/9H2O/9Agua-solo/basicity/water CONF19

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF19_orca
O	0.154108	-2.424847	-0.804721
H	0.462501	-2.522925	0.133053
H	-0.035888	-3.315224	-1.119192
H	1.882151	0.237885	-1.180935
H	1.476866	-1.636635	-1.582316
H	-1.835616	0.060410	0.843492
O	-1.856077	-0.619276	-0.750924
H	-2.676739	-0.996563	-1.083273
O	1.605565	1.083686	-0.661520
H	1.426135	0.803722	0.296928
H	-1.181336	-1.335231	-0.800300
H	0.676844	1.390203	-1.053402
O	2.195796	-1.045059	-1.908127
H	2.000703	-0.903290	-2.842515
O	1.047321	-2.477734	1.714521
H	1.964058	-2.765724	1.646853
O	-1.642396	0.554038	1.673854
H	-2.138025	0.116010	2.375203
O	1.010343	0.300947	1.726413
H	1.391757	0.824622	2.440236
H	0.027251	0.418878	1.791899
O	-1.548123	3.141992	0.624430
H	-1.676027	2.321837	1.136116
H	-2.441141	3.474033	0.472500
O	-0.635754	1.750903	-1.526634
H	-1.138938	0.918337	-1.407935
H	-0.989774	2.343878	-0.820772
H	1.102748	-1.508929	1.830939

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	0.992041
O1	H3	0.963204
H4	O9	1.030374
H5	O13	0.986395
H6	O17	0.985141
O7	H11	0.985041
O7	H8	0.962438
O9	H10	1.014494
O9	H12	1.053588
O13	H14	0.965008
O15	H16	0.963288
O15	H28	0.977348
O17	H18	0.964058
O19	H20	0.963979
O19	H21	0.992303
O22	H24	0.964788
O22	H23	0.975108
O25	H27	0.987517
O25	H26	0.980025

Solvation input


CPCM Dielectric	-0.14202937Eh
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	-687.05279855	Eh
Nuclear Repulsion	632.72689915	Eh
Electronic Energy	-1319.77969769	Eh
One Electron Energy	-2192.96658696	Eh
Two Electron Energy	873.18688927	Eh
Potential Energy	-1369.64831570	Eh
Kinetic Energy	682.59551715	Eh
Virial Ratio	2.00652990

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98598	0.43908	-1.54690
y	-2.17840	0.06041	-2.11799
z	0.73812	-0.13246	0.60566
μ [Debye]			6.84193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05279855	Eh
Dispersion correction	-0.01131974	Eh
Final Single Point Energy	-686.98020973	Eh
CPCM Dielectric	-0.14202937	Eh
Nuclear Repulsion	632.72689915	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF19_orca
O	0.155154	-2.424086	-0.805366
H	0.461941	-2.523577	0.132713
H	-0.037042	-3.313813	-1.120156
H	1.882921	0.236611	-1.179139
H	1.478761	-1.637852	-1.581177
H	-1.832934	0.061533	0.843959
O	-1.855432	-0.617711	-0.751406
H	-2.676484	-0.995306	-1.082402
O	1.602413	1.082786	-0.661513
H	1.423842	0.803523	0.297375
H	-1.180632	-1.333489	-0.801134
H	0.673214	1.387453	-1.053966
O	2.196491	-1.045007	-1.907498
H	1.999366	-0.901831	-2.840177
O	1.048037	-2.479983	1.713412
H	1.964042	-2.768351	1.646122
O	-1.639340	0.555244	1.674159
H	-2.138412	0.120869	2.373815
O	1.012788	0.299157	1.727656
H	1.395920	0.822398	2.440833
H	0.030113	0.417764	1.794526
O	-1.551799	3.145794	0.625293
H	-1.674920	2.323598	1.134388
H	-2.445411	3.464013	0.460868
O	-0.637517	1.753166	-1.524935
H	-1.142500	0.921688	-1.405986
H	-0.988640	2.346930	-0.818093
H	1.104362	-1.511602	1.831486

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	0.991972
O1	H3	0.963144
H4	O9	1.030841
H5	O13	0.986452
H6	O17	0.985120
O7	H11	0.984970
O7	H8	0.962425
O9	H10	1.014565
O9	H12	1.053685
O13	H14	0.963975
O15	H16	0.962678
O15	H28	0.977177
O17	H18	0.962950
O19	H20	0.963946
O19	H21	0.992063
O22	H24	0.962726
O22	H23	0.974855
O25	H27	0.987658
O25	H26	0.980057

Solvation input


CPCM Dielectric	-0.14217840Eh
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	-687.05279229	Eh
Nuclear Repulsion	632.72905446	Eh
Electronic Energy	-1319.78184675	Eh
One Electron Energy	-2192.95278835	Eh
Two Electron Energy	873.17094159	Eh
Potential Energy	-1369.65989362	Eh
Kinetic Energy	682.60710133	Eh
Virial Ratio	2.00651281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98602	0.43691	-1.54911
y	-2.19055	0.05855	-2.13200
z	0.73148	-0.13298	0.59850
μ [Debye]			6.86913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05279229	Eh
Dispersion correction	-0.01132115	Eh
Final Single Point Energy	-686.9802209	Eh
CPCM Dielectric	-0.1421784	Eh
Nuclear Repulsion	632.72905446	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF19_orca
O	0.155154	-2.424086	-0.805366
H	0.461941	-2.523577	0.132713
H	-0.037042	-3.313813	-1.120156
H	1.882921	0.236611	-1.179139
H	1.478761	-1.637852	-1.581177
H	-1.832934	0.061533	0.843959
O	-1.855432	-0.617711	-0.751406
H	-2.676484	-0.995306	-1.082402
O	1.602413	1.082786	-0.661513
H	1.423842	0.803523	0.297375
H	-1.180632	-1.333489	-0.801134
H	0.673214	1.387453	-1.053966
O	2.196491	-1.045007	-1.907498
H	1.999366	-0.901831	-2.840177
O	1.048037	-2.479983	1.713412
H	1.964042	-2.768351	1.646122
O	-1.639340	0.555244	1.674159
H	-2.138412	0.120869	2.373815
O	1.012788	0.299157	1.727656
H	1.395920	0.822398	2.440833
H	0.030113	0.417764	1.794526
O	-1.551799	3.145794	0.625293
H	-1.674920	2.323598	1.134388
H	-2.445411	3.464013	0.460868
O	-0.637517	1.753166	-1.524935
H	-1.142500	0.921688	-1.405986
H	-0.988640	2.346930	-0.818093
H	1.104362	-1.511602	1.831486

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	0.991972
O1	H3	0.963144
H4	O9	1.030841
H5	O13	0.986452
H6	O17	0.985120
O7	H11	0.984970
O7	H8	0.962425
O9	H10	1.014565
O9	H12	1.053685
O13	H14	0.963975
O15	H16	0.962678
O15	H28	0.977177
O17	H18	0.962950
O19	H20	0.963946
O19	H21	0.992063
O22	H24	0.962726
O22	H23	0.974855
O25	H27	0.987658
O25	H26	0.980057

Solvation input


CPCM Dielectric	-0.14217780Eh
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	-687.05275605	Eh
Nuclear Repulsion	632.72905446	Eh
Electronic Energy	-1319.78181051	Eh
One Electron Energy	-2192.95110017	Eh
Two Electron Energy	873.16928966	Eh
Potential Energy	-1369.65754353	Eh
Kinetic Energy	682.60478748	Eh
Virial Ratio	2.00651617

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98602	0.43684	-1.54918
y	-2.19055	0.05858	-2.13197
z	0.73148	-0.13281	0.59867
μ [Debye]			6.86928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05275605	Eh
Dispersion correction	-0.01132115	Eh
Final Single Point Energy	-686.98018465	Eh
CPCM Dielectric	-0.1421778	Eh
Nuclear Repulsion	632.72905446	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497396
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