/9H2O/9Agua-solo/basicity/water CONF110

Title:	/9H2O/9Agua-solo/basicity/water CONF110_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497323
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF110_orca
O	-2.668902	0.993348	-3.134141
H	-2.214003	1.570404	-3.756973
H	-3.204138	1.591074	-2.595632
H	1.250349	1.313742	0.180831
H	-0.913118	-1.212923	-0.355367
H	0.895678	-1.968221	0.820736
O	-1.330174	-0.823574	2.795057
H	-1.216291	-1.251856	1.913753
O	0.338398	1.771420	0.112444
H	-0.119004	1.746546	1.055638
H	-2.272474	-0.909153	3.001351
H	-0.196230	1.174536	-0.525585
O	-0.822379	-1.892149	0.349117
H	-1.273406	-2.680799	0.031700
O	2.513763	0.454434	0.093519
H	2.305001	-0.415212	0.529527
O	1.818736	-1.876559	1.135846
H	1.736220	-1.752713	2.086451
O	-0.779255	1.712082	2.337089
H	-0.998875	0.757559	2.535115
H	-0.140044	1.975836	3.011428
O	1.643745	-0.518481	-2.544017
H	1.724737	-1.478407	-2.477073
H	2.140339	-0.182744	-1.780227
O	-0.762243	0.110512	-1.468834
H	-1.458836	0.420234	-2.099928
H	0.038353	-0.140407	-1.990029
H	3.288269	0.809500	0.543027

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	0.963248
O1	H3	0.966305
H4	O9	1.022644
H5	O13	0.982792
H6	O17	0.979659
O7	H8	0.986454
O7	H11	0.968406
O9	H10	1.048547
O9	H12	1.024294
O13	H14	0.962366
O15	H28	0.963322
O15	H16	0.994972
O17	H18	0.962183
O19	H21	0.965862
O19	H20	0.999280
O22	H24	0.970927
O22	H23	0.965660
O25	H26	0.989671
O25	H27	0.987704

Solvation input


CPCM Dielectric	-0.14250561Eh
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	-687.04193708	Eh
Nuclear Repulsion	610.96333027	Eh
Electronic Energy	-1298.00526735	Eh
One Electron Energy	-2149.89618223	Eh
Two Electron Energy	851.89091488	Eh
Potential Energy	-1369.63740692	Eh
Kinetic Energy	682.59546984	Eh
Virial Ratio	2.00651406

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43469	-0.04666	-0.48135
y	-0.40319	0.62273	0.21954
z	0.67218	-0.10052	0.57166
μ [Debye]			1.97982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04193708	Eh
Dispersion correction	-0.01051032	Eh
Final Single Point Energy	-686.97475531	Eh
CPCM Dielectric	-0.14250561	Eh
Nuclear Repulsion	610.96333027	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF110_orca
O	-2.667301	0.993616	-3.130945
H	-2.219660	1.571169	-3.758327
H	-3.203708	1.590737	-2.598126
H	1.252506	1.314385	0.179236
H	-0.910620	-1.211504	-0.353055
H	0.896124	-1.967127	0.823774
O	-1.336629	-0.824911	2.797487
H	-1.217224	-1.250867	1.919922
O	0.339105	1.769875	0.114406
H	-0.120539	1.733595	1.056168
H	-2.277048	-0.903908	2.989447
H	-0.191575	1.176503	-0.530828
O	-0.822514	-1.889796	0.352956
H	-1.271308	-2.679061	0.033619
O	2.515039	0.453388	0.090607
H	2.305833	-0.416118	0.527907
O	1.819112	-1.876094	1.138913
H	1.735513	-1.750181	2.089594
O	-0.780310	1.708100	2.338366
H	-0.999254	0.756130	2.542851
H	-0.141105	1.974607	3.009056
O	1.646092	-0.515703	-2.549377
H	1.719290	-1.473486	-2.479077
H	2.142247	-0.182521	-1.785414
O	-0.759811	0.108751	-1.466839
H	-1.457090	0.418277	-2.096869
H	0.039687	-0.139052	-1.990473
H	3.289334	0.809214	0.539851

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	0.963098
O1	H3	0.963422
H4	O9	1.022729
H5	O13	0.983003
H6	O17	0.979544
O7	H8	0.982760
O7	H11	0.963056
O9	H10	1.048573
O9	H12	1.024714
O13	H14	0.962461
O15	H28	0.963309
O15	H16	0.995509
O17	H18	0.962620
O19	H21	0.964072
O19	H20	0.997997
O22	H24	0.969959
O22	H23	0.963145
O25	H26	0.989415
O25	H27	0.987318

Solvation input


CPCM Dielectric	-0.14258318Eh
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	-687.04194725	Eh
Nuclear Repulsion	611.00935006	Eh
Electronic Energy	-1298.05129732	Eh
One Electron Energy	-2149.94627658	Eh
Two Electron Energy	851.89497926	Eh
Potential Energy	-1369.66408232	Eh
Kinetic Energy	682.62213506	Eh
Virial Ratio	2.00647476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43753	-0.04804	-0.48557
y	-0.39340	0.62479	0.23139
z	0.64775	-0.09975	0.54800
μ [Debye]			1.95177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04194725	Eh
Dispersion correction	-0.01051106	Eh
Final Single Point Energy	-686.9748349	Eh
CPCM Dielectric	-0.14258318	Eh
Nuclear Repulsion	611.00935006	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF110_orca
O	-2.666694	0.993171	-3.128519
H	-2.225595	1.571272	-3.760042
H	-3.204275	1.590214	-2.598837
H	1.252019	1.308251	0.182727
H	-0.908335	-1.209686	-0.350904
H	0.896702	-1.965736	0.828200
O	-1.344426	-0.826766	2.802573
H	-1.218250	-1.250683	1.927288
O	0.340471	1.766855	0.114007
H	-0.119653	1.742722	1.055907
H	-2.286448	-0.897580	2.979573
H	-0.192928	1.167839	-0.524068
O	-0.821440	-1.888014	0.355529
H	-1.268169	-2.677604	0.034080
O	2.516861	0.451202	0.086794
H	2.308672	-0.417954	0.525796
O	1.819757	-1.874935	1.143160
H	1.735236	-1.745875	2.093553
O	-0.779193	1.704138	2.339070
H	-1.001474	0.753912	2.544312
H	-0.140512	1.969130	3.009765
O	1.649035	-0.512082	-2.557199
H	1.714929	-1.469155	-2.483546
H	2.145020	-0.180660	-1.792960
O	-0.756845	0.106217	-1.467358
H	-1.453207	0.419099	-2.096412
H	0.042101	-0.138137	-1.992859
H	3.290789	0.808839	0.535216

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	0.963115
O1	H3	0.962298
H4	O9	1.022722
H5	O13	0.983223
H6	O17	0.979528
O7	H8	0.980688
O7	H11	0.961119
O9	H10	1.048557
O9	H12	1.024927
O13	H14	0.962470
O15	H28	0.963302
O15	H16	0.995740
O17	H18	0.962833
O19	H21	0.963310
O19	H20	0.997227
O22	H24	0.969486
O22	H23	0.962162
O25	H26	0.989204
O25	H27	0.987003

Solvation input


CPCM Dielectric	-0.14272751Eh
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	-687.04191625	Eh
Nuclear Repulsion	610.88982630	Eh
Electronic Energy	-1297.93174255	Eh
One Electron Energy	-2149.68970740	Eh
Two Electron Energy	851.75796485	Eh
Potential Energy	-1369.67910463	Eh
Kinetic Energy	682.63718838	Eh
Virial Ratio	2.00645252

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44977	-0.04828	-0.49805
y	-0.37427	0.62660	0.25233
z	0.64137	-0.09898	0.54240
μ [Debye]			1.97855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04191625	Eh
Dispersion correction	-0.0105071	Eh
Final Single Point Energy	-686.97485834	Eh
CPCM Dielectric	-0.14272751	Eh
Nuclear Repulsion	610.8898263	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF110_orca
O	-2.666297	0.992502	-3.126416
H	-2.229773	1.570727	-3.761104
H	-3.205472	1.589727	-2.598313
H	1.254883	1.308491	0.180078
H	-0.905187	-1.208600	-0.349078
H	0.897399	-1.964413	0.832561
O	-1.353663	-0.827999	2.808750
H	-1.219684	-1.250445	1.934408
O	0.341551	1.764372	0.115795
H	-0.118265	1.731904	1.057234
H	-2.299351	-0.890894	2.971365
H	-0.189926	1.167054	-0.526016
O	-0.819695	-1.886787	0.357802
H	-1.264323	-2.676737	0.034396
O	2.518460	0.449023	0.083635
H	2.309515	-0.418594	0.525307
O	1.820547	-1.873555	1.147364
H	1.735425	-1.741274	2.097295
O	-0.778643	1.701815	2.340573
H	-1.004965	0.753374	2.547967
H	-0.138950	1.965847	3.010716
O	1.650893	-0.508088	-2.564832
H	1.711820	-1.465449	-2.489637
H	2.147533	-0.178204	-1.800410
O	-0.754250	0.105129	-1.466760
H	-1.451397	0.418863	-2.094426
H	0.043507	-0.137356	-1.994674
H	3.292422	0.807538	0.531280

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	0.963185
O1	H3	0.962434
H4	O9	1.022807
H5	O13	0.983324
H6	O17	0.979570
O7	H8	0.980247
O7	H11	0.961626
O9	H10	1.048233
O9	H12	1.025270
O13	H14	0.962448
O15	H28	0.963294
O15	H16	0.995737
O17	H18	0.962867
O19	H21	0.963334
O19	H20	0.996882
O22	H24	0.969441
O22	H23	0.962240
O25	H26	0.989145
O25	H27	0.986868

Solvation input


CPCM Dielectric	-0.14297148Eh
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	-687.04189860	Eh
Nuclear Repulsion	610.68370915	Eh
Electronic Energy	-1297.72560775	Eh
One Electron Energy	-2149.27238441	Eh
Two Electron Energy	851.54677666	Eh
Potential Energy	-1369.68264402	Eh
Kinetic Energy	682.64074542	Eh
Virial Ratio	2.00644725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45334	-0.04843	-0.50177
y	-0.36561	0.62791	0.26229
z	0.62117	-0.09919	0.52198
μ [Debye]			1.95740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0418986	Eh
Dispersion correction	-0.01050181	Eh
Final Single Point Energy	-686.97488573	Eh
CPCM Dielectric	-0.14297148	Eh
Nuclear Repulsion	610.68370915	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF110_orca
O	-2.667049	0.991741	-3.125647
H	-2.230019	1.569832	-3.759993
H	-3.206134	1.589161	-2.596472
H	1.256280	1.305633	0.180480
H	-0.902487	-1.209125	-0.348219
H	0.897779	-1.962651	0.836204
O	-1.361871	-0.828247	2.811226
H	-1.227218	-1.249900	1.936079
O	0.343159	1.761975	0.116922
H	-0.116980	1.728144	1.057820
H	-2.308906	-0.887952	2.971203
H	-0.188205	1.166198	-0.526823
O	-0.817703	-1.886675	0.359268
H	-1.260896	-2.677135	0.035229
O	2.520371	0.447317	0.081096
H	2.312311	-0.420282	0.522899
O	1.820996	-1.871777	1.151092
H	1.735808	-1.737086	2.100587
O	-0.778241	1.700958	2.341578
H	-1.004888	0.752814	2.549497
H	-0.138408	1.965177	3.012105
O	1.650991	-0.504817	-2.570546
H	1.713214	-1.462682	-2.497403
H	2.148505	-0.175765	-1.806063
O	-0.753201	0.104792	-1.466655
H	-1.451389	0.418324	-2.093362
H	0.044133	-0.136405	-1.995841
H	3.294136	0.806382	0.528619

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	0.963109
O1	H3	0.963094
H4	O9	1.022779
H5	O13	0.983260
H6	O17	0.979664
O7	H8	0.980717
O7	H11	0.962306
O9	H10	1.047932
O9	H12	1.025527
O13	H14	0.962418
O15	H28	0.963284
O15	H16	0.995594
O17	H18	0.962777
O19	H21	0.963745
O19	H20	0.996783
O22	H24	0.969654
O22	H23	0.962667
O25	H26	0.989207
O25	H27	0.986892

Solvation input


CPCM Dielectric	-0.14303411Eh
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	-687.04188428	Eh
Nuclear Repulsion	610.49272009	Eh
Electronic Energy	-1297.53460437	Eh
One Electron Energy	-2148.89351599	Eh
Two Electron Energy	851.35891162	Eh
Potential Energy	-1369.67519851	Eh
Kinetic Energy	682.63331423	Eh
Virial Ratio	2.00645818

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44963	-0.04762	-0.49724
y	-0.36268	0.62779	0.26510
z	0.61495	-0.10017	0.51478
μ [Debye]			1.93999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04188428	Eh
Dispersion correction	-0.01049526	Eh
Final Single Point Energy	-686.97489956	Eh
CPCM Dielectric	-0.14303411	Eh
Nuclear Repulsion	610.49272009	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF110_orca
O	-2.667049	0.991741	-3.125647
H	-2.230019	1.569832	-3.759993
H	-3.206134	1.589161	-2.596472
H	1.256280	1.305633	0.180480
H	-0.902487	-1.209125	-0.348219
H	0.897779	-1.962651	0.836204
O	-1.361871	-0.828247	2.811226
H	-1.227218	-1.249900	1.936079
O	0.343159	1.761975	0.116922
H	-0.116980	1.728144	1.057820
H	-2.308906	-0.887952	2.971203
H	-0.188205	1.166198	-0.526823
O	-0.817703	-1.886675	0.359268
H	-1.260896	-2.677135	0.035229
O	2.520371	0.447317	0.081096
H	2.312311	-0.420282	0.522899
O	1.820996	-1.871777	1.151092
H	1.735808	-1.737086	2.100587
O	-0.778241	1.700958	2.341578
H	-1.004888	0.752814	2.549497
H	-0.138408	1.965177	3.012105
O	1.650991	-0.504817	-2.570546
H	1.713214	-1.462682	-2.497403
H	2.148505	-0.175765	-1.806063
O	-0.753201	0.104792	-1.466655
H	-1.451389	0.418324	-2.093362
H	0.044133	-0.136405	-1.995841
H	3.294136	0.806382	0.528619

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	0.963109
O1	H3	0.963094
H4	O9	1.022779
H5	O13	0.983260
H6	O17	0.979664
O7	H8	0.980717
O7	H11	0.962306
O9	H10	1.047932
O9	H12	1.025527
O13	H14	0.962418
O15	H28	0.963284
O15	H16	0.995594
O17	H18	0.962777
O19	H21	0.963745
O19	H20	0.996783
O22	H24	0.969654
O22	H23	0.962667
O25	H26	0.989207
O25	H27	0.986892

Solvation input


CPCM Dielectric	-0.14303344Eh
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	-687.04190599	Eh
Nuclear Repulsion	610.49272009	Eh
Electronic Energy	-1297.53462608	Eh
One Electron Energy	-2148.89472484	Eh
Two Electron Energy	851.36009876	Eh
Potential Energy	-1369.67663557	Eh
Kinetic Energy	682.63472958	Eh
Virial Ratio	2.00645613

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44963	-0.04755	-0.49717
y	-0.36268	0.62776	0.26508
z	0.61495	-0.10019	0.51476
μ [Debye]			1.93982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04190599	Eh
Dispersion correction	-0.01049526	Eh
Final Single Point Energy	-686.97492127	Eh
CPCM Dielectric	-0.14303344	Eh
Nuclear Repulsion	610.49272009	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances