
O	-0.407921	0.595615	2.255969
H	-1.224671	0.902321	1.822910
H	-0.328675	-0.340176	1.969469
O	-0.264958	-0.517371	-2.414165
H	-1.051700	-0.858873	-1.957216
H	0.475113	-0.975600	-1.973214
O	-0.204996	1.873037	-1.279482
H	-0.058613	2.568011	-1.930622
H	-0.193505	1.005570	-1.771741
H	3.482822	-0.186757	1.261845

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	0.982663
O1	H3	0.963019
H4	O9	1.039179
H5	O13	0.985871
H6	O17	0.987426
O7	H8	0.975296
O7	H11	0.962813
O9	H10	1.037571
O9	H12	1.022371
O13	H14	0.963098
O15	H28	0.965641
O15	H16	0.990028
O17	H18	0.963079
O19	H20	0.974007
O19	H21	0.981869
O22	H23	0.971797
O22	H24	0.975765
O25	H26	0.963535
O25	H27	0.997472

Solvation input


CPCM Dielectric	-0.13610682Eh
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	-687.05655950	Eh
Nuclear Repulsion	641.83479985	Eh
Electronic Energy	-1328.89135935	Eh
One Electron Energy	-2211.06624790	Eh
Two Electron Energy	882.17488855	Eh
Potential Energy	-1369.63034863	Eh
Kinetic Energy	682.57378914	Eh
Virial Ratio	2.00656745

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90116	0.37975	-1.52142
y	-1.93246	0.45946	-1.47300
z	-0.06150	0.31452	0.25303
μ [Debye]			5.42092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0565595	Eh
Dispersion correction	-0.01161504	Eh
Final Single Point Energy	-686.98093463	Eh
CPCM Dielectric	-0.13610682	Eh
Nuclear Repulsion	641.83479985	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF1_orca
O	-2.315177	-1.273487	-0.544652
H	-2.507117	-0.365071	-0.224443
H	-3.154785	-1.743168	-0.542734
H	2.089156	1.094283	0.630825
H	1.029069	-1.908115	-0.070366
H	-1.062824	-1.784432	0.518777
O	-2.424498	1.292894	0.362386
H	-1.775132	1.666892	-0.261482
O	1.291361	1.741940	0.778607
H	0.631923	1.287610	1.436983
H	-3.203223	1.855606	0.302334
H	0.773200	1.829672	-0.097026
O	1.693520	-1.738907	-0.778079
H	2.068452	-2.596664	-1.003267
O	3.189743	0.140392	0.391715
H	2.736355	-0.619779	-0.048229
O	-0.259064	-1.896761	1.079860
H	-0.394987	-2.708904	1.578995
O	-0.405925	0.593787	2.257121
H	-1.222812	0.901346	1.824250
H	-0.329991	-0.342459	1.970858
O	-0.261538	-0.516716	-2.413136
H	-1.048268	-0.859828	-1.957146
H	0.479047	-0.972984	-1.971988
O	-0.204859	1.873270	-1.280879
H	-0.055025	2.567435	-1.931797
H	-0.192105	1.005416	-1.772084
H	3.478283	-0.192078	1.247564

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	0.982138
O1	H3	0.962053
H4	O9	1.038160
H5	O13	0.985385
H6	O17	0.986642
O7	H8	0.975070
O7	H11	0.962634
O9	H10	1.036693
O9	H12	1.021235
O13	H14	0.962824
O15	H28	0.962429
O15	H16	0.988419
O17	H18	0.962906
O19	H20	0.974307
O19	H21	0.981972
O22	H23	0.971904
O22	H24	0.975325
O25	H26	0.963333
O25	H27	0.997304

Solvation input


CPCM Dielectric	-0.13625003Eh
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	-687.05663049	Eh
Nuclear Repulsion	641.91310091	Eh
Electronic Energy	-1328.96973141	Eh
One Electron Energy	-2211.19768243	Eh
Two Electron Energy	882.22795103	Eh
Potential Energy	-1369.65076770	Eh
Kinetic Energy	682.59413720	Eh
Virial Ratio	2.00653755

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90395	0.38291	-1.52105
y	-1.93742	0.45773	-1.47969
z	-0.04924	0.31670	0.26747
μ [Debye]			5.43647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05663049	Eh
Dispersion correction	-0.01161745	Eh
Final Single Point Energy	-686.98098986	Eh
CPCM Dielectric	-0.13625003	Eh
Nuclear Repulsion	641.91310091	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF1_orca
O	-2.313399	-1.274558	-0.551210
H	-2.505756	-0.367448	-0.228680
H	-3.152301	-1.745407	-0.546938
H	2.090050	1.100359	0.622178
H	1.025772	-1.908448	-0.068506
H	-1.064602	-1.785928	0.520161
O	-2.422416	1.292055	0.364944
H	-1.773623	1.666935	-0.258801
O	1.291327	1.743592	0.780655
H	0.636086	1.280943	1.437088
H	-3.201494	1.854356	0.306677
H	0.770484	1.837192	-0.091940
O	1.691441	-1.740109	-0.774899
H	2.065590	-2.598689	-0.998172
O	3.190258	0.143432	0.385739
H	2.735026	-0.615430	-0.053813
O	-0.263555	-1.897273	1.084771
H	-0.399814	-2.710032	1.582743
O	-0.406483	0.593815	2.258449
H	-1.222796	0.901102	1.823921
H	-0.331740	-0.343028	1.973586
O	-0.257905	-0.516123	-2.412223
H	-1.045785	-0.858896	-1.957828
H	0.481647	-0.973378	-1.970513
O	-0.205148	1.874037	-1.281587
H	-0.053365	2.567143	-1.933116
H	-0.189137	1.005101	-1.770964
H	3.474433	-0.194166	1.241220

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	0.981772
O1	H3	0.962015
H4	O9	1.037700
H5	O13	0.985111
H6	O17	0.986336
O7	H8	0.974949
O7	H11	0.962569
O9	H10	1.036479
O9	H12	1.020520
O13	H14	0.962807
O15	H28	0.962588
O15	H16	0.988086
O17	H18	0.962871
O19	H20	0.974478
O19	H21	0.982043
O22	H23	0.971969
O22	H24	0.975257
O25	H26	0.963288
O25	H27	0.997395

Solvation input


CPCM Dielectric	-0.13637544Eh
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	-687.05666983	Eh
Nuclear Repulsion	641.85421750	Eh
Electronic Energy	-1328.91088733	Eh
One Electron Energy	-2211.06677364	Eh
Two Electron Energy	882.15588631	Eh
Potential Energy	-1369.64883683	Eh
Kinetic Energy	682.59216700	Eh
Virial Ratio	2.00654051

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90538	0.38459	-1.52079
y	-1.94377	0.45680	-1.48697
z	-0.05362	0.31825	0.26464
μ [Debye]			5.44795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05666983	Eh
Dispersion correction	-0.01161603	Eh
Final Single Point Energy	-686.98100965	Eh
CPCM Dielectric	-0.13637544	Eh
Nuclear Repulsion	641.8542175	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF1_orca
O	-2.313399	-1.274558	-0.551210
H	-2.505756	-0.367448	-0.228680
H	-3.152301	-1.745407	-0.546938
H	2.090050	1.100359	0.622178
H	1.025772	-1.908448	-0.068506
H	-1.064602	-1.785928	0.520161
O	-2.422416	1.292055	0.364944
H	-1.773623	1.666935	-0.258801
O	1.291327	1.743592	0.780655
H	0.636086	1.280943	1.437088
H	-3.201494	1.854356	0.306677
H	0.770484	1.837192	-0.091940
O	1.691441	-1.740109	-0.774899
H	2.065590	-2.598689	-0.998172
O	3.190258	0.143432	0.385739
H	2.735026	-0.615430	-0.053813
O	-0.263555	-1.897273	1.084771
H	-0.399814	-2.710032	1.582743
O	-0.406483	0.593815	2.258449
H	-1.222796	0.901102	1.823921
H	-0.331740	-0.343028	1.973586
O	-0.257905	-0.516123	-2.412223
H	-1.045785	-0.858896	-1.957828
H	0.481647	-0.973378	-1.970513
O	-0.205148	1.874037	-1.281587
H	-0.053365	2.567143	-1.933116
H	-0.189137	1.005101	-1.770964
H	3.474433	-0.194166	1.241220

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	0.981772
O1	H3	0.962015
H4	O9	1.037700
H5	O13	0.985111
H6	O17	0.986336
O7	H8	0.974949
O7	H11	0.962569
O9	H10	1.036479
O9	H12	1.020520
O13	H14	0.962807
O15	H28	0.962588
O15	H16	0.988086
O17	H18	0.962871
O19	H20	0.974478
O19	H21	0.982043
O22	H23	0.971969
O22	H24	0.975257
O25	H26	0.963288
O25	H27	0.997395

Solvation input


CPCM Dielectric	-0.13636440Eh
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	-687.05668390	Eh
Nuclear Repulsion	641.85421750	Eh
Electronic Energy	-1328.91090140	Eh
One Electron Energy	-2211.06685376	Eh
Two Electron Energy	882.15595237	Eh
Potential Energy	-1369.64917397	Eh
Kinetic Energy	682.59249008	Eh
Virial Ratio	2.00654006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90538	0.38455	-1.52083
y	-1.94377	0.45678	-1.48699
z	-0.05362	0.31808	0.26446
μ [Debye]			5.44799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0566839	Eh
Dispersion correction	-0.01161603	Eh
Final Single Point Energy	-686.98102371	Eh
CPCM Dielectric	-0.1363644	Eh
Nuclear Repulsion	641.8542175	Eh

Report data

This HTML file

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

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