/9H2O/9Agua-solo/water CONF84

Title:	/9H2O/9Agua-solo/water CONF84_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497295
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF84_orca
O	0.069160	-1.341430	-2.070103
H	-0.125068	-0.385635	-2.129261
H	-0.439970	-1.642505	-1.294316
H	1.043826	-0.812708	1.934976
H	-0.309171	-2.004016	0.888699
H	-1.206296	1.595114	-1.521911
O	0.607834	0.973565	2.024864
H	1.012153	1.468397	2.744030
O	-2.620358	1.815339	-0.665747
H	-2.615646	2.737054	-0.389475
H	1.056425	1.277129	1.195930
H	-2.449976	1.303211	0.163509
O	-1.154148	-2.009404	0.376183
H	-1.559093	-2.864993	0.549659
O	1.205195	-1.739181	1.670386
H	1.758117	-1.649682	0.872571
O	-0.348995	1.417241	-1.988218
H	-0.372109	1.940987	-2.795004
O	2.429065	-1.110182	-0.774542
H	1.619128	-1.245041	-1.324126
H	3.153689	-1.512525	-1.262666
O	-2.072822	0.379436	1.533652
H	-1.186115	0.699531	1.785493
H	-1.891059	-0.500099	1.151461
O	1.815339	1.610840	-0.287920
H	2.199325	0.733772	-0.468645
H	1.054630	1.652855	-0.902751

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	0.977122
O1	H3	0.975554
H4	O15	0.976934
H5	O13	0.988275
H6	O17	0.991991
O7	H11	0.990210
O7	H8	0.962046
O9	H12	0.989429
O9	H10	0.962241
O13	H14	0.962344
O15	H16	0.974803
O17	H18	0.962158
O19	H20	0.988042
O19	H21	0.961886
O22	H23	0.975774
O22	H24	0.976058
O25	H26	0.974349
O25	H27	0.979010

Solvation input


CPCM Dielectric	-0.06288772Eh
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	-686.59895303	Eh
Nuclear Repulsion	615.93201950	Eh
Electronic Energy	-1302.53097253	Eh
One Electron Energy	-2174.33119657	Eh
Two Electron Energy	871.80022404	Eh
Potential Energy	-1368.86108136	Eh
Kinetic Energy	682.26212833	Eh
Virial Ratio	2.00635654

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73435	-0.02290	0.71145
y	0.66455	0.07428	0.73884
z	-0.36535	-0.05437	-0.41972
μ [Debye]			2.81693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59895303	Eh
Dispersion correction	-0.01075233	Eh
Final Single Point Energy	-686.5254746	Eh
CPCM Dielectric	-0.06288772	Eh
Nuclear Repulsion	615.9320195	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF84_orca
O	0.069536	-1.340709	-2.069534
H	-0.125375	-0.385176	-2.130879
H	-0.440364	-1.640574	-1.293743
H	1.042553	-0.815020	1.936755
H	-0.308008	-2.004643	0.886449
H	-1.206509	1.595531	-1.521528
O	0.609471	0.971753	2.024546
H	1.003617	1.474691	2.743836
O	-2.620555	1.817401	-0.665174
H	-2.610172	2.738150	-0.386083
H	1.062435	1.273790	1.197485
H	-2.452339	1.301469	0.162394
O	-1.155253	-2.008629	0.377545
H	-1.557445	-2.866334	0.547081
O	1.206234	-1.740494	1.670013
H	1.758123	-1.647672	0.871779
O	-0.349847	1.417131	-1.988843
H	-0.373894	1.940092	-2.796153
O	2.429685	-1.107878	-0.775598
H	1.618128	-1.252179	-1.320486
H	3.154256	-1.511904	-1.262522
O	-2.071710	0.380612	1.533649
H	-1.183340	0.699498	1.781045
H	-1.893373	-0.500999	1.154928
O	1.814173	1.611899	-0.288621
H	2.199705	0.735338	-0.468281
H	1.053326	1.651932	-0.903323

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	0.977137
O1	H3	0.975586
H4	O15	0.976957
H5	O13	0.988344
H6	O17	0.992008
O7	H11	0.990168
O7	H8	0.962120
O9	H12	0.989622
O9	H10	0.962174
O13	H14	0.962371
O15	H16	0.974872
O17	H18	0.962193
O19	H20	0.988104
O19	H21	0.961943
O22	H23	0.975753
O22	H24	0.975947
O25	H26	0.974306
O25	H27	0.978953

Solvation input


CPCM Dielectric	-0.06286999Eh
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	-686.59895415	Eh
Nuclear Repulsion	615.92376100	Eh
Electronic Energy	-1302.52271515	Eh
One Electron Energy	-2174.31358556	Eh
Two Electron Energy	871.79087041	Eh
Potential Energy	-1368.86009452	Eh
Kinetic Energy	682.26114036	Eh
Virial Ratio	2.00635800

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73069	-0.02244	0.70825
y	0.65242	0.07465	0.72706
z	-0.36392	-0.05498	-0.41890
μ [Debye]			2.79102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59895415	Eh
Dispersion correction	-0.01075197	Eh
Final Single Point Energy	-686.52547183	Eh
CPCM Dielectric	-0.06286999	Eh
Nuclear Repulsion	615.923761	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF84_orca
O	0.069822	-1.341080	-2.069304
H	-0.125712	-0.385632	-2.130511
H	-0.439717	-1.641279	-1.293453
H	1.044421	-0.815430	1.936934
H	-0.309494	-2.003895	0.888549
H	-1.206830	1.594981	-1.521685
O	0.609467	0.970765	2.024623
H	1.002150	1.476734	2.742575
O	-2.620240	1.817648	-0.664060
H	-2.609458	2.738995	-0.387006
H	1.058636	1.274711	1.196178
H	-2.449925	1.303848	0.164367
O	-1.155142	-2.009319	0.377115
H	-1.557053	-2.867163	0.546543
O	1.205937	-1.741244	1.670195
H	1.757908	-1.649592	0.871897
O	-0.350052	1.416895	-1.988916
H	-0.374473	1.939387	-2.796531
O	2.429403	-1.110056	-0.774207
H	1.619673	-1.244922	-1.324091
H	3.154306	-1.512559	-1.261905
O	-2.071550	0.380148	1.533974
H	-1.182975	0.698289	1.781907
H	-1.893480	-0.500816	1.153772
O	1.814199	1.611136	-0.288325
H	2.199529	0.734568	-0.468407
H	1.053712	1.651954	-0.903494

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	0.977170
O1	H3	0.975548
H4	O15	0.976918
H5	O13	0.988289
H6	O17	0.992012
O7	H11	0.990180
O7	H8	0.962112
O9	H12	0.989590
O9	H10	0.962162
O13	H14	0.962359
O15	H16	0.974860
O17	H18	0.962204
O19	H20	0.988040
O19	H21	0.961947
O22	H23	0.975833
O22	H24	0.975889
O25	H26	0.974310
O25	H27	0.978999

Solvation input


CPCM Dielectric	-0.06289989Eh
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	-686.59895276	Eh
Nuclear Repulsion	615.93142966	Eh
Electronic Energy	-1302.53038243	Eh
One Electron Energy	-2174.32847399	Eh
Two Electron Energy	871.79809156	Eh
Potential Energy	-1368.86073081	Eh
Kinetic Energy	682.26177805	Eh
Virial Ratio	2.00635705

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73042	-0.02199	0.70843
y	0.66788	0.07568	0.74356
z	-0.37169	-0.05511	-0.42680
μ [Debye]			2.82691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59895276	Eh
Dispersion correction	-0.01075242	Eh
Final Single Point Energy	-686.52546992	Eh
CPCM Dielectric	-0.06289989	Eh
Nuclear Repulsion	615.93142966	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF84_orca
O	0.069710	-1.341611	-2.069074
H	-0.123932	-0.385739	-2.129677
H	-0.440643	-1.641306	-1.293591
H	1.043997	-0.815581	1.936623
H	-0.308835	-2.005241	0.887683
H	-1.206617	1.595143	-1.521887
O	0.607554	0.971658	2.023697
H	1.001942	1.475038	2.742371
O	-2.619219	1.818846	-0.663619
H	-2.608512	2.739768	-0.385047
H	1.057257	1.275678	1.195532
H	-2.450029	1.303802	0.164222
O	-1.155001	-2.009899	0.377194
H	-1.557330	-2.867465	0.546884
O	1.206377	-1.741124	1.669549
H	1.759092	-1.648663	0.871857
O	-0.350108	1.416468	-1.989310
H	-0.374202	1.939407	-2.796623
O	2.429843	-1.108213	-0.775046
H	1.618874	-1.248715	-1.321783
H	3.154325	-1.512447	-1.261884
O	-2.071927	0.380169	1.533734
H	-1.183644	0.698944	1.782299
H	-1.892946	-0.500706	1.153741
O	1.814188	1.611416	-0.288521
H	2.199714	0.735157	-0.469573
H	1.053133	1.652290	-0.903015

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	0.977170
O1	H3	0.975526
H4	O15	0.976896
H5	O13	0.988240
H6	O17	0.991976
O7	H11	0.990211
O7	H8	0.961990
O9	H12	0.989554
O9	H10	0.962192
O13	H14	0.962332
O15	H16	0.974862
O17	H18	0.962185
O19	H20	0.988096
O19	H21	0.961920
O22	H23	0.975935
O22	H24	0.975894
O25	H26	0.974289
O25	H27	0.979019

Solvation input


CPCM Dielectric	-0.06286759Eh
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	-686.59896469	Eh
Nuclear Repulsion	615.94116373	Eh
Electronic Energy	-1302.54012842	Eh
One Electron Energy	-2174.34864433	Eh
Two Electron Energy	871.80851591	Eh
Potential Energy	-1368.86111860	Eh
Kinetic Energy	682.26215391	Eh
Virial Ratio	2.00635652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73149	-0.02133	0.71016
y	0.66084	0.07442	0.73527
z	-0.36547	-0.05443	-0.41990
μ [Debye]			2.80896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59896469	Eh
Dispersion correction	-0.01075269	Eh
Final Single Point Energy	-686.52548138	Eh
CPCM Dielectric	-0.06286759	Eh
Nuclear Repulsion	615.94116373	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF84_orca
O	0.069710	-1.341611	-2.069074
H	-0.123932	-0.385739	-2.129677
H	-0.440643	-1.641306	-1.293591
H	1.043997	-0.815581	1.936623
H	-0.308835	-2.005241	0.887683
H	-1.206617	1.595143	-1.521887
O	0.607554	0.971658	2.023697
H	1.001942	1.475038	2.742371
O	-2.619219	1.818846	-0.663619
H	-2.608512	2.739768	-0.385047
H	1.057257	1.275678	1.195532
H	-2.450029	1.303802	0.164222
O	-1.155001	-2.009899	0.377194
H	-1.557330	-2.867465	0.546884
O	1.206377	-1.741124	1.669549
H	1.759092	-1.648663	0.871857
O	-0.350108	1.416468	-1.989310
H	-0.374202	1.939407	-2.796623
O	2.429843	-1.108213	-0.775046
H	1.618874	-1.248715	-1.321783
H	3.154325	-1.512447	-1.261884
O	-2.071927	0.380169	1.533734
H	-1.183644	0.698944	1.782299
H	-1.892946	-0.500706	1.153741
O	1.814188	1.611416	-0.288521
H	2.199714	0.735157	-0.469573
H	1.053133	1.652290	-0.903015

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	0.977170
O1	H3	0.975526
H4	O15	0.976896
H5	O13	0.988240
H6	O17	0.991976
O7	H11	0.990211
O7	H8	0.961990
O9	H12	0.989554
O9	H10	0.962192
O13	H14	0.962332
O15	H16	0.974862
O17	H18	0.962185
O19	H20	0.988096
O19	H21	0.961920
O22	H23	0.975935
O22	H24	0.975894
O25	H26	0.974289
O25	H27	0.979019

Solvation input


CPCM Dielectric	-0.06287023Eh
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	-686.59895679	Eh
Nuclear Repulsion	615.94116373	Eh
Electronic Energy	-1302.54012052	Eh
One Electron Energy	-2174.34851504	Eh
Two Electron Energy	871.80839452	Eh
Potential Energy	-1368.86094125	Eh
Kinetic Energy	682.26198445	Eh
Virial Ratio	2.00635676

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73149	-0.02114	0.71035
y	0.66084	0.07437	0.73522
z	-0.36547	-0.05447	-0.41994
μ [Debye]			2.80923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59895679	Eh
Dispersion correction	-0.01075269	Eh
Final Single Point Energy	-686.52547348	Eh
CPCM Dielectric	-0.06287023	Eh
Nuclear Repulsion	615.94116373	Eh

Report data

This HTML file

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

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