/9H2O/9Agua-solo/basicity/water CONF2

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF2_orca
O	-2.317090	-1.283086	-0.591883
H	-2.524616	-0.384035	-0.261021
H	-3.158110	-1.745500	-0.666074
H	2.076558	1.074905	0.687609
H	0.994736	-1.944564	0.001163
H	-1.109776	-1.809705	0.540022
O	-2.414529	1.279600	0.370072
H	-1.769689	1.662756	-0.252440
O	1.281715	1.722487	0.837379
H	0.605398	1.262924	1.480649
H	-3.172039	1.873942	0.369090
H	0.781256	1.821848	-0.044887
O	1.673544	-1.786786	-0.694170
H	2.043804	-2.650829	-0.903012
O	3.173528	0.100012	0.477910
H	2.721472	-0.647981	0.017927
O	-0.327476	-1.917761	1.128722
H	-0.484719	-2.721686	1.635059
O	-0.457464	0.589849	2.267528
H	-1.259022	0.896587	1.800934
H	-0.383321	-0.351696	1.998555
O	-0.216347	-0.533636	-2.375181
H	0.508097	-0.999475	-1.916899
H	-1.017677	-0.865607	-1.934317
O	-0.173622	1.863655	-1.259015
H	0.001041	2.549347	-1.912673
H	-0.149930	0.990188	-1.740520
H	3.786042	0.466867	-0.169756

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	0.980219
O1	H3	0.962624
H4	O9	1.036132
H5	O13	0.984460
H6	O17	0.985006
O7	H8	0.974756
O7	H11	0.962842
O9	H10	1.040384
O9	H12	1.019179
O13	H14	0.962953
O15	H28	0.963964
O15	H16	0.987640
O17	H18	0.963015
O19	H20	0.976879
O19	H21	0.982014
O22	H24	0.972983
O22	H23	0.975627
O25	H26	0.963301
O25	H27	0.997674

Solvation input


CPCM Dielectric	-0.13478236Eh
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	-687.05674124	Eh
Nuclear Repulsion	641.54272092	Eh
Electronic Energy	-1328.59946215	Eh
One Electron Energy	-2210.60046445	Eh
Two Electron Energy	882.00100229	Eh
Potential Energy	-1369.63995442	Eh
Kinetic Energy	682.58321319	Eh
Virial Ratio	2.00655382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63765	0.36087	-1.27678
y	-1.31875	0.46827	-0.85048
z	-1.33285	0.28799	-1.04487
μ [Debye]			4.71791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05674124	Eh
Dispersion correction	-0.01157905	Eh
Final Single Point Energy	-686.9808751	Eh
CPCM Dielectric	-0.13478236	Eh
Nuclear Repulsion	641.54272092	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF2_orca
O	-2.317419	-1.282892	-0.592949
H	-2.523435	-0.383476	-0.262323
H	-3.158498	-1.745453	-0.661117
H	2.079582	1.076734	0.696388
H	0.991269	-1.944817	-0.002085
H	-1.109714	-1.809046	0.539357
O	-2.414845	1.280052	0.369987
H	-1.767991	1.662681	-0.250490
O	1.280604	1.721099	0.837938
H	0.604249	1.262142	1.481214
H	-3.172865	1.873237	0.363975
H	0.783270	1.812177	-0.046924
O	1.674814	-1.785637	-0.692558
H	2.044625	-2.649600	-0.902398
O	3.176095	0.103483	0.475590
H	2.723206	-0.651647	0.026968
O	-0.328325	-1.917349	1.129293
H	-0.485559	-2.722288	1.633923
O	-0.457710	0.589566	2.269302
H	-1.257969	0.897739	1.801647
H	-0.382791	-0.351309	1.998314
O	-0.214166	-0.533448	-2.375465
H	0.509210	-0.998712	-1.915087
H	-1.016745	-0.865914	-1.937302
O	-0.173119	1.863731	-1.258649
H	0.003312	2.550587	-1.910513
H	-0.155780	0.991895	-1.743151
H	3.778455	0.469092	-0.182066

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	0.980156
O1	H3	0.962301
H4	O9	1.036151
H5	O13	0.984543
H6	O17	0.985050
O7	H8	0.974585
O7	H11	0.962548
O9	H10	1.040145
O9	H12	1.019126
O13	H14	0.962925
O15	H28	0.963856
O15	H16	0.988226
O17	H18	0.962965
O19	H20	0.976773
O19	H21	0.981984
O22	H24	0.972961
O22	H23	0.975547
O25	H26	0.963237
O25	H27	0.997567

Solvation input


CPCM Dielectric	-0.13489297Eh
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	-687.05673742	Eh
Nuclear Repulsion	641.50658836	Eh
Electronic Energy	-1328.56332578	Eh
One Electron Energy	-2210.51429882	Eh
Two Electron Energy	881.95097304	Eh
Potential Energy	-1369.64203984	Eh
Kinetic Energy	682.58530242	Eh
Virial Ratio	2.00655073

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.64710	0.36127	-1.28583
y	-1.32973	0.46761	-0.86212
z	-1.33571	0.28725	-1.04846
μ [Debye]			4.75247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05673742	Eh
Dispersion correction	-0.01157956	Eh
Final Single Point Energy	-686.98089363	Eh
CPCM Dielectric	-0.13489297	Eh
Nuclear Repulsion	641.50658836	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF2_orca
O	-2.317419	-1.282892	-0.592949
H	-2.523435	-0.383476	-0.262323
H	-3.158498	-1.745453	-0.661117
H	2.079582	1.076734	0.696388
H	0.991269	-1.944817	-0.002085
H	-1.109714	-1.809046	0.539357
O	-2.414845	1.280052	0.369987
H	-1.767991	1.662681	-0.250490
O	1.280604	1.721099	0.837938
H	0.604249	1.262142	1.481214
H	-3.172865	1.873237	0.363975
H	0.783270	1.812177	-0.046924
O	1.674814	-1.785637	-0.692558
H	2.044625	-2.649600	-0.902398
O	3.176095	0.103483	0.475590
H	2.723206	-0.651647	0.026968
O	-0.328325	-1.917349	1.129293
H	-0.485559	-2.722288	1.633923
O	-0.457710	0.589566	2.269302
H	-1.257969	0.897739	1.801647
H	-0.382791	-0.351309	1.998314
O	-0.214166	-0.533448	-2.375465
H	0.509210	-0.998712	-1.915087
H	-1.016745	-0.865914	-1.937302
O	-0.173119	1.863731	-1.258649
H	0.003312	2.550587	-1.910513
H	-0.155780	0.991895	-1.743151
H	3.778455	0.469092	-0.182066

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	0.980156
O1	H3	0.962301
H4	O9	1.036151
H5	O13	0.984543
H6	O17	0.985050
O7	H8	0.974585
O7	H11	0.962548
O9	H10	1.040145
O9	H12	1.019126
O13	H14	0.962925
O15	H28	0.963856
O15	H16	0.988226
O17	H18	0.962965
O19	H20	0.976773
O19	H21	0.981984
O22	H24	0.972961
O22	H23	0.975547
O25	H26	0.963237
O25	H27	0.997567

Solvation input


CPCM Dielectric	-0.13489251Eh
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	-687.05672720	Eh
Nuclear Repulsion	641.50658836	Eh
Electronic Energy	-1328.56331557	Eh
One Electron Energy	-2210.51351057	Eh
Two Electron Energy	881.95019500	Eh
Potential Energy	-1369.64130008	Eh
Kinetic Energy	682.58457287	Eh
Virial Ratio	2.00655180

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.64710	0.36127	-1.28583
y	-1.32973	0.46767	-0.86206
z	-1.33571	0.28731	-1.04839
μ [Debye]			4.75231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0567272	Eh
Dispersion correction	-0.01157956	Eh
Final Single Point Energy	-686.98088342	Eh
CPCM Dielectric	-0.13489251	Eh
Nuclear Repulsion	641.50658836	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497400
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 )

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