/9H2O/9Agua-solo/water CONF114

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF114_orca
O	1.582710	0.081084	1.032286
H	0.639451	0.190626	1.289168
H	1.605455	0.330811	0.090163
H	-1.273443	1.193881	1.106534
H	0.523718	-3.253378	0.799126
H	0.486338	0.659018	-1.882436
O	2.048194	-2.546273	0.884791
H	2.407282	-2.795743	1.741953
O	-1.192790	0.461726	-2.037708
H	-1.384877	-0.313322	-1.477093
H	1.877738	-1.573032	0.956767
H	-1.450347	1.220621	-1.483584
O	-0.394134	-3.622783	0.749526
H	-0.701324	-3.621257	1.664130
O	-1.084684	0.381515	1.610669
H	-1.394191	-0.334672	1.019472
O	1.429093	0.863407	-1.660283
H	1.958857	0.559238	-2.403178
O	-1.486058	2.543108	-0.145236
H	-0.592162	2.938965	-0.261013
H	-2.099634	3.279867	-0.068362
O	-1.789595	-1.570068	-0.218981
H	-1.277499	-2.360512	0.096017
H	-2.717475	-1.817224	-0.158289
O	1.085158	3.350538	-0.531640
H	1.458321	3.197247	0.343386
H	1.318025	2.539816	-1.029123

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	H3	0.974924
O1	H2	0.983730
H4	O15	0.974536
H5	O13	0.990642
H6	O17	0.989906
O7	H11	0.990673
O7	H8	0.962240
O9	H12	0.974326
O9	H10	0.975646
O13	H14	0.964815
O15	H16	0.978893
O17	H18	0.961801
O19	H21	0.961873
O19	H20	0.984458
O22	H23	0.993110
O22	H24	0.962149
O25	H27	0.979279
O25	H26	0.963545

Solvation input


CPCM Dielectric	-0.07049304Eh
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	-686.59134195	Eh
Nuclear Repulsion	598.62464789	Eh
Electronic Energy	-1285.21598984	Eh
One Electron Energy	-2139.72421613	Eh
Two Electron Energy	854.50822629	Eh
Potential Energy	-1368.86428875	Eh
Kinetic Energy	682.27294680	Eh
Virial Ratio	2.00632942

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84198	-0.06623	-0.90821
y	0.13022	0.08652	0.21674
z	0.81304	-0.20779	0.60525
μ [Debye]			2.82832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59134195	Eh
Dispersion correction	-0.01035433	Eh
Final Single Point Energy	-686.52172917	Eh
CPCM Dielectric	-0.07049304	Eh
Nuclear Repulsion	598.62464789	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF114_orca
O	1.584622	0.081137	1.032628
H	0.642179	0.192867	1.290536
H	1.606542	0.330050	0.090319
H	-1.272531	1.194636	1.108042
H	0.524509	-3.249299	0.802916
H	0.486042	0.652465	-1.878821
O	2.051246	-2.546883	0.886912
H	2.405092	-2.797119	1.745796
O	-1.194707	0.461028	-2.038563
H	-1.387961	-0.313254	-1.477304
H	1.879637	-1.574053	0.959086
H	-1.452167	1.220650	-1.485491
O	-0.392316	-3.618316	0.744193
H	-0.700638	-3.635351	1.656385
O	-1.083960	0.383172	1.613509
H	-1.394513	-0.333582	1.023998
O	1.427764	0.865161	-1.660655
H	1.958043	0.562425	-2.404025
O	-1.484837	2.542639	-0.144637
H	-0.592479	2.939408	-0.267576
H	-2.099354	3.278883	-0.070471
O	-1.792518	-1.568935	-0.217576
H	-1.280147	-2.359342	0.093944
H	-2.720124	-1.817304	-0.158173
O	1.086274	3.351602	-0.532478
H	1.460441	3.201002	0.341961
H	1.317996	2.539525	-1.027392

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	H3	0.974877
O1	H2	0.983463
H4	O15	0.974438
H5	O13	0.990045
H6	O17	0.989786
O7	H11	0.990483
O7	H8	0.962033
O9	H12	0.974269
O9	H10	0.975639
O13	H14	0.963040
O15	H16	0.978623
O17	H18	0.962000
O19	H21	0.961866
O19	H20	0.984298
O22	H23	0.992125
O22	H24	0.962117
O25	H27	0.978828
O25	H26	0.962977

Solvation input


CPCM Dielectric	-0.07045969Eh
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	-686.59128754	Eh
Nuclear Repulsion	598.52165138	Eh
Electronic Energy	-1285.11293892	Eh
One Electron Energy	-2139.52648468	Eh
Two Electron Energy	854.41354576	Eh
Potential Energy	-1368.87477995	Eh
Kinetic Energy	682.28349241	Eh
Virial Ratio	2.00631379

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85114	-0.06481	-0.91595
y	0.10937	0.08560	0.19497
z	0.81327	-0.20693	0.60634
μ [Debye]			2.83570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59128754	Eh
Dispersion correction	-0.01034686	Eh
Final Single Point Energy	-686.52174448	Eh
CPCM Dielectric	-0.07045969	Eh
Nuclear Repulsion	598.52165138	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF114_orca
O	1.584622	0.081137	1.032628
H	0.642179	0.192867	1.290536
H	1.606542	0.330050	0.090319
H	-1.272531	1.194636	1.108042
H	0.524509	-3.249299	0.802916
H	0.486042	0.652465	-1.878821
O	2.051246	-2.546883	0.886912
H	2.405092	-2.797119	1.745796
O	-1.194707	0.461028	-2.038563
H	-1.387961	-0.313254	-1.477304
H	1.879637	-1.574053	0.959086
H	-1.452167	1.220650	-1.485491
O	-0.392316	-3.618316	0.744193
H	-0.700638	-3.635351	1.656385
O	-1.083960	0.383172	1.613509
H	-1.394513	-0.333582	1.023998
O	1.427764	0.865161	-1.660655
H	1.958043	0.562425	-2.404025
O	-1.484837	2.542639	-0.144637
H	-0.592479	2.939408	-0.267576
H	-2.099354	3.278883	-0.070471
O	-1.792518	-1.568935	-0.217576
H	-1.280147	-2.359342	0.093944
H	-2.720124	-1.817304	-0.158173
O	1.086274	3.351602	-0.532478
H	1.460441	3.201002	0.341961
H	1.317996	2.539525	-1.027392

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	H3	0.974877
O1	H2	0.983463
H4	O15	0.974438
H5	O13	0.990045
H6	O17	0.989786
O7	H11	0.990483
O7	H8	0.962033
O9	H12	0.974269
O9	H10	0.975639
O13	H14	0.963040
O15	H16	0.978623
O17	H18	0.962000
O19	H21	0.961866
O19	H20	0.984298
O22	H23	0.992125
O22	H24	0.962117
O25	H27	0.978828
O25	H26	0.962977

Solvation input


CPCM Dielectric	-0.07046077Eh
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	-686.59125736	Eh
Nuclear Repulsion	598.52165138	Eh
Electronic Energy	-1285.11290874	Eh
One Electron Energy	-2139.52471764	Eh
Two Electron Energy	854.41180890	Eh
Potential Energy	-1368.87268228	Eh
Kinetic Energy	682.28142492	Eh
Virial Ratio	2.00631680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85114	-0.06477	-0.91592
y	0.10937	0.08555	0.19492
z	0.81327	-0.20656	0.60670
μ [Debye]			2.83611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59125736	Eh
Dispersion correction	-0.01034686	Eh
Final Single Point Energy	-686.5217143	Eh
CPCM Dielectric	-0.07046077	Eh
Nuclear Repulsion	598.52165138	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF114_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497134
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