/9H2O/9Agua-solo/water CONF241

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF241_orca
O	0.741605	0.020873	-1.278721
H	-0.023500	-0.098982	-0.679163
H	1.420106	-0.580984	-0.902284
H	-0.070332	-0.695846	-2.675898
H	0.176337	-1.923275	2.689385
H	-2.113171	-1.185677	-2.349304
O	2.454658	-1.658031	0.089526
H	1.811931	-1.680286	0.825898
O	-1.565523	2.355194	0.747518
H	-0.593328	2.448909	0.611034
H	3.139371	-1.053962	0.395858
H	-1.955921	2.677413	-0.071164
O	0.503639	-1.312463	2.021137
H	-0.274474	-1.041743	1.483041
O	-0.667430	-1.077465	-3.355749
H	-0.832671	-0.351097	-3.964521
O	-2.860523	-1.206519	-1.710623
H	-3.028940	-2.143289	-1.567244
O	1.132285	2.376666	0.353448
H	1.115186	1.652632	-0.295804
H	1.408165	1.937959	1.186893
O	1.783685	1.043370	2.685901
H	1.323480	0.195896	2.517061
H	1.242988	1.479559	3.352645
O	-1.460670	-0.348514	0.457638
H	-1.610501	0.617907	0.568066
H	-2.034455	-0.658170	-0.280364

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	0.979398
O1	H3	0.981988
H4	O15	0.982017
H5	O13	0.962691
H6	O17	0.983302
O7	H8	0.977669
O7	H11	0.963105
O9	H10	0.986191
O9	H12	0.962536
O13	H14	0.984021
O15	H16	0.962039
O17	H18	0.962528
O19	H21	0.981430
O19	H20	0.972649
O22	H23	0.979034
O22	H24	0.962892
O25	H27	0.984765
O25	H26	0.984181

Solvation input


CPCM Dielectric	-0.07318294Eh
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	-686.59016716	Eh
Nuclear Repulsion	595.82879790	Eh
Electronic Energy	-1282.41896506	Eh
One Electron Energy	-2133.47735148	Eh
Two Electron Energy	851.05838642	Eh
Potential Energy	-1368.85438117	Eh
Kinetic Energy	682.26421402	Eh
Virial Ratio	2.00634058

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85166	0.00790	-0.84376
y	-0.65695	-0.29662	-0.95357
z	0.68585	0.16333	0.84918
μ [Debye]			3.89014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59016716	Eh
Dispersion correction	-0.01033085	Eh
Final Single Point Energy	-686.52083479	Eh
CPCM Dielectric	-0.07318294	Eh
Nuclear Repulsion	595.8287979	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF241_orca
O	0.743012	0.021756	-1.278716
H	-0.022832	-0.098152	-0.680390
H	1.418916	-0.583920	-0.904010
H	-0.071442	-0.693677	-2.678104
H	0.177429	-1.924164	2.689132
H	-2.114688	-1.185778	-2.349943
O	2.456588	-1.658978	0.089413
H	1.814066	-1.679828	0.825557
O	-1.566336	2.357810	0.746243
H	-0.593947	2.450717	0.613801
H	3.141371	-1.055932	0.395788
H	-1.953012	2.678721	-0.074224
O	0.504416	-1.313225	2.021519
H	-0.274451	-1.040446	1.486413
O	-0.668639	-1.077368	-3.356183
H	-0.836954	-0.351867	-3.965226
O	-2.861094	-1.208367	-1.710186
H	-3.026020	-2.145141	-1.565076
O	1.133600	2.377669	0.355033
H	1.118217	1.654824	-0.295499
H	1.408404	1.937472	1.187566
O	1.780878	1.043552	2.687710
H	1.325218	0.194304	2.517486
H	1.236770	1.477897	3.351749
O	-1.461932	-0.347670	0.458479
H	-1.611102	0.618823	0.565605
H	-2.034442	-0.658961	-0.279729

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	0.979229
O1	H3	0.981883
H4	O15	0.981659
H5	O13	0.962224
H6	O17	0.983322
O7	H8	0.977332
O7	H11	0.962527
O9	H10	0.985755
O9	H12	0.962117
O13	H14	0.983555
O15	H16	0.962089
O17	H18	0.962187
O19	H21	0.981021
O19	H20	0.972591
O22	H23	0.978685
O22	H24	0.962111
O25	H27	0.984693
O25	H26	0.983787

Solvation input


CPCM Dielectric	-0.07321028Eh
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	-686.59004412	Eh
Nuclear Repulsion	595.64907170	Eh
Electronic Energy	-1282.23911582	Eh
One Electron Energy	-2133.11007217	Eh
Two Electron Energy	850.87095635	Eh
Potential Energy	-1368.86295301	Eh
Kinetic Energy	682.27290890	Eh
Virial Ratio	2.00632758

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84858	0.00817	-0.84041
y	-0.66211	-0.29745	-0.95956
z	0.67777	0.16167	0.83943
μ [Debye]			3.88130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59004412	Eh
Dispersion correction	-0.01032424	Eh
Final Single Point Energy	-686.52081395	Eh
CPCM Dielectric	-0.07321028	Eh
Nuclear Repulsion	595.6490717	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF241_orca
O	0.744927	0.022588	-1.281571
H	-0.018575	-0.095588	-0.680709
H	1.422217	-0.580565	-0.906064
H	-0.075060	-0.695076	-2.683677
H	0.178972	-1.927027	2.689140
H	-2.116048	-1.190437	-2.349526
O	2.460254	-1.662082	0.087906
H	1.819218	-1.681776	0.824583
O	-1.565532	2.365000	0.742459
H	-0.593908	2.456041	0.610455
H	3.146121	-1.061519	0.394666
H	-1.950715	2.682509	-0.079426
O	0.506649	-1.315871	2.022868
H	-0.271675	-1.043749	1.488283
O	-0.674097	-1.076821	-3.360193
H	-0.845640	-0.349551	-3.966270
O	-2.861861	-1.213334	-1.709206
H	-3.022022	-2.149722	-1.558895
O	1.139687	2.380580	0.358445
H	1.123802	1.657755	-0.291808
H	1.408553	1.938990	1.191546
O	1.774035	1.042113	2.692552
H	1.320643	0.193045	2.519087
H	1.225791	1.476876	3.351536
O	-1.464808	-0.345934	0.460296
H	-1.613098	0.619956	0.566853
H	-2.035832	-0.656334	-0.279120

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	0.978742
O1	H3	0.981591
H4	O15	0.980943
H5	O13	0.961666
H6	O17	0.983245
O7	H8	0.976733
O7	H11	0.961869
O9	H10	0.984767
O9	H12	0.961599
O13	H14	0.982660
O15	H16	0.962122
O17	H18	0.961804
O19	H21	0.980484
O19	H20	0.972398
O22	H23	0.978044
O22	H24	0.961171
O25	H27	0.984455
O25	H26	0.982999

Solvation input


CPCM Dielectric	-0.07338297Eh
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	-686.58979404	Eh
Nuclear Repulsion	595.10275712	Eh
Electronic Energy	-1281.69255116	Eh
One Electron Energy	-2132.00060503	Eh
Two Electron Energy	850.30805388	Eh
Potential Energy	-1368.87378694	Eh
Kinetic Energy	682.28399290	Eh
Virial Ratio	2.00631086

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84548	0.00860	-0.83688
y	-0.66476	-0.30068	-0.96544
z	0.67716	0.15817	0.83532
μ [Debye]			3.88007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58979404	Eh
Dispersion correction	-0.01030462	Eh
Final Single Point Energy	-686.5208288	Eh
CPCM Dielectric	-0.07338297	Eh
Nuclear Repulsion	595.10275712	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF241_orca
O	0.744927	0.022588	-1.281571
H	-0.018575	-0.095588	-0.680709
H	1.422217	-0.580565	-0.906064
H	-0.075060	-0.695076	-2.683677
H	0.178972	-1.927027	2.689140
H	-2.116048	-1.190437	-2.349526
O	2.460254	-1.662082	0.087906
H	1.819218	-1.681776	0.824583
O	-1.565532	2.365000	0.742459
H	-0.593908	2.456041	0.610455
H	3.146121	-1.061519	0.394666
H	-1.950715	2.682509	-0.079426
O	0.506649	-1.315871	2.022868
H	-0.271675	-1.043749	1.488283
O	-0.674097	-1.076821	-3.360193
H	-0.845640	-0.349551	-3.966270
O	-2.861861	-1.213334	-1.709206
H	-3.022022	-2.149722	-1.558895
O	1.139687	2.380580	0.358445
H	1.123802	1.657755	-0.291808
H	1.408553	1.938990	1.191546
O	1.774035	1.042113	2.692552
H	1.320643	0.193045	2.519087
H	1.225791	1.476876	3.351536
O	-1.464808	-0.345934	0.460296
H	-1.613098	0.619956	0.566853
H	-2.035832	-0.656334	-0.279120

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	0.978742
O1	H3	0.981591
H4	O15	0.980943
H5	O13	0.961666
H6	O17	0.983245
O7	H8	0.976733
O7	H11	0.961869
O9	H10	0.984767
O9	H12	0.961599
O13	H14	0.982660
O15	H16	0.962122
O17	H18	0.961804
O19	H21	0.980484
O19	H20	0.972398
O22	H23	0.978044
O22	H24	0.961171
O25	H27	0.984455
O25	H26	0.982999

Solvation input


CPCM Dielectric	-0.07338237Eh
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	-686.58975876	Eh
Nuclear Repulsion	595.10275712	Eh
Electronic Energy	-1281.69251588	Eh
One Electron Energy	-2131.99848971	Eh
Two Electron Energy	850.30597383	Eh
Potential Energy	-1368.87116294	Eh
Kinetic Energy	682.28140417	Eh
Virial Ratio	2.00631463

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84548	0.00864	-0.83684
y	-0.66476	-0.30079	-0.96555
z	0.67716	0.15820	0.83536
μ [Debye]			3.88023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58975876	Eh
Dispersion correction	-0.01030462	Eh
Final Single Point Energy	-686.52079352	Eh
CPCM Dielectric	-0.07338237	Eh
Nuclear Repulsion	595.10275712	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF241_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497218
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 )
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