/9H2O/9Agua-solo/water CONF18

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF18_orca
O	0.359610	-2.294131	-0.990267
H	1.126354	-2.078476	-0.422518
H	-0.406513	-2.238054	-0.392775
H	-2.648532	1.146730	-0.489705
H	-2.522413	-2.073254	1.115618
H	2.312087	1.353741	0.047308
O	-2.093564	2.660504	0.362412
H	-2.185806	3.348967	-0.304766
O	0.511442	1.642231	0.153114
H	0.294976	1.142191	-0.662163
H	-1.149129	2.409782	0.322877
H	0.385237	0.990286	0.880991
O	-1.811015	-1.561882	0.716907
H	-2.245802	-0.893283	0.135366
O	-2.787515	0.315176	-0.986629
H	-2.002861	0.257974	-1.558132
O	3.224598	0.999359	0.028658
H	3.624016	1.321889	0.843192
O	-0.177523	0.118085	-2.064315
H	0.262846	0.250928	-2.909226
H	0.072627	-0.787996	-1.759826
O	0.198932	-0.275320	2.110798
H	0.972801	-0.792200	1.836583
H	-0.558008	-0.743743	1.707306
O	2.408596	-1.516160	0.705678
H	3.157795	-2.085447	0.907372
H	2.788825	-0.650919	0.432425

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	0.978132
O1	H3	0.973183
H4	O15	0.978638
H5	O13	0.962579
H6	O17	0.979087
O7	H8	0.963128
O7	H11	0.977948
O9	H12	0.985274
O9	H10	0.980599
O13	H14	0.987043
O15	H16	0.972404
O17	H18	0.962822
O19	H21	0.988064
O19	H20	0.962001
O22	H23	0.970171
O22	H24	0.977335
O25	H26	0.962324
O25	H27	0.983811

Solvation input


CPCM Dielectric	-0.06777659Eh
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	-686.59566534	Eh
Nuclear Repulsion	611.80641800	Eh
Electronic Energy	-1298.40208333	Eh
One Electron Energy	-2165.73184905	Eh
Two Electron Energy	867.32976572	Eh
Potential Energy	-1368.83837259	Eh
Kinetic Energy	682.24270725	Eh
Virial Ratio	2.00638037

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.34125	0.19105	1.53230
y	-0.24689	-0.05390	-0.30078
z	-0.28532	-0.04133	-0.32665
μ [Debye]			4.05504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59566534	Eh
Dispersion correction	-0.01092718	Eh
Final Single Point Energy	-686.52357337	Eh
CPCM Dielectric	-0.06777659	Eh
Nuclear Repulsion	611.806418	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF18_orca
O	0.357510	-2.292311	-0.991479
H	1.124884	-2.081269	-0.422868
H	-0.407383	-2.237203	-0.392552
H	-2.648975	1.145919	-0.491053
H	-2.521498	-2.072494	1.117282
H	2.311466	1.353931	0.049803
O	-2.096317	2.661334	0.360061
H	-2.185704	3.344554	-0.311531
O	0.509262	1.643581	0.155037
H	0.295505	1.142068	-0.660286
H	-1.151088	2.412962	0.328056
H	0.383978	0.990965	0.882233
O	-1.810457	-1.562703	0.717333
H	-2.245100	-0.893396	0.136786
O	-2.786232	0.312141	-0.985059
H	-2.002354	0.259364	-1.558193
O	3.222454	0.996379	0.027651
H	3.625688	1.320184	0.839243
O	-0.175728	0.120756	-2.063219
H	0.265465	0.254299	-2.907546
H	0.074538	-0.785535	-1.759226
O	0.202186	-0.275925	2.109900
H	0.974531	-0.792872	1.831603
H	-0.556135	-0.744053	1.707541
O	2.407536	-1.517023	0.703562
H	3.155507	-2.084231	0.913746
H	2.788530	-0.652488	0.429497

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	0.978121
O1	H3	0.973043
H4	O15	0.978809
H5	O13	0.961990
H6	O17	0.978894
O7	H8	0.962193
O7	H11	0.977840
O9	H12	0.985098
O9	H10	0.980795
O13	H14	0.986874
O15	H16	0.972488
O17	H18	0.962356
O19	H21	0.988134
O19	H20	0.961963
O22	H23	0.970155
O22	H24	0.977797
O25	H26	0.961958
O25	H27	0.983712

Solvation input


CPCM Dielectric	-0.06764952Eh
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	-686.59573433	Eh
Nuclear Repulsion	611.94744225	Eh
Electronic Energy	-1298.54317659	Eh
One Electron Energy	-2166.01862608	Eh
Two Electron Energy	867.47544950	Eh
Potential Energy	-1368.84629710	Eh
Kinetic Energy	682.25056277	Eh
Virial Ratio	2.00636888

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.34961	0.19198	1.54159
y	-0.24285	-0.05366	-0.29650
z	-0.27887	-0.04266	-0.32153
μ [Debye]			4.07307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59573433	Eh
Dispersion correction	-0.01093108	Eh
Final Single Point Energy	-686.52360607	Eh
CPCM Dielectric	-0.06764952	Eh
Nuclear Repulsion	611.94744225	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF18_orca
O	0.353593	-2.290353	-0.993912
H	1.121676	-2.081436	-0.425587
H	-0.409751	-2.233485	-0.393178
H	-2.646085	1.141607	-0.488165
H	-2.519774	-2.070939	1.120628
H	2.311498	1.350297	0.048026
O	-2.100224	2.663637	0.356331
H	-2.191749	3.338781	-0.322031
O	0.507872	1.647023	0.161218
H	0.292039	1.146699	-0.654727
H	-1.155175	2.416023	0.323336
H	0.382409	0.992251	0.886291
O	-1.809715	-1.562313	0.718781
H	-2.244591	-0.895512	0.135305
O	-2.785461	0.308434	-0.983120
H	-1.999742	0.258135	-1.554218
O	3.221141	0.990181	0.024247
H	3.625779	1.315208	0.834143
O	-0.169467	0.127169	-2.058637
H	0.273274	0.261437	-2.902024
H	0.075747	-0.781828	-1.757703
O	0.208379	-0.277728	2.108419
H	0.979709	-0.793458	1.823922
H	-0.550603	-0.746366	1.706940
O	2.404334	-1.518573	0.701765
H	3.150428	-2.083408	0.923373
H	2.786555	-0.654630	0.426973

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	0.978055
O1	H3	0.973041
H4	O15	0.979073
H5	O13	0.961439
H6	O17	0.978621
O7	H8	0.961442
O7	H11	0.977507
O9	H12	0.984986
O9	H10	0.981160
O13	H14	0.987008
O15	H16	0.972644
O17	H18	0.961928
O19	H21	0.988416
O19	H20	0.961951
O22	H23	0.970498
O22	H24	0.978193
O25	H26	0.961668
O25	H27	0.983870

Solvation input


CPCM Dielectric	-0.06778671Eh
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	-686.59584296	Eh
Nuclear Repulsion	612.16244131	Eh
Electronic Energy	-1298.75828427	Eh
One Electron Energy	-2166.42846860	Eh
Two Electron Energy	867.67018434	Eh
Potential Energy	-1368.84986965	Eh
Kinetic Energy	682.25402669	Eh
Virial Ratio	2.00636393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.34904	0.19387	1.54291
y	-0.24603	-0.05416	-0.30019
z	-0.28207	-0.04470	-0.32676
μ [Debye]			4.08071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59584296	Eh
Dispersion correction	-0.01094212	Eh
Final Single Point Energy	-686.52362336	Eh
CPCM Dielectric	-0.06778671	Eh
Nuclear Repulsion	612.16244131	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF18_orca
O	0.353593	-2.290353	-0.993912
H	1.121676	-2.081436	-0.425587
H	-0.409751	-2.233485	-0.393178
H	-2.646085	1.141607	-0.488165
H	-2.519774	-2.070939	1.120628
H	2.311498	1.350297	0.048026
O	-2.100224	2.663637	0.356331
H	-2.191749	3.338781	-0.322031
O	0.507872	1.647023	0.161218
H	0.292039	1.146699	-0.654727
H	-1.155175	2.416023	0.323336
H	0.382409	0.992251	0.886291
O	-1.809715	-1.562313	0.718781
H	-2.244591	-0.895512	0.135305
O	-2.785461	0.308434	-0.983120
H	-1.999742	0.258135	-1.554218
O	3.221141	0.990181	0.024247
H	3.625779	1.315208	0.834143
O	-0.169467	0.127169	-2.058637
H	0.273274	0.261437	-2.902024
H	0.075747	-0.781828	-1.757703
O	0.208379	-0.277728	2.108419
H	0.979709	-0.793458	1.823922
H	-0.550603	-0.746366	1.706940
O	2.404334	-1.518573	0.701765
H	3.150428	-2.083408	0.923373
H	2.786555	-0.654630	0.426973

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	0.978055
O1	H3	0.973041
H4	O15	0.979073
H5	O13	0.961439
H6	O17	0.978621
O7	H8	0.961442
O7	H11	0.977507
O9	H12	0.984986
O9	H10	0.981160
O13	H14	0.987008
O15	H16	0.972644
O17	H18	0.961928
O19	H21	0.988416
O19	H20	0.961951
O22	H23	0.970498
O22	H24	0.978193
O25	H26	0.961668
O25	H27	0.983870

Solvation input


CPCM Dielectric	-0.06778814Eh
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	-686.59584232	Eh
Nuclear Repulsion	612.16244131	Eh
Electronic Energy	-1298.75828363	Eh
One Electron Energy	-2166.42875906	Eh
Two Electron Energy	867.67047543	Eh
Potential Energy	-1368.84999827	Eh
Kinetic Energy	682.25415595	Eh
Virial Ratio	2.00636374

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.34904	0.19402	1.54306
y	-0.24603	-0.05423	-0.30025
z	-0.28207	-0.04472	-0.32679
μ [Debye]			4.08112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59584232	Eh
Dispersion correction	-0.01094212	Eh
Final Single Point Energy	-686.52362272	Eh
CPCM Dielectric	-0.06778814	Eh
Nuclear Repulsion	612.16244131	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497176
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