/9H2O/9Agua-solo/basicity/water CONF83

Title:	/9H2O/9Agua-solo/basicity/water CONF83_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497505
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 CONF83_orca
O	-2.583376	-0.493540	-1.000043
H	-2.785541	0.457498	-1.017455
H	-1.783629	-0.571937	-1.551557
H	-0.341277	0.363078	1.369537
H	1.515730	-2.305057	0.095644
H	3.091657	-2.539596	1.855696
O	-2.778304	2.340804	-1.181405
H	-3.180963	2.885472	-0.496596
O	0.242557	1.200995	1.330982
H	1.226894	0.930809	1.474481
H	-3.115419	2.693627	-2.011826
H	0.146523	1.573465	0.355138
O	0.642769	-2.416377	-0.324447
H	0.017094	-2.124290	0.351940
O	-1.246500	-0.875206	1.272576
H	-1.830087	-0.735439	0.477676
O	3.069658	-2.004637	1.054255
H	3.908603	-2.183110	0.614320
O	2.684636	0.616333	1.638454
H	2.923100	0.728231	2.568002
H	2.853437	-0.333286	1.441875
O	0.018938	-0.510027	-2.109723
H	0.312588	-0.760254	-2.991197
H	0.347684	-1.211152	-1.497513
O	-0.027001	1.993260	-1.020731
H	-0.978005	2.213495	-1.105616
H	0.069735	1.141380	-1.503304
H	-1.832378	-0.985426	2.030279

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	0.974633
O1	H2	0.972444
H4	O9	1.021985
H5	O13	0.975156
H6	O17	0.963832
O7	H11	0.963187
O7	H8	0.963203
O9	H10	1.030782
O9	H12	1.048918
O13	H14	0.966583
O15	H16	0.995979
O15	H28	0.964114
O17	H18	0.963963
O19	H20	0.966150
O19	H21	0.984334
O22	H23	0.962206
O22	H24	0.987143
O25	H27	0.983836
O25	H26	0.979856

Solvation input


CPCM Dielectric	-0.14106117Eh
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	-687.04600557	Eh
Nuclear Repulsion	615.53673017	Eh
Electronic Energy	-1302.58273574	Eh
One Electron Energy	-2159.93093824	Eh
Two Electron Energy	857.34820250	Eh
Potential Energy	-1369.64801270	Eh
Kinetic Energy	682.60200714	Eh
Virial Ratio	2.00651038

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.42717	0.39772	0.82488
y	-0.37160	0.46697	0.09538
z	0.97403	0.66437	1.63839
μ [Debye]			4.66880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04600557	Eh
Dispersion correction	-0.01073917	Eh
Final Single Point Energy	-686.97603584	Eh
CPCM Dielectric	-0.14106117	Eh
Nuclear Repulsion	615.53673017	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF83_orca
O	-2.585593	-0.493748	-0.996804
H	-2.785357	0.457907	-1.018262
H	-1.787606	-0.573890	-1.550792
H	-0.342856	0.365473	1.371275
H	1.518656	-2.296584	0.094167
H	3.093444	-2.542738	1.853470
O	-2.774792	2.340952	-1.182164
H	-3.175734	2.883955	-0.495039
O	0.242726	1.201567	1.331440
H	1.227129	0.930859	1.470456
H	-3.114706	2.693798	-2.011281
H	0.142985	1.576523	0.356798
O	0.648592	-2.421617	-0.324844
H	0.016753	-2.120106	0.344788
O	-1.244930	-0.875409	1.274153
H	-1.829967	-0.735063	0.481078
O	3.068148	-2.002927	1.055376
H	3.903839	-2.180151	0.608584
O	2.683963	0.617950	1.644682
H	2.915967	0.726275	2.573767
H	2.852326	-0.330694	1.446290
O	0.015819	-0.513033	-2.111453
H	0.307035	-0.762456	-2.993778
H	0.347742	-1.214346	-1.499332
O	-0.023397	1.990655	-1.022244
H	-0.973594	2.213754	-1.108285
H	0.072404	1.138576	-1.504242
H	-1.829881	-0.986373	2.031659

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	0.974735
O1	H2	0.972632
H4	O9	1.021541
H5	O13	0.973763
H6	O17	0.963841
O7	H11	0.963056
O7	H8	0.963197
O9	H10	1.030368
O9	H12	1.049032
O13	H14	0.968781
O15	H28	0.963481
O15	H16	0.995456
O17	H18	0.964060
O19	H20	0.963721
O19	H21	0.983682
O22	H23	0.962037
O22	H24	0.988284
O25	H27	0.983635
O25	H26	0.979822

Solvation input


CPCM Dielectric	-0.14114167Eh
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	-687.04601272	Eh
Nuclear Repulsion	615.42235181	Eh
Electronic Energy	-1302.46836453	Eh
One Electron Energy	-2159.67973673	Eh
Two Electron Energy	857.21137220	Eh
Potential Energy	-1369.65242782	Eh
Kinetic Energy	682.60641510	Eh
Virial Ratio	2.00650389

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.40874	0.39698	0.80572
y	-0.35303	0.47065	0.11762
z	0.95288	0.66656	1.61944
μ [Debye]			4.60734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04601272	Eh
Dispersion correction	-0.0107366	Eh
Final Single Point Energy	-686.97608034	Eh
CPCM Dielectric	-0.14114167	Eh
Nuclear Repulsion	615.42235181	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF83_orca
O	-2.591029	-0.494745	-0.993055
H	-2.785677	0.458226	-1.015455
H	-1.793393	-0.575820	-1.547485
H	-0.340820	0.365339	1.368260
H	1.521389	-2.298907	0.092899
H	3.093934	-2.544092	1.847871
O	-2.769952	2.339968	-1.183281
H	-3.167766	2.881886	-0.493553
O	0.239930	1.204088	1.330149
H	1.223922	0.942746	1.486677
H	-3.111423	2.693924	-2.011134
H	0.153972	1.572041	0.351569
O	0.652382	-2.420091	-0.326842
H	0.017997	-2.118122	0.342233
O	-1.242261	-0.876944	1.274464
H	-1.830272	-0.736461	0.484388
O	3.065144	-1.999556	1.053024
H	3.898560	-2.172985	0.600522
O	2.679636	0.620695	1.655055
H	2.911409	0.725593	2.582689
H	2.844929	-0.327150	1.453893
O	0.010289	-0.515697	-2.116884
H	0.297929	-0.765513	-3.000129
H	0.346633	-1.215909	-1.504955
O	-0.018634	1.987584	-1.026532
H	-0.968664	2.211762	-1.109624
H	0.076065	1.135622	-1.508284
H	-1.825119	-0.988382	2.033017

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	0.974776
O1	H2	0.972905
H4	O9	1.020893
H5	O13	0.972647
H6	O17	0.963914
O7	H11	0.962927
O7	H8	0.963149
O9	H10	1.030068
O9	H12	1.048998
O13	H14	0.970202
O15	H28	0.963091
O15	H16	0.994843
O17	H18	0.964063
O19	H20	0.961887
O19	H21	0.982954
O22	H23	0.961908
O22	H24	0.988879
O25	H27	0.983307
O25	H26	0.979651

Solvation input


CPCM Dielectric	-0.14106268Eh
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	-687.04600377	Eh
Nuclear Repulsion	615.36993173	Eh
Electronic Energy	-1302.41593550	Eh
One Electron Energy	-2159.57339230	Eh
Two Electron Energy	857.15745679	Eh
Potential Energy	-1369.65797319	Eh
Kinetic Energy	682.61196942	Eh
Virial Ratio	2.00649569

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.42169	0.39860	0.82029
y	-0.35539	0.47518	0.11979
z	0.95817	0.67131	1.62948
μ [Debye]			4.64700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04600377	Eh
Dispersion correction	-0.01073119	Eh
Final Single Point Energy	-686.97609361	Eh
CPCM Dielectric	-0.14106268	Eh
Nuclear Repulsion	615.36993173	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF83_orca
O	-2.593415	-0.494857	-0.991127
H	-2.786244	0.458556	-1.013465
H	-1.796358	-0.576680	-1.546208
H	-0.342287	0.367876	1.369920
H	1.521943	-2.298656	0.091619
H	3.093361	-2.543762	1.844373
O	-2.766437	2.339736	-1.183545
H	-3.163533	2.880929	-0.492885
O	0.240387	1.205040	1.330051
H	1.224043	0.940921	1.482007
H	-3.109242	2.693705	-2.010847
H	0.151278	1.573674	0.352108
O	0.652099	-2.418446	-0.327565
H	0.018735	-2.117958	0.342481
O	-1.240167	-0.877518	1.274723
H	-1.829443	-0.737440	0.485624
O	3.064250	-1.997055	1.051033
H	3.896911	-2.169706	0.597033
O	2.679295	0.622728	1.661461
H	2.906035	0.725525	2.591088
H	2.845729	-0.324423	1.458489
O	0.007468	-0.517313	-2.119293
H	0.293690	-0.766963	-3.003088
H	0.344376	-1.217754	-1.508419
O	-0.015318	1.985729	-1.027929
H	-0.964798	2.211239	-1.113041
H	0.078976	1.133236	-1.508827
H	-1.822229	-0.991264	2.033739

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	0.974736
O1	H2	0.972974
H4	O9	1.020756
H5	O13	0.972982
H6	O17	0.963911
O7	H11	0.962932
O7	H8	0.963113
O9	H10	1.029771
O9	H12	1.048906
O13	H14	0.969745
O15	H28	0.963244
O15	H16	0.994759
O17	H18	0.963975
O19	H20	0.962385
O19	H21	0.982849
O22	H23	0.961947
O22	H24	0.988581
O25	H27	0.983310
O25	H26	0.979597

Solvation input


CPCM Dielectric	-0.14103158Eh
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	-687.04600296	Eh
Nuclear Repulsion	615.35596666	Eh
Electronic Energy	-1302.40196962	Eh
One Electron Energy	-2159.54654403	Eh
Two Electron Energy	857.14457442	Eh
Potential Energy	-1369.65681491	Eh
Kinetic Energy	682.61081195	Eh
Virial Ratio	2.00649739

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.41484	0.39927	0.81411
y	-0.36245	0.47654	0.11409
z	0.95378	0.67236	1.62613
μ [Debye]			4.63145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04600296	Eh
Dispersion correction	-0.01072935	Eh
Final Single Point Energy	-686.97609789	Eh
CPCM Dielectric	-0.14103158	Eh
Nuclear Repulsion	615.35596666	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF83_orca
O	-2.593415	-0.494857	-0.991127
H	-2.786244	0.458556	-1.013465
H	-1.796358	-0.576680	-1.546208
H	-0.342287	0.367876	1.369920
H	1.521943	-2.298656	0.091619
H	3.093361	-2.543762	1.844373
O	-2.766437	2.339736	-1.183545
H	-3.163533	2.880929	-0.492885
O	0.240387	1.205040	1.330051
H	1.224043	0.940921	1.482007
H	-3.109242	2.693705	-2.010847
H	0.151278	1.573674	0.352108
O	0.652099	-2.418446	-0.327565
H	0.018735	-2.117958	0.342481
O	-1.240167	-0.877518	1.274723
H	-1.829443	-0.737440	0.485624
O	3.064250	-1.997055	1.051033
H	3.896911	-2.169706	0.597033
O	2.679295	0.622728	1.661461
H	2.906035	0.725525	2.591088
H	2.845729	-0.324423	1.458489
O	0.007468	-0.517313	-2.119293
H	0.293690	-0.766963	-3.003088
H	0.344376	-1.217754	-1.508419
O	-0.015318	1.985729	-1.027929
H	-0.964798	2.211239	-1.113041
H	0.078976	1.133236	-1.508827
H	-1.822229	-0.991264	2.033739

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	0.974736
O1	H2	0.972974
H4	O9	1.020756
H5	O13	0.972982
H6	O17	0.963911
O7	H11	0.962932
O7	H8	0.963113
O9	H10	1.029771
O9	H12	1.048906
O13	H14	0.969745
O15	H28	0.963244
O15	H16	0.994759
O17	H18	0.963975
O19	H20	0.962385
O19	H21	0.982849
O22	H23	0.961947
O22	H24	0.988581
O25	H27	0.983310
O25	H26	0.979597

Solvation input


CPCM Dielectric	-0.14103615Eh
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	-687.04603706	Eh
Nuclear Repulsion	615.35596666	Eh
Electronic Energy	-1302.40200372	Eh
One Electron Energy	-2159.54710795	Eh
Two Electron Energy	857.14510423	Eh
Potential Energy	-1369.65726498	Eh
Kinetic Energy	682.61122792	Eh
Virial Ratio	2.00649683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.41484	0.39964	0.81448
y	-0.36245	0.47716	0.11472
z	0.95378	0.67300	1.62678
μ [Debye]			4.63343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04603706	Eh
Dispersion correction	-0.01072935	Eh
Final Single Point Energy	-686.976132	Eh
CPCM Dielectric	-0.14103615	Eh
Nuclear Repulsion	615.35596666	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