/6H2O/6Agua-solo/water CONF3

Title:	/6H2O/6Agua-solo/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498754
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 CONF3_orca
O	-2.158522	1.206260	1.131383
H	-1.858125	0.270758	1.184098
H	-1.931028	1.576818	1.989810
H	-0.408780	2.679899	-1.065105
H	-0.792785	-0.927082	-1.480464
H	1.337131	0.505280	1.051694
O	-1.110164	-1.294919	1.121008
H	-1.292138	-1.790362	1.923215
O	2.197011	-1.365774	-1.232326
H	1.346535	-1.053418	-1.607027
H	-0.170621	-1.024573	1.200653
H	2.845205	-0.739969	-1.561510
O	-0.211776	-0.366531	-2.017214
H	-0.190894	0.483609	-1.517608
O	-0.109867	1.927559	-0.511018
H	-0.871901	1.737911	0.081007
O	1.489350	-0.428383	1.236275
H	1.829501	-0.779948	0.384979

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	0.983962
O1	H3	0.962270
H4	O15	0.981008
H5	O13	0.969479
H6	O17	0.963830
O7	H8	0.960268
O7	H11	0.980903
O9	H12	0.959244
O9	H10	0.980447
O13	H14	0.986296
O15	H16	0.983441
O17	H18	0.981838

Solvation input


CPCM Dielectric	-0.05487016Eh
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	-457.71395606	Eh
Nuclear Repulsion	295.41839406	Eh
Electronic Energy	-753.13235012	Eh
One Electron Energy	-1219.08176180	Eh
Two Electron Energy	465.94941168	Eh
Potential Energy	-912.55636662	Eh
Kinetic Energy	454.84241056	Eh
Virial Ratio	2.00631328

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29130	-0.03276	-0.32405
y	1.31721	0.02736	1.34457
z	0.93851	0.03505	0.97356
μ [Debye]			4.29910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71395606	Eh
Dispersion correction	-0.00593878	Eh
Final Single Point Energy	-457.67474541	Eh
CPCM Dielectric	-0.05487016	Eh
Nuclear Repulsion	295.41839406	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF3_orca
O	-2.156041	1.205184	1.130890
H	-1.859042	0.268269	1.182508
H	-1.930020	1.574894	1.989941
H	-0.416761	2.675430	-1.062840
H	-0.797830	-0.919264	-1.488010
H	1.340841	0.501416	1.060418
O	-1.110903	-1.295046	1.128562
H	-1.290058	-1.785673	1.936097
O	2.194701	-1.366044	-1.234211
H	1.346591	-1.035594	-1.605876
H	-0.165753	-1.032625	1.193817
H	2.854295	-0.744703	-1.556963
O	-0.219515	-0.365872	-2.024449
H	-0.175132	0.479572	-1.522103
O	-0.120773	1.928274	-0.529420
H	-0.868716	1.748172	0.085103
O	1.492489	-0.431904	1.242224
H	1.819759	-0.787351	0.386166

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	0.984217
O1	H3	0.962154
H4	O15	0.964566
H5	O13	0.963565
H6	O17	0.962879
O7	H8	0.961730
O7	H11	0.983072
O9	H12	0.961924
O9	H10	0.983170
O13	H14	0.984427
O15	H16	0.984629
O17	H18	0.982997

Solvation input


CPCM Dielectric	-0.05505047Eh
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	-457.71429249	Eh
Nuclear Repulsion	295.18937664	Eh
Electronic Energy	-752.90366913	Eh
One Electron Energy	-1218.59462948	Eh
Two Electron Energy	465.69096035	Eh
Potential Energy	-912.58217339	Eh
Kinetic Energy	454.86788090	Eh
Virial Ratio	2.00625767

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25116	-0.03362	-0.28478
y	1.32625	0.02779	1.35404
z	0.97475	0.03530	1.01005
μ [Debye]			4.35437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71429249	Eh
Dispersion correction	-0.0059284	Eh
Final Single Point Energy	-457.67529283	Eh
CPCM Dielectric	-0.05505047	Eh
Nuclear Repulsion	295.18937664	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF3_orca
O	-2.151682	1.203260	1.133352
H	-1.852648	0.266669	1.183903
H	-1.925745	1.573752	1.991963
H	-0.420817	2.676998	-1.068898
H	-0.798877	-0.916684	-1.503918
H	1.350059	0.493149	1.078159
O	-1.109264	-1.297574	1.131804
H	-1.292383	-1.781406	1.943057
O	2.193419	-1.365098	-1.233271
H	1.345921	-1.034172	-1.607640
H	-0.166099	-1.028370	1.201836
H	2.855732	-0.744945	-1.554614
O	-0.214585	-0.359191	-2.026778
H	-0.183188	0.485278	-1.524481
O	-0.127972	1.934089	-0.536288
H	-0.879665	1.745468	0.070092
O	1.494547	-0.443614	1.246643
H	1.821382	-0.790473	0.386934

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	0.984469
O1	H3	0.962042
H4	O15	0.959867
H5	O13	0.962070
H6	O17	0.962699
O7	H8	0.962163
O7	H11	0.983329
O9	H12	0.962554
O9	H10	0.983828
O13	H14	0.983065
O15	H16	0.984031
O17	H18	0.982971

Solvation input


CPCM Dielectric	-0.05511674Eh
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	-457.71424360	Eh
Nuclear Repulsion	295.05086293	Eh
Electronic Energy	-752.76510653	Eh
One Electron Energy	-1218.32547636	Eh
Two Electron Energy	465.56036983	Eh
Potential Energy	-912.59171103	Eh
Kinetic Energy	454.87746743	Eh
Virial Ratio	2.00623635

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26241	-0.03202	-0.29443
y	1.33304	0.02853	1.36157
z	0.97009	0.03341	1.00351
μ [Debye]			4.36390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7142436	Eh
Dispersion correction	-0.00591391	Eh
Final Single Point Energy	-457.67536864	Eh
CPCM Dielectric	-0.05511674	Eh
Nuclear Repulsion	295.05086293	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF3_orca
O	-2.147609	1.201027	1.133554
H	-1.846523	0.264932	1.184709
H	-1.921884	1.573491	1.991313
H	-0.437033	2.683153	-1.078826
H	-0.801404	-0.913164	-1.519961
H	1.365244	0.481444	1.101539
O	-1.107442	-1.298076	1.136973
H	-1.293635	-1.773307	1.952822
O	2.190221	-1.362688	-1.231441
H	1.344771	-1.028835	-1.608980
H	-0.162587	-1.032781	1.204744
H	2.856732	-0.745497	-1.550168
O	-0.210684	-0.354047	-2.033246
H	-0.185513	0.490811	-1.531891
O	-0.140520	1.939741	-0.550524
H	-0.883735	1.749173	0.065752
O	1.497709	-0.459831	1.254843
H	1.822027	-0.798414	0.390646

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	0.984654
O1	H3	0.961994
H4	O15	0.959002
H5	O13	0.961781
H6	O17	0.962833
O7	H8	0.962352
O7	H11	0.983730
O9	H12	0.962678
O9	H10	0.984266
O13	H14	0.982739
O15	H16	0.984114
O17	H18	0.983187

Solvation input


CPCM Dielectric	-0.05527685Eh
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	-457.71417082	Eh
Nuclear Repulsion	294.79113069	Eh
Electronic Energy	-752.50530151	Eh
One Electron Energy	-1217.83184464	Eh
Two Electron Energy	465.32654312	Eh
Potential Energy	-912.59500078	Eh
Kinetic Energy	454.88082996	Eh
Virial Ratio	2.00622875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25544	-0.02953	-0.28497
y	1.34739	0.02822	1.37561
z	0.98333	0.03352	1.01685
μ [Debye]			4.40801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71417082	Eh
Dispersion correction	-0.00589279	Eh
Final Single Point Energy	-457.67542969	Eh
CPCM Dielectric	-0.05527685	Eh
Nuclear Repulsion	294.79113069	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF3_orca
O	-2.142628	1.198269	1.134885
H	-1.837825	0.262951	1.185878
H	-1.913218	1.573634	1.990371
H	-0.461194	2.689292	-1.094424
H	-0.804903	-0.906597	-1.542882
H	1.385073	0.463042	1.127543
O	-1.102845	-1.297051	1.142691
H	-1.295448	-1.759990	1.964103
O	2.185447	-1.358941	-1.228086
H	1.342328	-1.019783	-1.606794
H	-0.155951	-1.037855	1.211019
H	2.856346	-0.745197	-1.543060
O	-0.204270	-0.345396	-2.043530
H	-0.185768	0.499459	-1.540296
O	-0.157451	1.947198	-0.564560
H	-0.895420	1.750830	0.055619
O	1.503689	-0.482339	1.266373
H	1.822178	-0.814389	0.397015

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	0.985051
O1	H3	0.961969
H4	O15	0.961103
H5	O13	0.962473
H6	O17	0.962854
O7	H8	0.962354
O7	H11	0.984103
O9	H12	0.962287
O9	H10	0.984529
O13	H14	0.983548
O15	H16	0.983758
O17	H18	0.983603

Solvation input


CPCM Dielectric	-0.05551281Eh
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	-457.71413135	Eh
Nuclear Repulsion	294.48488592	Eh
Electronic Energy	-752.19901727	Eh
One Electron Energy	-1217.24583630	Eh
Two Electron Energy	465.04681903	Eh
Potential Energy	-912.59426191	Eh
Kinetic Energy	454.88013056	Eh
Virial Ratio	2.00623021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25611	-0.02622	-0.28232
y	1.35834	0.02719	1.38553
z	0.98930	0.03313	1.02243
μ [Debye]			4.43524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71413135	Eh
Dispersion correction	-0.00586826	Eh
Final Single Point Energy	-457.67548486	Eh
CPCM Dielectric	-0.05551281	Eh
Nuclear Repulsion	294.48488592	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF3_orca
O	-2.138506	1.196481	1.134772
H	-1.831007	0.261678	1.186547
H	-1.905835	1.574405	1.988306
H	-0.485440	2.688270	-1.107960
H	-0.806352	-0.899941	-1.562312
H	1.396169	0.447070	1.146246
O	-1.099340	-1.295651	1.147308
H	-1.296103	-1.749725	1.972430
O	2.180720	-1.356303	-1.224213
H	1.339950	-1.012739	-1.604499
H	-0.150848	-1.041267	1.216255
H	2.855097	-0.744948	-1.535660
O	-0.198257	-0.337253	-2.052824
H	-0.188308	0.507320	-1.547314
O	-0.168312	1.951826	-0.575565
H	-0.898416	1.753238	0.054197
O	1.508235	-0.500328	1.274694
H	1.824699	-0.824997	0.401463

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	0.985440
O1	H3	0.962020
H4	O15	0.962478
H5	O13	0.962808
H6	O17	0.962611
O7	H8	0.962146
O7	H11	0.984430
O9	H12	0.962049
O9	H10	0.984656
O13	H14	0.984349
O15	H16	0.984423
O17	H18	0.983917

Solvation input


CPCM Dielectric	-0.05578254Eh
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	-457.71412896	Eh
Nuclear Repulsion	294.30765584	Eh
Electronic Energy	-752.02178480	Eh
One Electron Energy	-1216.90387064	Eh
Two Electron Energy	464.88208584	Eh
Potential Energy	-912.59382372	Eh
Kinetic Energy	454.87969476	Eh
Virial Ratio	2.00623117

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26259	-0.02364	-0.28623
y	1.36576	0.02618	1.39193
z	0.99830	0.03278	1.03108
μ [Debye]			4.46266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71412896	Eh
Dispersion correction	-0.00585232	Eh
Final Single Point Energy	-457.67551411	Eh
CPCM Dielectric	-0.05578254	Eh
Nuclear Repulsion	294.30765584	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF3_orca
O	-2.120492	1.191698	1.139674
H	-1.803334	0.258499	1.192983
H	-1.871195	1.579137	1.984573
H	-0.580665	2.679360	-1.164395
H	-0.812313	-0.868703	-1.643587
H	1.447309	0.383705	1.229077
O	-1.087932	-1.289495	1.168741
H	-1.297740	-1.708712	2.009545
O	2.162021	-1.345317	-1.209115
H	1.331469	-0.982410	-1.597322
H	-0.130810	-1.059156	1.232615
H	2.852087	-0.743830	-1.505068
O	-0.173212	-0.301632	-2.091747
H	-0.189372	0.538692	-1.573324
O	-0.214999	1.971707	-0.617293
H	-0.926314	1.755873	0.030534
O	1.525045	-0.574746	1.308961
H	1.828614	-0.867531	0.417041

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	0.962347
O1	H2	0.987062
H4	O15	0.966336
H5	O13	0.964814
H6	O17	0.964911
O7	H8	0.962660
O7	H11	0.986518
O9	H12	0.962063
O9	H10	0.986014
O13	H14	0.987506
O15	H16	0.986019
O17	H18	0.986610

Solvation input


CPCM Dielectric	-0.05678106Eh
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	-457.71405369	Eh
Nuclear Repulsion	293.46477095	Eh
Electronic Energy	-751.17882465	Eh
One Electron Energy	-1215.27038020	Eh
Two Electron Energy	464.09155555	Eh
Potential Energy	-912.57767999	Eh
Kinetic Energy	454.86362629	Eh
Virial Ratio	2.00626655

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27728	-0.01178	-0.28906
y	1.38213	0.02251	1.40464
z	1.01068	0.02920	1.03988
μ [Debye]			4.50259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71405369	Eh
Dispersion correction	-0.00578369	Eh
Final Single Point Energy	-457.67547545	Eh
CPCM Dielectric	-0.05678106	Eh
Nuclear Repulsion	293.46477095	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF3_orca
O	-2.125723	1.193770	1.138678
H	-1.811874	0.259922	1.190980
H	-1.880206	1.577953	1.985911
H	-0.550733	2.678988	-1.146837
H	-0.808585	-0.875531	-1.615575
H	1.428761	0.402207	1.199638
O	-1.091248	-1.291774	1.162828
H	-1.297883	-1.723054	1.997432
O	2.167873	-1.348073	-1.213431
H	1.334294	-0.991806	-1.599944
H	-0.137277	-1.053662	1.230687
H	2.852683	-0.743032	-1.513939
O	-0.181199	-0.312194	-2.080071
H	-0.186930	0.530148	-1.567489
O	-0.200501	1.964650	-0.603487
H	-0.919338	1.754830	0.036582
O	1.519815	-0.550865	1.297734
H	1.826232	-0.855337	0.412188

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	0.962122
O1	H2	0.986564
H4	O15	0.963416
H5	O13	0.962662
H6	O17	0.962424
O7	H8	0.961907
O7	H11	0.985577
O9	H12	0.961948
O9	H10	0.985481
O13	H14	0.986059
O15	H16	0.985109
O17	H18	0.985285

Solvation input


CPCM Dielectric	-0.05640921Eh
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	-457.71409980	Eh
Nuclear Repulsion	293.79250385	Eh
Electronic Energy	-751.50660365	Eh
One Electron Energy	-1215.88853581	Eh
Two Electron Energy	464.38193216	Eh
Potential Energy	-912.59043571	Eh
Kinetic Energy	454.87633591	Eh
Virial Ratio	2.00623854

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27375	-0.01573	-0.28948
y	1.37389	0.02353	1.39742
z	1.00311	0.03048	1.03358
μ [Debye]			4.47882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7140998	Eh
Dispersion correction	-0.00580731	Eh
Final Single Point Energy	-457.67553267	Eh
CPCM Dielectric	-0.05640921	Eh
Nuclear Repulsion	293.79250385	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF3_orca
O	-2.127091	1.194561	1.137952
H	-1.815061	0.260417	1.190298
H	-1.883039	1.577780	1.985915
H	-0.543209	2.674717	-1.142307
H	-0.809229	-0.877913	-1.606549
H	1.422495	0.412947	1.189042
O	-1.094717	-1.295350	1.160788
H	-1.301039	-1.728486	1.994762
O	2.172614	-1.350520	-1.216510
H	1.337639	-0.997111	-1.602007
H	-0.142365	-1.053495	1.230453
H	2.854776	-0.742757	-1.517745
O	-0.181274	-0.315818	-2.071872
H	-0.184734	0.525659	-1.559407
O	-0.192002	1.964312	-0.596717
H	-0.911567	1.754055	0.042572
O	1.513168	-0.540407	1.288432
H	1.822792	-0.845453	0.404787

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	0.962008
O1	H2	0.986270
H4	O15	0.962128
H5	O13	0.962706
H6	O17	0.962800
O7	H8	0.962127
O7	H11	0.985049
O9	H12	0.962010
O9	H10	0.985236
O13	H14	0.985249
O15	H16	0.985227
O17	H18	0.984758

Solvation input


CPCM Dielectric	-0.05635211Eh
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	-457.71412921	Eh
Nuclear Repulsion	293.95413368	Eh
Electronic Energy	-751.66826289	Eh
One Electron Energy	-1216.21225105	Eh
Two Electron Energy	464.54398816	Eh
Potential Energy	-912.60005889	Eh
Kinetic Energy	454.88592968	Eh
Virial Ratio	2.00621738

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27795	-0.01752	-0.29547
y	1.37074	0.02412	1.39485
z	1.00355	0.03014	1.03369
μ [Debye]			4.47634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71412921	Eh
Dispersion correction	-0.00581892	Eh
Final Single Point Energy	-457.67555215	Eh
CPCM Dielectric	-0.05635211	Eh
Nuclear Repulsion	293.95413368	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF3_orca
O	-2.127091	1.194561	1.137952
H	-1.815061	0.260417	1.190298
H	-1.883039	1.577780	1.985915
H	-0.543209	2.674717	-1.142307
H	-0.809229	-0.877913	-1.606549
H	1.422495	0.412947	1.189042
O	-1.094717	-1.295350	1.160788
H	-1.301039	-1.728486	1.994762
O	2.172614	-1.350520	-1.216510
H	1.337639	-0.997111	-1.602007
H	-0.142365	-1.053495	1.230453
H	2.854776	-0.742757	-1.517745
O	-0.181274	-0.315818	-2.071872
H	-0.184734	0.525659	-1.559407
O	-0.192002	1.964312	-0.596717
H	-0.911567	1.754055	0.042572
O	1.513168	-0.540407	1.288432
H	1.822792	-0.845453	0.404787

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	0.962008
O1	H2	0.986270
H4	O15	0.962128
H5	O13	0.962706
H6	O17	0.962800
O7	H8	0.962127
O7	H11	0.985049
O9	H12	0.962010
O9	H10	0.985236
O13	H14	0.985249
O15	H16	0.985227
O17	H18	0.984758

Solvation input


CPCM Dielectric	-0.05635101Eh
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	-457.71409440	Eh
Nuclear Repulsion	293.95413368	Eh
Electronic Energy	-751.66822809	Eh
One Electron Energy	-1216.21021037	Eh
Two Electron Energy	464.54198228	Eh
Potential Energy	-912.59774154	Eh
Kinetic Energy	454.88364714	Eh
Virial Ratio	2.00622235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27795	-0.01752	-0.29548
y	1.37074	0.02423	1.39496
z	1.00355	0.03001	1.03356
μ [Debye]			4.47636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7140944	Eh
Dispersion correction	-0.00581892	Eh
Final Single Point Energy	-457.67551734	Eh
CPCM Dielectric	-0.05635101	Eh
Nuclear Repulsion	293.95413368	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