/9H2O/9Agua-solo/water CONF121

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF121_orca
O	1.244659	-0.374192	1.603487
H	1.689898	-0.255863	0.718702
H	1.888963	-0.818326	2.164030
H	-0.275479	-1.301573	1.228654
H	-2.950918	0.402919	2.289549
H	2.025391	-2.155260	-2.988747
O	0.730870	2.239108	2.094168
H	1.436891	2.686469	1.613525
O	-1.285519	2.186339	0.333552
H	-0.557398	2.267403	0.999327
H	0.959564	1.284044	2.019466
H	-1.643821	3.073171	0.225728
O	-2.956259	0.273811	1.336322
H	-2.408823	1.008256	0.985371
O	-1.107472	-1.722959	0.937783
H	-1.797807	-1.045399	1.103606
O	1.826617	-2.397502	-2.079203
H	0.865676	-2.226977	-1.988066
O	0.000916	1.073144	-1.875976
H	-0.453161	1.509576	-1.130228
H	-0.377800	0.175700	-1.901436
O	-0.774610	-1.624220	-1.691938
H	-1.520757	-2.048302	-2.126375
H	-0.943772	-1.694923	-0.714720
O	2.307753	0.025752	-0.781672
H	2.263343	-0.852533	-1.211228
H	1.549796	0.506897	-1.181142

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	0.997539
O1	H3	0.962596
H4	O15	0.976926
H5	O13	0.961945
H6	O17	0.962010
O7	H8	0.964166
O7	H11	0.984900
O9	H12	0.962537
O9	H10	0.989943
O13	H14	0.980950
O15	H16	0.981401
O17	H18	0.980200
O19	H20	0.976114
O19	H21	0.974413
O22	H24	0.994268
O22	H23	0.961934
O25	H27	0.982637
O25	H26	0.978711

Solvation input


CPCM Dielectric	-0.07195518Eh
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	-686.59382385	Eh
Nuclear Repulsion	605.75735251	Eh
Electronic Energy	-1292.35117636	Eh
One Electron Energy	-2153.96383898	Eh
Two Electron Energy	861.61266262	Eh
Potential Energy	-1368.88083422	Eh
Kinetic Energy	682.28701037	Eh
Virial Ratio	2.00631232

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18655	-0.11425	-0.30080
y	0.96281	0.16499	1.12780
z	0.29380	0.23084	0.52464
μ [Debye]			3.25276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59382385	Eh
Dispersion correction	-0.01046507	Eh
Final Single Point Energy	-686.52405643	Eh
CPCM Dielectric	-0.07195518	Eh
Nuclear Repulsion	605.75735251	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF121_orca
O	1.246807	-0.375603	1.603222
H	1.692047	-0.257793	0.718905
H	1.890669	-0.819530	2.164513
H	-0.275376	-1.300895	1.229161
H	-2.950663	0.405480	2.289861
H	2.024900	-2.158438	-2.989680
O	0.727915	2.237416	2.096270
H	1.433869	2.693557	1.626215
O	-1.285481	2.186450	0.332249
H	-0.558732	2.266730	0.999809
H	0.962214	1.285112	2.014359
H	-1.644032	3.073424	0.226080
O	-2.956877	0.273862	1.336985
H	-2.410126	1.008064	0.984376
O	-1.107468	-1.722509	0.938443
H	-1.797269	-1.044092	1.103439
O	1.826247	-2.399761	-2.079789
H	0.865798	-2.226777	-1.988766
O	0.000874	1.074163	-1.878560
H	-0.453223	1.510077	-1.132434
H	-0.378291	0.176730	-1.903093
O	-0.774998	-1.623493	-1.692010
H	-1.521386	-2.048640	-2.125063
H	-0.941000	-1.697512	-0.714457
O	2.307884	0.025307	-0.783108
H	2.262166	-0.853442	-1.211708
H	1.550273	0.506672	-1.182691

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	0.997063
O1	H3	0.962641
H4	O15	0.977063
H5	O13	0.961943
H6	O17	0.962082
O7	H8	0.963010
O7	H11	0.984118
O9	H12	0.962577
O9	H10	0.990073
O13	H14	0.980980
O15	H16	0.981478
O17	H18	0.980138
O19	H20	0.976181
O19	H21	0.974553
O22	H24	0.994306
O22	H23	0.961967
O25	H27	0.982524
O25	H26	0.978769

Solvation input


CPCM Dielectric	-0.07199541Eh
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	-686.59378047	Eh
Nuclear Repulsion	605.61562434	Eh
Electronic Energy	-1292.20940482	Eh
One Electron Energy	-2153.68368245	Eh
Two Electron Energy	861.47427763	Eh
Potential Energy	-1368.88229924	Eh
Kinetic Energy	682.28851877	Eh
Virial Ratio	2.00631003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18143	-0.11372	-0.29515
y	0.97142	0.16517	1.13659
z	0.30083	0.23211	0.53294
μ [Debye]			3.27782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59378047	Eh
Dispersion correction	-0.01045849	Eh
Final Single Point Energy	-686.52406474	Eh
CPCM Dielectric	-0.07199541	Eh
Nuclear Repulsion	605.61562434	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF121_orca
O	1.246807	-0.375603	1.603222
H	1.692047	-0.257793	0.718905
H	1.890669	-0.819530	2.164513
H	-0.275376	-1.300895	1.229161
H	-2.950663	0.405480	2.289861
H	2.024900	-2.158438	-2.989680
O	0.727915	2.237416	2.096270
H	1.433869	2.693557	1.626215
O	-1.285481	2.186450	0.332249
H	-0.558732	2.266730	0.999809
H	0.962214	1.285112	2.014359
H	-1.644032	3.073424	0.226080
O	-2.956877	0.273862	1.336985
H	-2.410126	1.008064	0.984376
O	-1.107468	-1.722509	0.938443
H	-1.797269	-1.044092	1.103439
O	1.826247	-2.399761	-2.079789
H	0.865798	-2.226777	-1.988766
O	0.000874	1.074163	-1.878560
H	-0.453223	1.510077	-1.132434
H	-0.378291	0.176730	-1.903093
O	-0.774998	-1.623493	-1.692010
H	-1.521386	-2.048640	-2.125063
H	-0.941000	-1.697512	-0.714457
O	2.307884	0.025307	-0.783108
H	2.262166	-0.853442	-1.211708
H	1.550273	0.506672	-1.182691

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	0.997063
O1	H3	0.962641
H4	O15	0.977063
H5	O13	0.961943
H6	O17	0.962082
O7	H8	0.963010
O7	H11	0.984118
O9	H12	0.962577
O9	H10	0.990073
O13	H14	0.980980
O15	H16	0.981478
O17	H18	0.980138
O19	H20	0.976181
O19	H21	0.974553
O22	H24	0.994306
O22	H23	0.961967
O25	H27	0.982524
O25	H26	0.978769

Solvation input


CPCM Dielectric	-0.07198709Eh
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	-686.59377037	Eh
Nuclear Repulsion	605.61562434	Eh
Electronic Energy	-1292.20939471	Eh
One Electron Energy	-2153.68381928	Eh
Two Electron Energy	861.47442457	Eh
Potential Energy	-1368.88226018	Eh
Kinetic Energy	682.28848981	Eh
Virial Ratio	2.00631006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18143	-0.11366	-0.29509
y	0.97142	0.16543	1.13685
z	0.30083	0.23209	0.53293
μ [Debye]			3.27835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59377037	Eh
Dispersion correction	-0.01045849	Eh
Final Single Point Energy	-686.52405463	Eh
CPCM Dielectric	-0.07198709	Eh
Nuclear Repulsion	605.61562434	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF121_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497138
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