/9H2O/9Agua-solo/water CONF77

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF77_orca
O	2.496957	-1.259786	-0.043715
H	2.565629	-0.276272	-0.005256
H	3.398533	-1.593658	-0.007637
H	-3.726579	-0.048255	0.836138
H	-2.233341	-1.228995	-0.165360
H	-0.259203	-1.546199	-1.482612
O	2.383576	1.444798	0.056772
H	1.777073	1.526849	-0.710698
O	-1.456180	1.956573	0.061640
H	-1.650929	2.893837	0.183761
H	1.782547	1.472802	0.820475
H	-0.872880	1.703860	0.815742
O	-1.514431	-1.905772	-0.213546
H	-1.957090	-2.756590	-0.296339
O	-3.367756	0.031496	-0.052942
H	-2.754889	0.796899	-0.005710
O	0.498235	-1.323861	-2.056791
H	1.267364	-1.408412	-1.466895
O	0.474871	1.456160	-1.953739
H	-0.246490	1.665852	-1.334611
H	0.445668	0.480702	-2.045070
O	0.370347	-1.527371	1.780084
H	-0.343313	-1.712138	1.137445
H	1.182015	-1.551505	1.240198
O	0.275241	1.147109	1.957767
H	0.178904	1.424480	2.874274
H	0.272828	0.156225	1.965888

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	0.986658
O1	H3	0.962087
H4	O15	0.962069
H5	O13	0.988524
H6	O17	0.976129
O7	H11	0.972246
O7	H8	0.981625
O9	H10	0.965041
O9	H12	0.986292
O13	H14	0.962649
O15	H16	0.981671
O17	H18	0.972978
O19	H21	0.980159
O19	H20	0.973474
O22	H24	0.975123
O22	H23	0.977975
O25	H27	0.990920
O25	H26	0.962393

Solvation input


CPCM Dielectric	-0.07385857Eh
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	-686.59810884	Eh
Nuclear Repulsion	614.68952697	Eh
Electronic Energy	-1301.28763581	Eh
One Electron Energy	-2171.68449473	Eh
Two Electron Energy	870.39685892	Eh
Potential Energy	-1368.85573439	Eh
Kinetic Energy	682.25762555	Eh
Virial Ratio	2.00636194

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24511	-0.41136	-1.65646
y	-0.03264	0.01585	-0.01679
z	2.73237	0.37721	3.10958
μ [Debye]			8.95551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59810884	Eh
Dispersion correction	-0.010772	Eh
Final Single Point Energy	-686.52530642	Eh
CPCM Dielectric	-0.07385857	Eh
Nuclear Repulsion	614.68952697	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF77_orca
O	2.497241	-1.261066	-0.043841
H	2.566545	-0.277587	-0.001376
H	3.398523	-1.595260	-0.008377
H	-3.725445	-0.046937	0.836708
H	-2.233768	-1.230620	-0.163659
H	-0.258877	-1.546841	-1.483941
O	2.384391	1.442100	0.056197
H	1.777924	1.523604	-0.711476
O	-1.454508	1.958040	0.059543
H	-1.662459	2.889129	0.190664
H	1.782810	1.472062	0.819561
H	-0.870676	1.705628	0.813240
O	-1.515249	-1.907723	-0.215358
H	-1.957872	-2.758543	-0.293195
O	-3.365661	0.031749	-0.052232
H	-2.751483	0.795951	-0.003356
O	0.498745	-1.321842	-2.057049
H	1.267292	-1.408715	-1.466846
O	0.477867	1.457874	-1.955078
H	-0.243935	1.670318	-1.336804
H	0.445392	0.482323	-2.043874
O	0.368999	-1.523753	1.778491
H	-0.344176	-1.711962	1.135972
H	1.180880	-1.551041	1.239158
O	0.274090	1.148667	1.957455
H	0.175612	1.425599	2.873660
H	0.274511	0.157690	1.965055

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	0.986832
O1	H3	0.961900
H4	O15	0.962211
H5	O13	0.988641
H6	O17	0.976252
O7	H11	0.972380
O7	H8	0.981716
O9	H10	0.962997
O9	H12	0.986220
O13	H14	0.962221
O15	H16	0.981635
O17	H18	0.972909
O19	H21	0.980122
O19	H20	0.973855
O22	H24	0.975077
O22	H23	0.978198
O25	H27	0.991006
O25	H26	0.962196

Solvation input


CPCM Dielectric	-0.07390805Eh
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	-686.59815667	Eh
Nuclear Repulsion	614.72533647	Eh
Electronic Energy	-1301.32349314	Eh
One Electron Energy	-2171.75720825	Eh
Two Electron Energy	870.43371511	Eh
Potential Energy	-1368.86153380	Eh
Kinetic Energy	682.26337713	Eh
Virial Ratio	2.00635353

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.25772	-0.41099	-1.66871
y	-0.04436	0.01535	-0.02901
z	2.75084	0.37580	3.12664
μ [Debye]			9.00862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59815667	Eh
Dispersion correction	-0.01077217	Eh
Final Single Point Energy	-686.52535484	Eh
CPCM Dielectric	-0.07390805	Eh
Nuclear Repulsion	614.72533647	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF77_orca
O	2.497690	-1.264507	-0.041108
H	2.567990	-0.280372	-0.008827
H	3.398939	-1.598650	-0.007509
H	-3.718616	-0.045201	0.842889
H	-2.234304	-1.233680	-0.168034
H	-0.258564	-1.544712	-1.483868
O	2.386597	1.436207	0.056155
H	1.779801	1.521503	-0.711190
O	-1.454524	1.958631	0.059039
H	-1.676626	2.883916	0.197982
H	1.785003	1.468329	0.819466
H	-0.869829	1.707374	0.812413
O	-1.516684	-1.912235	-0.215397
H	-1.959266	-2.763070	-0.289342
O	-3.363134	0.030138	-0.048192
H	-2.747941	0.793940	-0.003242
O	0.499012	-1.319154	-2.056831
H	1.267182	-1.406143	-1.466146
O	0.483317	1.461960	-1.955288
H	-0.241361	1.672568	-1.339365
H	0.450417	0.486412	-2.045674
O	0.366458	-1.518152	1.777472
H	-0.346460	-1.707560	1.134671
H	1.178397	-1.547098	1.238399
O	0.273157	1.151142	1.956420
H	0.171416	1.427485	2.872301
H	0.268662	0.159803	1.961956

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	0.987171
O1	H3	0.961785
H4	O15	0.962325
H5	O13	0.988766
H6	O17	0.976260
O7	H11	0.972415
O7	H8	0.981985
O9	H10	0.961658
O9	H12	0.986190
O13	H14	0.961908
O15	H16	0.981772
O17	H18	0.972914
O19	H21	0.980279
O19	H20	0.974102
O22	H24	0.975029
O22	H23	0.978428
O25	H27	0.991365
O25	H26	0.962058

Solvation input


CPCM Dielectric	-0.07377029Eh
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	-686.59817722	Eh
Nuclear Repulsion	614.75020265	Eh
Electronic Energy	-1301.34837987	Eh
One Electron Energy	-2171.79858722	Eh
Two Electron Energy	870.45020735	Eh
Potential Energy	-1368.86246184	Eh
Kinetic Energy	682.26428461	Eh
Virial Ratio	2.00635222

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27263	-0.40912	-1.68175
y	-0.04429	0.01536	-0.02893
z	2.74041	0.37259	3.11301
μ [Debye]			8.99377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59817722	Eh
Dispersion correction	-0.01077392	Eh
Final Single Point Energy	-686.52537386	Eh
CPCM Dielectric	-0.07377029	Eh
Nuclear Repulsion	614.75020265	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF77_orca
O	2.497690	-1.264507	-0.041108
H	2.567990	-0.280372	-0.008827
H	3.398939	-1.598650	-0.007509
H	-3.718616	-0.045201	0.842889
H	-2.234304	-1.233680	-0.168034
H	-0.258564	-1.544712	-1.483868
O	2.386597	1.436207	0.056155
H	1.779801	1.521503	-0.711190
O	-1.454524	1.958631	0.059039
H	-1.676626	2.883916	0.197982
H	1.785003	1.468329	0.819466
H	-0.869829	1.707374	0.812413
O	-1.516684	-1.912235	-0.215397
H	-1.959266	-2.763070	-0.289342
O	-3.363134	0.030138	-0.048192
H	-2.747941	0.793940	-0.003242
O	0.499012	-1.319154	-2.056831
H	1.267182	-1.406143	-1.466146
O	0.483317	1.461960	-1.955288
H	-0.241361	1.672568	-1.339365
H	0.450417	0.486412	-2.045674
O	0.366458	-1.518152	1.777472
H	-0.346460	-1.707560	1.134671
H	1.178397	-1.547098	1.238399
O	0.273157	1.151142	1.956420
H	0.171416	1.427485	2.872301
H	0.268662	0.159803	1.961956

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	0.987171
O1	H3	0.961785
H4	O15	0.962325
H5	O13	0.988766
H6	O17	0.976260
O7	H11	0.972415
O7	H8	0.981985
O9	H10	0.961658
O9	H12	0.986190
O13	H14	0.961908
O15	H16	0.981772
O17	H18	0.972914
O19	H21	0.980279
O19	H20	0.974102
O22	H24	0.975029
O22	H23	0.978428
O25	H27	0.991365
O25	H26	0.962058

Solvation input


CPCM Dielectric	-0.07376906Eh
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	-686.59817552	Eh
Nuclear Repulsion	614.75020265	Eh
Electronic Energy	-1301.34837816	Eh
One Electron Energy	-2171.79861265	Eh
Two Electron Energy	870.45023449	Eh
Potential Energy	-1368.86243196	Eh
Kinetic Energy	682.26425645	Eh
Virial Ratio	2.00635226

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27263	-0.40871	-1.68134
y	-0.04429	0.01557	-0.02872
z	2.74041	0.37239	3.11280
μ [Debye]			8.99281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59817552	Eh
Dispersion correction	-0.01077392	Eh
Final Single Point Energy	-686.52537215	Eh
CPCM Dielectric	-0.07376906	Eh
Nuclear Repulsion	614.75020265	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF77_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497285
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