/9H2O/9Agua-solo/water CONF53

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF53_orca
O	1.463659	1.153090	1.226729
H	1.266319	1.248933	0.274625
H	1.494091	0.186072	1.347246
H	-1.425970	-0.223668	1.982895
H	-2.079818	0.818754	-0.717867
H	1.734537	-0.002517	-2.370295
O	1.065901	-2.614419	-1.207613
H	1.537576	-1.975802	-1.790398
O	-2.532783	2.431971	0.041116
H	-3.447408	2.320866	0.317397
H	0.133707	-2.452726	-1.389650
H	-2.009531	2.251011	0.848875
O	-1.673107	-0.035176	-0.964682
H	-1.597549	-0.507197	-0.108815
O	-1.468608	-1.121051	1.613358
H	-0.530878	-1.396645	1.578031
O	2.263128	-0.729348	-2.765874
H	1.886035	-0.854030	-3.642302
O	0.723199	1.077147	-1.454928
H	-0.144166	0.621529	-1.301228
H	0.497877	1.914998	-1.873768
O	-1.001400	1.662124	2.190483
H	-0.069696	1.530087	1.885903
H	-0.945756	2.171428	3.004585
O	1.226849	-1.651292	1.293361
H	1.693855	-2.290684	1.840455
H	1.225100	-2.023710	0.376675

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.977052
O1	H3	0.974974
H4	O15	0.971428
H5	O13	0.977511
H6	O17	0.981924
O7	H11	0.963467
O7	H8	0.984859
O9	H12	0.979292
O9	H10	0.961881
O13	H14	0.980317
O15	H16	0.978027
O17	H18	0.962222
O19	H21	0.963427
O19	H20	0.991733
O22	H23	0.989078
O22	H24	0.961899
O25	H27	0.989450
O25	H26	0.962408

Solvation input


CPCM Dielectric	-0.07058628Eh
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	-686.59078874	Eh
Nuclear Repulsion	604.28795276	Eh
Electronic Energy	-1290.87874150	Eh
One Electron Energy	-2150.79624913	Eh
Two Electron Energy	859.91750763	Eh
Potential Energy	-1368.86071341	Eh
Kinetic Energy	682.26992466	Eh
Virial Ratio	2.00633307

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76190	0.23528	-0.52662
y	0.82454	0.04612	0.87066
z	0.26508	-0.08908	0.17600
μ [Debye]			2.62477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59078874	Eh
Dispersion correction	-0.01060748	Eh
Final Single Point Energy	-686.52206708	Eh
CPCM Dielectric	-0.07058628	Eh
Nuclear Repulsion	604.28795276	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF53_orca
O	1.462105	1.153360	1.228498
H	1.266212	1.249932	0.276070
H	1.494563	0.186327	1.347764
H	-1.428118	-0.223847	1.983715
H	-2.081596	0.819751	-0.717530
H	1.737944	-0.002294	-2.366849
O	1.065600	-2.613834	-1.206873
H	1.535635	-1.976633	-1.792062
O	-2.533180	2.428935	0.042326
H	-3.446274	2.312803	0.321279
H	0.133435	-2.454272	-1.387578
H	-2.006326	2.252848	0.849023
O	-1.673368	-0.033278	-0.967654
H	-1.597323	-0.506065	-0.112947
O	-1.467544	-1.119381	1.610303
H	-0.529821	-1.394241	1.577142
O	2.262336	-0.730470	-2.765578
H	1.879777	-0.854936	-3.639609
O	0.723598	1.076586	-1.452943
H	-0.146642	0.624808	-1.302846
H	0.505094	1.913198	-1.876896
O	-1.001739	1.660089	2.191296
H	-0.071064	1.536978	1.879675
H	-0.944913	2.166901	3.006913
O	1.228412	-1.649938	1.292106
H	1.691490	-2.290032	1.841150
H	1.226870	-2.023545	0.376410

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.977149
O1	H3	0.974900
H4	O15	0.971067
H5	O13	0.978198
H6	O17	0.981943
O7	H11	0.962832
O7	H8	0.984583
O9	H12	0.979460
O9	H10	0.961791
O13	H14	0.979711
O15	H16	0.977738
O17	H18	0.962171
O19	H21	0.963016
O19	H20	0.991943
O22	H23	0.989151
O22	H24	0.961935
O25	H27	0.988981
O25	H26	0.962087

Solvation input


CPCM Dielectric	-0.07044376Eh
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	-686.59085153	Eh
Nuclear Repulsion	604.45845723	Eh
Electronic Energy	-1291.04930876	Eh
One Electron Energy	-2151.14689570	Eh
Two Electron Energy	860.09758694	Eh
Potential Energy	-1368.86797853	Eh
Kinetic Energy	682.27712700	Eh
Virial Ratio	2.00632254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76036	0.23444	-0.52593
y	0.82698	0.04734	0.87432
z	0.26624	-0.08872	0.17752
μ [Debye]			2.63238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59085153	Eh
Dispersion correction	-0.01061086	Eh
Final Single Point Energy	-686.52208571	Eh
CPCM Dielectric	-0.07044376	Eh
Nuclear Repulsion	604.45845723	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF53_orca
O	1.462105	1.153360	1.228498
H	1.266212	1.249932	0.276070
H	1.494563	0.186327	1.347764
H	-1.428118	-0.223847	1.983715
H	-2.081596	0.819751	-0.717530
H	1.737944	-0.002294	-2.366849
O	1.065600	-2.613834	-1.206873
H	1.535635	-1.976633	-1.792062
O	-2.533180	2.428935	0.042326
H	-3.446274	2.312803	0.321279
H	0.133435	-2.454272	-1.387578
H	-2.006326	2.252848	0.849023
O	-1.673368	-0.033278	-0.967654
H	-1.597323	-0.506065	-0.112947
O	-1.467544	-1.119381	1.610303
H	-0.529821	-1.394241	1.577142
O	2.262336	-0.730470	-2.765578
H	1.879777	-0.854936	-3.639609
O	0.723598	1.076586	-1.452943
H	-0.146642	0.624808	-1.302846
H	0.505094	1.913198	-1.876896
O	-1.001739	1.660089	2.191296
H	-0.071064	1.536978	1.879675
H	-0.944913	2.166901	3.006913
O	1.228412	-1.649938	1.292106
H	1.691490	-2.290032	1.841150
H	1.226870	-2.023545	0.376410

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.977149
O1	H3	0.974900
H4	O15	0.971067
H5	O13	0.978198
H6	O17	0.981943
O7	H11	0.962832
O7	H8	0.984583
O9	H12	0.979460
O9	H10	0.961791
O13	H14	0.979711
O15	H16	0.977738
O17	H18	0.962171
O19	H21	0.963016
O19	H20	0.991943
O22	H23	0.989151
O22	H24	0.961935
O25	H27	0.988981
O25	H26	0.962087

Solvation input


CPCM Dielectric	-0.07044376Eh
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	-686.59082627	Eh
Nuclear Repulsion	604.45845723	Eh
Electronic Energy	-1291.04928349	Eh
One Electron Energy	-2151.14546907	Eh
Two Electron Energy	860.09618558	Eh
Potential Energy	-1368.86637125	Eh
Kinetic Energy	682.27554499	Eh
Virial Ratio	2.00632484

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76036	0.23446	-0.52590
y	0.82698	0.04745	0.87443
z	0.26624	-0.08860	0.17764
μ [Debye]			2.63264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59082627	Eh
Dispersion correction	-0.01061086	Eh
Final Single Point Energy	-686.52206044	Eh
CPCM Dielectric	-0.07044376	Eh
Nuclear Repulsion	604.45845723	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF53_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497246
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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