/9H2O/9Agua-solo/basicity/water CONF113

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF113_orca
O	-0.016928	-2.198022	-0.723076
H	-0.169784	-2.870814	-1.394956
H	-0.019064	-2.668223	0.149054
H	1.751165	0.676009	-0.402985
H	1.423993	-1.276233	-0.882627
H	-1.314743	-0.460395	1.630243
O	-1.854942	-0.327862	-0.050598
H	-2.759198	-0.622251	-0.202026
O	1.429416	1.587404	-0.057601
H	1.290885	1.500340	0.955756
H	-1.274568	-1.031389	-0.421603
H	0.487920	1.777648	-0.494954
O	2.210144	-0.681854	-0.904634
H	2.433538	-0.592616	-1.835658
O	-0.082711	-3.197993	1.760911
H	0.833928	-3.322895	2.025602
O	-0.853407	-0.606334	2.485892
H	-1.530988	-0.507434	3.163414
O	1.036572	1.342851	2.446697
H	1.827544	0.965828	2.846077
H	0.351381	0.639108	2.525788
O	-0.873993	2.069237	-3.740681
H	-1.745663	2.432854	-3.935092
H	-0.265751	2.771870	-3.995086
O	-0.822921	1.993314	-1.018397
H	-1.309082	1.184160	-0.745972
H	-0.823255	1.996920	-2.003753
H	-0.340711	-2.343727	2.159015

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	0.990810
O1	H2	0.963035
H4	O9	1.026379
H5	O13	0.985801
H6	O17	0.982987
O7	H11	0.984596
O7	H8	0.962951
O9	H10	1.026481
O9	H12	1.055408
O13	H14	0.961600
O15	H16	0.962231
O15	H28	0.977150
O17	H18	0.963293
O19	H21	0.985391
O19	H20	0.962958
O22	H24	0.963521
O22	H23	0.964273
O25	H27	0.985363
O25	H26	0.982496

Solvation input


CPCM Dielectric	-0.14022273Eh
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	-687.04546487	Eh
Nuclear Repulsion	605.81038800	Eh
Electronic Energy	-1292.85585287	Eh
One Electron Energy	-2140.21875265	Eh
Two Electron Energy	847.36289978	Eh
Potential Energy	-1369.67668959	Eh
Kinetic Energy	682.63122472	Eh
Virial Ratio	2.00646651

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.25236	0.26043	-0.99193
y	-1.41502	0.39500	-1.02002
z	-1.05789	-0.17486	-1.23275
μ [Debye]			4.78509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04546487	Eh
Dispersion correction	-0.0101677	Eh
Final Single Point Energy	-686.97787156	Eh
CPCM Dielectric	-0.14022273	Eh
Nuclear Repulsion	605.810388	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF113_orca
O	-0.016730	-2.197883	-0.724414
H	-0.172257	-2.873232	-1.392990
H	-0.009793	-2.665130	0.149118
H	1.749958	0.676319	-0.408895
H	1.427620	-1.279079	-0.880813
H	-1.315579	-0.460094	1.630274
O	-1.855833	-0.328373	-0.050497
H	-2.759685	-0.622844	-0.204162
O	1.429506	1.585732	-0.057856
H	1.292212	1.493105	0.954942
H	-1.274653	-1.031290	-0.421036
H	0.487451	1.780114	-0.492243
O	2.211006	-0.680910	-0.908521
H	2.428477	-0.591550	-1.842579
O	-0.080389	-3.196562	1.760231
H	0.835812	-3.316507	2.029791
O	-0.854141	-0.605503	2.486023
H	-1.531693	-0.507538	3.163603
O	1.036507	1.342484	2.446051
H	1.826221	0.959885	2.843707
H	0.346133	0.643683	2.524755
O	-0.872049	2.069246	-3.735540
H	-1.742050	2.429687	-3.938009
H	-0.263801	2.770218	-3.992370
O	-0.824292	1.995201	-1.014600
H	-1.310082	1.185246	-0.743971
H	-0.823448	1.999467	-1.999598
H	-0.345659	-2.344376	2.158391

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	0.990669
O1	H2	0.962953
H4	O9	1.026133
H5	O13	0.986036
H6	O17	0.983044
O7	H11	0.984460
O7	H8	0.962951
O9	H10	1.026250
O9	H12	1.055435
O13	H14	0.963194
O15	H16	0.962535
O15	H28	0.977303
O17	H18	0.963218
O19	H21	0.985461
O19	H20	0.963411
O22	H24	0.962958
O22	H23	0.963231
O25	H27	0.985008
O25	H26	0.982476

Solvation input


CPCM Dielectric	-0.14028183Eh
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	-687.04549553	Eh
Nuclear Repulsion	605.86908294	Eh
Electronic Energy	-1292.91457847	Eh
One Electron Energy	-2140.33389128	Eh
Two Electron Energy	847.41931280	Eh
Potential Energy	-1369.67685398	Eh
Kinetic Energy	682.63135845	Eh
Virial Ratio	2.00646636

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.25843	0.26024	-0.99818
y	-1.42194	0.39354	-1.02840
z	-1.06393	-0.17549	-1.23942
μ [Debye]			4.81611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04549553	Eh
Dispersion correction	-0.01016942	Eh
Final Single Point Energy	-686.97790578	Eh
CPCM Dielectric	-0.14028183	Eh
Nuclear Repulsion	605.86908294	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF113_orca
O	-0.014884	-2.199410	-0.724357
H	-0.173393	-2.875892	-1.391003
H	-0.010964	-2.663958	0.150314
H	1.754105	0.673684	-0.405961
H	1.426473	-1.277561	-0.888014
H	-1.319585	-0.459052	1.629815
O	-1.856472	-0.329288	-0.051788
H	-2.759709	-0.624526	-0.207670
O	1.429500	1.582897	-0.058619
H	1.288951	1.493710	0.953908
H	-1.273889	-1.031296	-0.421574
H	0.487759	1.773592	-0.494914
O	2.211331	-0.681296	-0.914616
H	2.425576	-0.587175	-1.850156
O	-0.076265	-3.192409	1.762817
H	0.840390	-3.310021	2.032540
O	-0.858727	-0.603863	2.485984
H	-1.536293	-0.505683	3.163393
O	1.034682	1.339273	2.444978
H	1.826379	0.956669	2.839380
H	0.345324	0.639417	2.522564
O	-0.868166	2.067396	-3.730112
H	-1.736762	2.426156	-3.937984
H	-0.259603	2.767593	-3.986760
O	-0.825572	1.998558	-1.009482
H	-1.312758	1.189628	-0.738474
H	-0.826230	2.002008	-1.994258
H	-0.342455	-2.339605	2.158933

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	0.990389
O1	H2	0.962897
H4	O9	1.026003
H5	O13	0.986023
H6	O17	0.983049
O7	H11	0.984358
O7	H8	0.962965
O9	H10	1.026119
O9	H12	1.055270
O13	H14	0.964362
O15	H16	0.962725
O15	H28	0.977261
O17	H18	0.963129
O19	H21	0.985410
O19	H20	0.963703
O22	H24	0.962545
O22	H23	0.962486
O25	H27	0.984782
O25	H26	0.982427

Solvation input


CPCM Dielectric	-0.14039786Eh
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	-687.04551559	Eh
Nuclear Repulsion	605.97133628	Eh
Electronic Energy	-1293.01685187	Eh
One Electron Energy	-2140.53014068	Eh
Two Electron Energy	847.51328881	Eh
Potential Energy	-1369.67857927	Eh
Kinetic Energy	682.63306367	Eh
Virial Ratio	2.00646387

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.26319	0.25908	-1.00410
y	-1.41786	0.39343	-1.02444
z	-1.07396	-0.17673	-1.25069
μ [Debye]			4.83738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04551559	Eh
Dispersion correction	-0.0101725	Eh
Final Single Point Energy	-686.97792446	Eh
CPCM Dielectric	-0.14039786	Eh
Nuclear Repulsion	605.97133628	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF113_orca
O	-0.014884	-2.199410	-0.724357
H	-0.173393	-2.875892	-1.391003
H	-0.010964	-2.663958	0.150314
H	1.754105	0.673684	-0.405961
H	1.426473	-1.277561	-0.888014
H	-1.319585	-0.459052	1.629815
O	-1.856472	-0.329288	-0.051788
H	-2.759709	-0.624526	-0.207670
O	1.429500	1.582897	-0.058619
H	1.288951	1.493710	0.953908
H	-1.273889	-1.031296	-0.421574
H	0.487759	1.773592	-0.494914
O	2.211331	-0.681296	-0.914616
H	2.425576	-0.587175	-1.850156
O	-0.076265	-3.192409	1.762817
H	0.840390	-3.310021	2.032540
O	-0.858727	-0.603863	2.485984
H	-1.536293	-0.505683	3.163393
O	1.034682	1.339273	2.444978
H	1.826379	0.956669	2.839380
H	0.345324	0.639417	2.522564
O	-0.868166	2.067396	-3.730112
H	-1.736762	2.426156	-3.937984
H	-0.259603	2.767593	-3.986760
O	-0.825572	1.998558	-1.009482
H	-1.312758	1.189628	-0.738474
H	-0.826230	2.002008	-1.994258
H	-0.342455	-2.339605	2.158933

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	0.990389
O1	H2	0.962897
H4	O9	1.026003
H5	O13	0.986023
H6	O17	0.983049
O7	H11	0.984358
O7	H8	0.962965
O9	H10	1.026119
O9	H12	1.055270
O13	H14	0.964362
O15	H16	0.962725
O15	H28	0.977261
O17	H18	0.963129
O19	H21	0.985410
O19	H20	0.963703
O22	H24	0.962545
O22	H23	0.962486
O25	H27	0.984782
O25	H26	0.982427

Solvation input


CPCM Dielectric	-0.14038143Eh
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	-687.04549450	Eh
Nuclear Repulsion	605.97133628	Eh
Electronic Energy	-1293.01683078	Eh
One Electron Energy	-2140.52966839	Eh
Two Electron Energy	847.51283761	Eh
Potential Energy	-1369.67807141	Eh
Kinetic Energy	682.63257691	Eh
Virial Ratio	2.00646456

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.26319	0.25874	-1.00444
y	-1.41786	0.39380	-1.02407
z	-1.07396	-0.17651	-1.25047
μ [Debye]			4.83697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0454945	Eh
Dispersion correction	-0.0101725	Eh
Final Single Point Energy	-686.97790336	Eh
CPCM Dielectric	-0.14038143	Eh
Nuclear Repulsion	605.97133628	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF113_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497327
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 )

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