/9H2O/9Agua-solo/basicity/water CONF107

Title:	/9H2O/9Agua-solo/basicity/water CONF107_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497319
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 CONF107_orca
O	-2.556262	-1.168218	0.288466
H	-1.890108	-1.049613	0.993717
H	-2.782003	-2.103174	0.317008
H	1.534116	1.256133	1.070547
H	1.864555	-2.142986	-1.954675
H	1.520194	-2.187766	0.138436
O	-2.383402	3.266273	-1.333334
H	-2.246870	3.809776	-2.116183
O	0.568246	1.568454	1.094691
H	0.080286	0.797418	1.511814
H	-2.316165	3.881053	-0.595857
H	0.211852	1.654119	0.040707
O	1.135363	-2.520667	-1.451651
H	0.377665	-1.920695	-1.625774
O	2.931898	0.529026	1.052033
H	3.328588	0.659325	1.921113
O	1.706782	-1.905598	1.071796
H	2.099879	-2.663937	1.514517
O	-0.477164	-0.656981	2.022229
H	-0.538823	-0.729709	2.981085
H	0.288409	-1.220697	1.752646
O	-0.935569	-0.767610	-1.780387
H	-1.425079	-0.854055	-2.605481
H	-1.590511	-0.945502	-1.054332
O	-0.186115	1.737429	-1.199717
H	-1.002490	2.297684	-1.244679
H	-0.462479	0.827201	-1.477578
H	2.617589	-0.404585	1.055283

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	0.977347
O1	H3	0.962245
H4	O9	1.015398
H5	O13	0.963015
H6	O17	0.992771
O7	H8	0.962751
O7	H11	0.962470
O9	H10	1.003291
O9	H12	1.115902
H12	O25	1.305362
O13	H14	0.982034
O15	H28	0.985104
O15	H16	0.964179
O17	H18	0.962084
O19	H20	0.963585
O19	H21	0.988207
O22	H23	0.963262
O22	H24	0.993856
O25	H26	0.991149
O25	H27	0.991009

Solvation input


CPCM Dielectric	-0.13924837Eh
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	-687.04492264	Eh
Nuclear Repulsion	610.11591938	Eh
Electronic Energy	-1297.16084202	Eh
One Electron Energy	-2148.90848065	Eh
Two Electron Energy	851.74763863	Eh
Potential Energy	-1369.67859674	Eh
Kinetic Energy	682.63367410	Eh
Virial Ratio	2.00646210

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.06854	-0.00844	0.06010
y	-1.00370	0.62223	-0.38148
z	0.92671	0.28508	1.21179
μ [Debye]			3.23276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04492264	Eh
Dispersion correction	-0.0103214	Eh
Final Single Point Energy	-686.97642122	Eh
CPCM Dielectric	-0.13924837	Eh
Nuclear Repulsion	610.11591938	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF107_orca
O	-2.557362	-1.174311	0.286080
H	-1.894933	-1.042512	0.993604
H	-2.769919	-2.112429	0.317854
H	1.536548	1.254912	1.070976
H	1.862273	-2.147543	-1.956092
H	1.515930	-2.189175	0.140258
O	-2.379323	3.266453	-1.332968
H	-2.253233	3.814154	-2.114869
O	0.570289	1.567253	1.094803
H	0.080803	0.796086	1.509623
H	-2.319209	3.883465	-0.596036
H	0.215423	1.656063	0.040756
O	1.133728	-2.521207	-1.449746
H	0.377944	-1.919435	-1.623750
O	2.933909	0.529000	1.050041
H	3.331167	0.664306	1.917398
O	1.707176	-1.904667	1.072209
H	2.097283	-2.664478	1.516103
O	-0.479339	-0.657650	2.020657
H	-0.542590	-0.730121	2.979483
H	0.286644	-1.221490	1.752183
O	-0.936353	-0.767411	-1.780741
H	-1.424895	-0.852606	-2.606553
H	-1.592206	-0.944682	-1.055791
O	-0.184672	1.736977	-1.199147
H	-0.999347	2.299560	-1.244375
H	-0.463651	0.827170	-1.475510
H	2.620303	-0.403591	1.059983

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	0.978148
O1	H3	0.962422
H4	O9	1.015766
H5	O13	0.962699
H6	O17	0.993002
O7	H8	0.962935
O7	H11	0.963009
O9	H10	1.003180
O9	H12	1.115720
H12	O25	1.305367
O13	H14	0.981640
O15	H28	0.983958
O15	H16	0.963551
O17	H18	0.962568
O19	H20	0.963639
O19	H21	0.988293
O22	H23	0.963274
O22	H24	0.993539
O25	H26	0.991081
O25	H27	0.990936

Solvation input


CPCM Dielectric	-0.13908020Eh
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	-687.04488698	Eh
Nuclear Repulsion	610.10468291	Eh
Electronic Energy	-1297.14956989	Eh
One Electron Energy	-2148.89407020	Eh
Two Electron Energy	851.74450032	Eh
Potential Energy	-1369.67813158	Eh
Kinetic Energy	682.63324460	Eh
Virial Ratio	2.00646268

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.05754	-0.00669	0.05085
y	-0.98397	0.62381	-0.36016
z	0.93426	0.28505	1.21931
μ [Debye]			3.23420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04488698	Eh
Dispersion correction	-0.01031946	Eh
Final Single Point Energy	-686.97639176	Eh
CPCM Dielectric	-0.1390802	Eh
Nuclear Repulsion	610.10468291	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF107_orca
O	-2.557074	-1.181264	0.285633
H	-1.891078	-1.049601	0.990119
H	-2.762814	-2.121156	0.313316
H	1.540802	1.254844	1.067373
H	1.856927	-2.153895	-1.956007
H	1.518668	-2.186600	0.141614
O	-2.377019	3.268105	-1.331930
H	-2.257857	3.819349	-2.112693
O	0.574053	1.566989	1.094518
H	0.085255	0.797413	1.512597
H	-2.320498	3.887598	-0.596197
H	0.214571	1.653034	0.042151
O	1.129623	-2.523238	-1.445063
H	0.374958	-1.920816	-1.619859
O	2.937786	0.531768	1.048796
H	3.333536	0.666623	1.916385
O	1.705536	-1.902926	1.075031
H	2.092593	-2.664306	1.519677
O	-0.483145	-0.655783	2.018704
H	-0.549645	-0.729830	2.977213
H	0.282379	-1.220934	1.751327
O	-0.937971	-0.765359	-1.781407
H	-1.426021	-0.850160	-2.607537
H	-1.592920	-0.946686	-1.056887
O	-0.183638	1.738277	-1.197965
H	-0.997675	2.301954	-1.244220
H	-0.462535	0.828986	-1.475739
H	2.625591	-0.400302	1.057477

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	0.978359
O1	H3	0.962545
H4	O9	1.016255
H5	O13	0.962522
H6	O17	0.993307
O7	H8	0.963151
O7	H11	0.963467
O9	H10	1.002976
O9	H12	1.115396
H12	O25	1.305268
O13	H14	0.981318
O15	H28	0.983003
O15	H16	0.963076
O17	H18	0.962924
O19	H20	0.963662
O19	H21	0.988389
O22	H23	0.963263
O22	H24	0.993361
O25	H26	0.991225
O25	H27	0.990834

Solvation input


CPCM Dielectric	-0.13908052Eh
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	-687.04485820	Eh
Nuclear Repulsion	610.03966719	Eh
Electronic Energy	-1297.08452539	Eh
One Electron Energy	-2148.77009590	Eh
Two Electron Energy	851.68557051	Eh
Potential Energy	-1369.67901228	Eh
Kinetic Energy	682.63415408	Eh
Virial Ratio	2.00646130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.05729	-0.00089	0.05640
y	-0.98946	0.62723	-0.36223
z	0.92106	0.28544	1.20650
μ [Debye]			3.20513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0448582	Eh
Dispersion correction	-0.01031645	Eh
Final Single Point Energy	-686.97638226	Eh
CPCM Dielectric	-0.13908052	Eh
Nuclear Repulsion	610.03966719	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF107_orca
O	-2.555005	-1.193002	0.283616
H	-1.889362	-1.056534	0.987687
H	-2.751828	-2.134874	0.310565
H	1.544076	1.254103	1.069394
H	1.852482	-2.159213	-1.952306
H	1.513034	-2.187784	0.145830
O	-2.376604	3.271592	-1.330021
H	-2.259501	3.824461	-2.109957
O	0.577009	1.566652	1.094639
H	0.084765	0.796906	1.507755
H	-2.320598	3.892307	-0.595232
H	0.220646	1.658396	0.041805
O	1.124895	-2.526804	-1.440507
H	0.370888	-1.924187	-1.617062
O	2.941328	0.535314	1.045461
H	3.339847	0.671254	1.911776
O	1.703809	-1.901680	1.077880
H	2.088412	-2.663796	1.523253
O	-0.487565	-0.655294	2.016012
H	-0.556981	-0.728383	2.974364
H	0.279479	-1.219738	1.751441
O	-0.938742	-0.763246	-1.782716
H	-1.425873	-0.847263	-2.609455
H	-1.593810	-0.947283	-1.059074
O	-0.183504	1.740676	-1.197166
H	-0.997059	2.305414	-1.243192
H	-0.463086	0.831210	-1.473495
H	2.631243	-0.397127	1.055125

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	0.978478
O1	H3	0.962595
H4	O9	1.016633
H5	O13	0.962520
H6	O17	0.993463
O7	H8	0.963160
O7	H11	0.963503
O9	H10	1.002735
O9	H12	1.115290
H12	O25	1.305816
O13	H14	0.981247
O15	H28	0.982696
O15	H16	0.963223
O17	H18	0.962859
O19	H20	0.963638
O19	H21	0.988408
O22	H23	0.963251
O22	H24	0.993298
O25	H26	0.991423
O25	H27	0.990784

Solvation input


CPCM Dielectric	-0.13899202Eh
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	-687.04484966	Eh
Nuclear Repulsion	609.90260193	Eh
Electronic Energy	-1296.94745159	Eh
One Electron Energy	-2148.50038086	Eh
Two Electron Energy	851.55292928	Eh
Potential Energy	-1369.67760351	Eh
Kinetic Energy	682.63275385	Eh
Virial Ratio	2.00646335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.06380	0.00489	0.06870
y	-0.98339	0.63054	-0.35285
z	0.91879	0.28644	1.20522
μ [Debye]			3.19680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04484966	Eh
Dispersion correction	-0.01031148	Eh
Final Single Point Energy	-686.9763999	Eh
CPCM Dielectric	-0.13899202	Eh
Nuclear Repulsion	609.90260193	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF107_orca
O	-2.555005	-1.193002	0.283616
H	-1.889362	-1.056534	0.987687
H	-2.751828	-2.134874	0.310565
H	1.544076	1.254103	1.069394
H	1.852482	-2.159213	-1.952306
H	1.513034	-2.187784	0.145830
O	-2.376604	3.271592	-1.330021
H	-2.259501	3.824461	-2.109957
O	0.577009	1.566652	1.094639
H	0.084765	0.796906	1.507755
H	-2.320598	3.892307	-0.595232
H	0.220646	1.658396	0.041805
O	1.124895	-2.526804	-1.440507
H	0.370888	-1.924187	-1.617062
O	2.941328	0.535314	1.045461
H	3.339847	0.671254	1.911776
O	1.703809	-1.901680	1.077880
H	2.088412	-2.663796	1.523253
O	-0.487565	-0.655294	2.016012
H	-0.556981	-0.728383	2.974364
H	0.279479	-1.219738	1.751441
O	-0.938742	-0.763246	-1.782716
H	-1.425873	-0.847263	-2.609455
H	-1.593810	-0.947283	-1.059074
O	-0.183504	1.740676	-1.197166
H	-0.997059	2.305414	-1.243192
H	-0.463086	0.831210	-1.473495
H	2.631243	-0.397127	1.055125

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	0.978478
O1	H3	0.962595
H4	O9	1.016633
H5	O13	0.962520
H6	O17	0.993463
O7	H8	0.963160
O7	H11	0.963503
O9	H10	1.002735
O9	H12	1.115290
H12	O25	1.305816
O13	H14	0.981247
O15	H28	0.982696
O15	H16	0.963223
O17	H18	0.962859
O19	H20	0.963638
O19	H21	0.988408
O22	H23	0.963251
O22	H24	0.993298
O25	H26	0.991423
O25	H27	0.990784

Solvation input


CPCM Dielectric	-0.13899192Eh
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	-687.04488132	Eh
Nuclear Repulsion	609.90260193	Eh
Electronic Energy	-1296.94748325	Eh
One Electron Energy	-2148.50013786	Eh
Two Electron Energy	851.55265461	Eh
Potential Energy	-1369.67788299	Eh
Kinetic Energy	682.63300167	Eh
Virial Ratio	2.00646303

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.06380	0.00649	0.07030
y	-0.98339	0.63132	-0.35206
z	0.91879	0.28726	1.20604
μ [Debye]			3.19846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04488132	Eh
Dispersion correction	-0.01031148	Eh
Final Single Point Energy	-686.97643156	Eh
CPCM Dielectric	-0.13899192	Eh
Nuclear Repulsion	609.90260193	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