/6H2O/6Agua-solo/water CONF9

Title:	/6H2O/6Agua-solo/water CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498811
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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 )
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]

18
/6H2O/6Agua-solo/water CONF9_orca
O	-1.998211	-1.401112	0.308120
H	-1.627682	-0.619256	0.797073
H	-2.946295	-1.367430	0.439537
H	-0.374128	0.715644	-1.546111
H	3.077079	1.009284	-0.297365
H	-0.305864	-1.355309	-2.248811
O	-0.907200	0.747167	1.396202
H	-0.093504	0.383090	1.798768
O	1.435973	-0.500929	1.992501
H	1.266445	-1.444020	1.965295
H	-0.609737	1.214820	0.601606
H	1.872412	-0.275364	1.145887
O	2.404269	0.337044	-0.415137
H	1.598687	0.800851	-0.714556
O	0.050933	1.523271	-1.154302
H	-0.162966	2.250835	-1.739092
O	-1.001869	-0.722584	-2.062325
H	-1.438796	-1.041013	-1.234987

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	0.957741
O1	H2	0.993814
H4	O15	0.993203
H5	O13	0.958358
H6	O17	0.958927
O7	H11	0.968796
O7	H8	0.978117
O9	H10	0.958593
O9	H12	0.978833
O13	H14	0.976592
O15	H16	0.957644
O17	H18	0.988327

Solvation input


CPCM Dielectric	-0.04875593Eh
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	-457.71609783	Eh
Nuclear Repulsion	297.71729089	Eh
Electronic Energy	-755.43338872	Eh
One Electron Energy	-1224.01693044	Eh
Two Electron Energy	468.58354172	Eh
Potential Energy	-912.65371909	Eh
Kinetic Energy	454.93762126	Eh
Virial Ratio	2.00610738

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23960	0.06417	0.30377
y	0.25505	0.04877	0.30382
z	-0.96793	-0.16069	-1.12861
μ [Debye]			3.06953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71609783	Eh
Dispersion correction	-0.00584825	Eh
Final Single Point Energy	-457.67334511	Eh
CPCM Dielectric	-0.04875593	Eh
Nuclear Repulsion	297.71729089	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF9_orca
O	-1.990798	-1.408753	0.334920
H	-1.652675	-0.590699	0.788171
H	-2.948919	-1.365479	0.415595
H	-0.357181	0.707100	-1.579877
H	3.083292	1.006320	-0.281375
H	-0.311993	-1.341181	-2.250730
O	-0.909672	0.767040	1.435250
H	-0.078177	0.341204	1.750004
O	1.480144	-0.498743	2.023315
H	1.263745	-1.434745	1.957320
H	-0.651055	1.200033	0.601659
H	1.862600	-0.257516	1.150049
O	2.410697	0.334189	-0.420137
H	1.616882	0.818105	-0.724548
O	0.036958	1.508359	-1.142660
H	-0.142858	2.249859	-1.729273
O	-1.035267	-0.732074	-2.071654
H	-1.436222	-1.048013	-1.223750

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	0.962485
O1	H2	0.994473
H4	O15	0.994244
H5	O13	0.960937
H6	O17	0.962395
O7	H11	0.974289
O7	H8	0.985794
O9	H10	0.962956
O9	H12	0.983390
O13	H14	0.978255
O15	H16	0.962430
O17	H18	0.989709

Solvation input


CPCM Dielectric	-0.05184350Eh
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	-457.71750148	Eh
Nuclear Repulsion	296.13415630	Eh
Electronic Energy	-753.85165778	Eh
One Electron Energy	-1220.72861062	Eh
Two Electron Energy	466.87695284	Eh
Potential Energy	-912.57458340	Eh
Kinetic Energy	454.85708193	Eh
Virial Ratio	2.00628861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21917	0.06775	0.28692
y	0.28713	0.04495	0.33208
z	-1.20261	-0.16904	-1.37166
μ [Debye]			3.66058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71750148	Eh
Dispersion correction	-0.00582606	Eh
Final Single Point Energy	-457.67499837	Eh
CPCM Dielectric	-0.0518435	Eh
Nuclear Repulsion	296.1341563	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF9_orca
O	-1.993588	-1.419325	0.339991
H	-1.644314	-0.616497	0.802536
H	-2.954472	-1.340548	0.391255
H	-0.397971	0.708704	-1.567104
H	3.085492	1.007237	-0.264465
H	-0.311821	-1.326921	-2.250702
O	-0.909462	0.767194	1.446494
H	-0.070614	0.344737	1.740664
O	1.490168	-0.487389	2.031414
H	1.256908	-1.418972	1.934021
H	-0.664462	1.190775	0.602338
H	1.877955	-0.233671	1.164398
O	2.422184	0.327381	-0.420626
H	1.633719	0.814997	-0.735930
O	0.039122	1.489870	-1.140035
H	-0.117153	2.241212	-1.724284
O	-1.059801	-0.739775	-2.087492
H	-1.442426	-1.053992	-1.230222

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	0.965470
O1	H2	0.990188
H4	O15	0.991796
H5	O13	0.962584
H6	O17	0.964807
O7	H11	0.975728
O7	H8	0.984211
O9	H10	0.965268
O9	H12	0.983091
O13	H14	0.979216
O15	H16	0.964512
O17	H18	0.989973

Solvation input


CPCM Dielectric	-0.05288655Eh
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	-457.71778558	Eh
Nuclear Repulsion	295.50250795	Eh
Electronic Energy	-753.22029353	Eh
One Electron Energy	-1219.38577830	Eh
Two Electron Energy	466.16548477	Eh
Potential Energy	-912.54461209	Eh
Kinetic Energy	454.82682651	Eh
Virial Ratio	2.00635618

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22773	0.06465	0.29239
y	0.36719	0.04362	0.41081
z	-1.22938	-0.17539	-1.40478
μ [Debye]			3.79371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71778558	Eh
Dispersion correction	-0.00581822	Eh
Final Single Point Energy	-457.67540379	Eh
CPCM Dielectric	-0.05288655	Eh
Nuclear Repulsion	295.50250795	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF9_orca
O	-2.000712	-1.433637	0.343406
H	-1.647853	-0.638205	0.809868
H	-2.960685	-1.328589	0.368526
H	-0.393015	0.702144	-1.576459
H	3.083970	1.020411	-0.248888
H	-0.329009	-1.319531	-2.254574
O	-0.907597	0.763096	1.453843
H	-0.068783	0.354423	1.750007
O	1.494553	-0.471078	2.028648
H	1.257905	-1.398472	1.920174
H	-0.663387	1.188038	0.612935
H	1.892093	-0.217836	1.167108
O	2.438476	0.326025	-0.421734
H	1.645819	0.804749	-0.741209
O	0.037977	1.474745	-1.129555
H	-0.093831	2.231537	-1.713107
O	-1.087376	-0.744821	-2.098810
H	-1.459165	-1.057958	-1.237972

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	0.966030
O1	H2	0.987324
H4	O15	0.991156
H5	O13	0.963696
H6	O17	0.964196
O7	H11	0.973314
O7	H8	0.978946
O9	H10	0.963239
O9	H12	0.982049
O13	H14	0.979564
O15	H16	0.964697
O17	H18	0.988597

Solvation input


CPCM Dielectric	-0.05337223Eh
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	-457.71790083	Eh
Nuclear Repulsion	295.08570404	Eh
Electronic Energy	-752.80360487	Eh
One Electron Energy	-1218.51913547	Eh
Two Electron Energy	465.71553060	Eh
Potential Energy	-912.56911980	Eh
Kinetic Energy	454.85121898	Eh
Virial Ratio	2.00630246

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26088	0.06440	0.32527
y	0.42621	0.04207	0.46828
z	-1.24453	-0.18184	-1.42637
μ [Debye]			3.90447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71790083	Eh
Dispersion correction	-0.00580487	Eh
Final Single Point Energy	-457.67565052	Eh
CPCM Dielectric	-0.05337223	Eh
Nuclear Repulsion	295.08570404	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF9_orca
O	-2.009599	-1.439781	0.341460
H	-1.659314	-0.644831	0.809042
H	-2.964665	-1.331372	0.359809
H	-0.396284	0.698403	-1.568510
H	3.085984	1.037478	-0.240745
H	-0.347616	-1.318920	-2.264848
O	-0.906681	0.764490	1.462042
H	-0.067282	0.355900	1.756548
O	1.503040	-0.459008	2.026492
H	1.260783	-1.382836	1.916320
H	-0.664538	1.185549	0.619485
H	1.899972	-0.210191	1.163225
O	2.457178	0.330095	-0.419872
H	1.655159	0.794195	-0.736795
O	0.047384	1.464029	-1.126127
H	-0.075186	2.219881	-1.708829
O	-1.104383	-0.746902	-2.107635
H	-1.474644	-1.061114	-1.248893

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	0.961374
O1	H2	0.986549
H4	O15	0.989306
H5	O13	0.963262
H6	O17	0.961570
O7	H11	0.972536
O7	H8	0.978913
O9	H10	0.961397
O9	H12	0.982189
O13	H14	0.979318
O15	H16	0.962225
O17	H18	0.986540

Solvation input


CPCM Dielectric	-0.05364241Eh
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	-457.71783629	Eh
Nuclear Repulsion	294.61788526	Eh
Electronic Energy	-752.33572155	Eh
One Electron Energy	-1217.53533874	Eh
Two Electron Energy	465.19961718	Eh
Potential Energy	-912.59383231	Eh
Kinetic Energy	454.87599602	Eh
Virial Ratio	2.00624751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23181	0.06386	0.29567
y	0.42974	0.04031	0.47005
z	-1.24597	-0.18828	-1.43425
μ [Debye]			3.90930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71783629	Eh
Dispersion correction	-0.00578918	Eh
Final Single Point Energy	-457.67577988	Eh
CPCM Dielectric	-0.05364241	Eh
Nuclear Repulsion	294.61788526	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF9_orca
O	-2.022112	-1.449435	0.345206
H	-1.665664	-0.658266	0.812632
H	-2.976091	-1.319056	0.342078
H	-0.394518	0.692254	-1.567410
H	3.087889	1.057342	-0.235229
H	-0.368118	-1.317574	-2.282006
O	-0.907085	0.764167	1.472583
H	-0.062948	0.358205	1.762750
O	1.513513	-0.449775	2.026650
H	1.263923	-1.370988	1.905919
H	-0.672347	1.182051	0.626274
H	1.914301	-0.195887	1.165835
O	2.474410	0.338211	-0.415604
H	1.662415	0.785728	-0.731669
O	0.054133	1.450987	-1.121149
H	-0.051287	2.207319	-1.705778
O	-1.125938	-0.750938	-2.115102
H	-1.485261	-1.069250	-1.253856

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	0.962852
O1	H2	0.985642
H4	O15	0.987984
H5	O13	0.962310
H6	O17	0.960846
O7	H8	0.980596
O7	H11	0.972609
O9	H10	0.962031
O9	H12	0.982900
O13	H14	0.979543
O15	H16	0.961739
O17	H18	0.985992

Solvation input


CPCM Dielectric	-0.05424196Eh
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	-457.71773558	Eh
Nuclear Repulsion	293.94663872	Eh
Electronic Energy	-751.66437430	Eh
One Electron Energy	-1216.17137469	Eh
Two Electron Energy	464.50700039	Eh
Potential Energy	-912.59306428	Eh
Kinetic Energy	454.87532870	Eh
Virial Ratio	2.00624876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23177	0.06422	0.29599
y	0.45401	0.04107	0.49508
z	-1.28652	-0.19522	-1.48174
μ [Debye]			4.04158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71773558	Eh
Dispersion correction	-0.00576946	Eh
Final Single Point Energy	-457.6758568	Eh
CPCM Dielectric	-0.05424196	Eh
Nuclear Repulsion	293.94663872	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF9_orca
O	-2.030190	-1.450413	0.345060
H	-1.668787	-0.662111	0.812894
H	-2.982284	-1.315452	0.340888
H	-0.392899	0.688889	-1.569023
H	3.089233	1.068358	-0.233061
H	-0.379214	-1.320914	-2.293543
O	-0.907410	0.761793	1.474997
H	-0.063038	0.357848	1.768369
O	1.515986	-0.448010	2.025917
H	1.271062	-1.370074	1.906379
H	-0.672311	1.179947	0.629547
H	1.920192	-0.191196	1.167180
O	2.479692	0.346461	-0.411739
H	1.663977	0.786663	-0.728611
O	0.058133	1.444740	-1.120934
H	-0.038419	2.201380	-1.707658
O	-1.134126	-0.751730	-2.118234
H	-1.490434	-1.071064	-1.256331

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	0.961621
O1	H2	0.985343
H4	O15	0.987686
H5	O13	0.961562
H6	O17	0.961559
O7	H8	0.980919
O7	H11	0.972065
O9	H10	0.961498
O9	H12	0.983242
O13	H14	0.979580
O15	H16	0.962326
O17	H18	0.985802

Solvation input


CPCM Dielectric	-0.05417746Eh
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	-457.71770930	Eh
Nuclear Repulsion	293.73558367	Eh
Electronic Energy	-751.45329297	Eh
One Electron Energy	-1215.76111531	Eh
Two Electron Energy	464.30782234	Eh
Potential Energy	-912.59588763	Eh
Kinetic Energy	454.87817833	Eh
Virial Ratio	2.00624240

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24380	0.06234	0.30615
y	0.45496	0.04207	0.49703
z	-1.29274	-0.19715	-1.48990
μ [Debye]			4.06732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7177093	Eh
Dispersion correction	-0.00575874	Eh
Final Single Point Energy	-457.67588611	Eh
CPCM Dielectric	-0.05417746	Eh
Nuclear Repulsion	293.73558367	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF9_orca
O	-2.038738	-1.449141	0.347523
H	-1.675899	-0.660345	0.813148
H	-2.990905	-1.309184	0.336284
H	-0.390496	0.683216	-1.571700
H	3.090895	1.082930	-0.224926
H	-0.392562	-1.330289	-2.303496
O	-0.904181	0.756111	1.476905
H	-0.059949	0.352662	1.771954
O	1.523937	-0.449066	2.027015
H	1.277945	-1.372128	1.909172
H	-0.668637	1.174107	0.631826
H	1.922738	-0.189998	1.165991
O	2.482719	0.360522	-0.407544
H	1.665505	0.797247	-0.725245
O	0.064296	1.437589	-1.125267
H	-0.030190	2.193611	-1.712232
O	-1.140571	-0.752724	-2.119799
H	-1.496821	-1.069984	-1.257547

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	0.962464
O1	H2	0.985220
H4	O15	0.987531
H5	O13	0.961822
H6	O17	0.962727
O7	H8	0.981098
O7	H11	0.971782
O9	H10	0.962519
O9	H12	0.983626
O13	H14	0.979541
O15	H16	0.961782
O17	H18	0.985417

Solvation input


CPCM Dielectric	-0.05417876Eh
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	-457.71770522	Eh
Nuclear Repulsion	293.53449758	Eh
Electronic Energy	-751.25220280	Eh
One Electron Energy	-1215.36894836	Eh
Two Electron Energy	464.11674556	Eh
Potential Energy	-912.58823624	Eh
Kinetic Energy	454.87053102	Eh
Virial Ratio	2.00625931

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23031	0.05790	0.28822
y	0.45385	0.04358	0.49744
z	-1.30218	-0.19936	-1.50154
μ [Debye]			4.08679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71770522	Eh
Dispersion correction	-0.00574885	Eh
Final Single Point Energy	-457.6759084	Eh
CPCM Dielectric	-0.05417876	Eh
Nuclear Repulsion	293.53449758	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF9_orca
O	-2.047884	-1.444870	0.345848
H	-1.677755	-0.661742	0.815038
H	-2.998573	-1.300571	0.338123
H	-0.387003	0.677677	-1.576579
H	3.089264	1.097947	-0.217808
H	-0.404584	-1.337157	-2.309346
O	-0.902293	0.750390	1.478186
H	-0.057268	0.346164	1.770143
O	1.527917	-0.450980	2.029191
H	1.289016	-1.375590	1.909333
H	-0.668139	1.168039	0.632304
H	1.929163	-0.186317	1.171439
O	2.484768	0.371699	-0.400411
H	1.665846	0.802629	-0.724298
O	0.067716	1.431458	-1.128406
H	-0.021432	2.187232	-1.717225
O	-1.146405	-0.752633	-2.122827
H	-1.503348	-1.068212	-1.260672

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	0.961609
O1	H2	0.985101
H4	O15	0.987833
H5	O13	0.962390
H6	O17	0.962682
O7	H8	0.981175
O7	H11	0.971995
O9	H10	0.962467
O9	H12	0.983251
O13	H14	0.980427
O15	H16	0.962211
O17	H18	0.985043

Solvation input


CPCM Dielectric	-0.05412765Eh
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	-457.71772230	Eh
Nuclear Repulsion	293.41206741	Eh
Electronic Energy	-751.12978971	Eh
One Electron Energy	-1215.13655655	Eh
Two Electron Energy	464.00676683	Eh
Potential Energy	-912.58916224	Eh
Kinetic Energy	454.87143994	Eh
Virial Ratio	2.00625733

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23935	0.05437	0.29371
y	0.44945	0.04488	0.49434
z	-1.30906	-0.20018	-1.50924
μ [Debye]			4.10517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7177223	Eh
Dispersion correction	-0.00574141	Eh
Final Single Point Energy	-457.67592816	Eh
CPCM Dielectric	-0.05412765	Eh
Nuclear Repulsion	293.41206741	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF9_orca
O	-2.047884	-1.444870	0.345848
H	-1.677755	-0.661742	0.815038
H	-2.998573	-1.300571	0.338123
H	-0.387003	0.677677	-1.576579
H	3.089264	1.097947	-0.217808
H	-0.404584	-1.337157	-2.309346
O	-0.902293	0.750390	1.478186
H	-0.057268	0.346164	1.770143
O	1.527917	-0.450980	2.029191
H	1.289016	-1.375590	1.909333
H	-0.668139	1.168039	0.632304
H	1.929163	-0.186317	1.171439
O	2.484768	0.371699	-0.400411
H	1.665846	0.802629	-0.724298
O	0.067716	1.431458	-1.128406
H	-0.021432	2.187232	-1.717225
O	-1.146405	-0.752633	-2.122827
H	-1.503348	-1.068212	-1.260672

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	0.961609
O1	H2	0.985101
H4	O15	0.987833
H5	O13	0.962390
H6	O17	0.962682
O7	H8	0.981175
O7	H11	0.971995
O9	H10	0.962467
O9	H12	0.983251
O13	H14	0.980427
O15	H16	0.962211
O17	H18	0.985043

Solvation input


CPCM Dielectric	-0.05412668Eh
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	-457.71771296	Eh
Nuclear Repulsion	293.41206741	Eh
Electronic Energy	-751.12978037	Eh
One Electron Energy	-1215.13586470	Eh
Two Electron Energy	464.00608433	Eh
Potential Energy	-912.58850208	Eh
Kinetic Energy	454.87078911	Eh
Virial Ratio	2.00625875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23935	0.05415	0.29350
y	0.44945	0.04491	0.49436
z	-1.30906	-0.20006	-1.50913
μ [Debye]			4.10483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71771296	Eh
Dispersion correction	-0.00574141	Eh
Final Single Point Energy	-457.67591882	Eh
CPCM Dielectric	-0.05412668	Eh
Nuclear Repulsion	293.41206741	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances