/6H2O/6Agua-solo/water CONF21

Title:	/6H2O/6Agua-solo/water CONF21_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498738
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 CONF21_orca
O	-0.711686	-1.660970	0.827752
H	-0.859136	-1.547869	-0.136080
H	-0.959127	-0.796120	1.208319
H	1.569871	0.526973	0.491018
H	-0.784982	-0.259570	-1.898981
H	2.250053	-1.128018	1.684702
O	-1.178664	0.974077	1.752864
H	-0.327789	1.254870	1.357523
O	-0.467785	1.443191	-1.830433
H	0.047979	1.655541	-2.615450
H	-1.838815	1.264266	1.111120
H	0.171301	1.489950	-1.089148
O	-0.945255	-1.231047	-1.882522
H	-0.115888	-1.613495	-2.185040
O	1.179151	1.425709	0.352792
H	1.888871	2.060127	0.508535
O	1.938837	-1.109833	0.773767
H	0.998948	-1.409518	0.826915

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	0.976741
O1	H2	0.981583
H4	O15	0.989694
H5	O13	0.984747
H6	O17	0.962803
O7	H8	0.979351
O7	H11	0.965321
O9	H12	0.979858
O9	H10	0.962994
O13	H14	0.962098
O15	H16	0.964596
O17	H18	0.987941

Solvation input


CPCM Dielectric	-0.05970907Eh
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	-457.71813695	Eh
Nuclear Repulsion	299.03727385	Eh
Electronic Energy	-756.75541081	Eh
One Electron Energy	-1226.25869145	Eh
Two Electron Energy	469.50328065	Eh
Potential Energy	-912.56938949	Eh
Kinetic Energy	454.85125254	Eh
Virial Ratio	2.00630291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00773	0.19317	2.20090
y	1.51064	0.27251	1.78314
z	-0.60347	-0.04975	-0.65321
μ [Debye]			7.38882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71813695	Eh
Dispersion correction	-0.00603468	Eh
Final Single Point Energy	-457.6760112	Eh
CPCM Dielectric	-0.05970907	Eh
Nuclear Repulsion	299.03727385	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF21_orca
O	-0.711082	-1.661709	0.828119
H	-0.858832	-1.547465	-0.135421
H	-0.958855	-0.797809	1.209910
H	1.571086	0.527869	0.481089
H	-0.786327	-0.259322	-1.898189
H	2.247360	-1.127150	1.686861
O	-1.177922	0.973990	1.753783
H	-0.331187	1.255243	1.356062
O	-0.465945	1.444869	-1.833138
H	0.053900	1.648032	-2.616696
H	-1.838870	1.263986	1.116775
H	0.170752	1.493931	-1.089944
O	-0.946998	-1.230424	-1.882131
H	-0.118395	-1.613264	-2.186024
O	1.179651	1.427528	0.352999
H	1.886119	2.060454	0.515826
O	1.940336	-1.108864	0.774861
H	1.001094	-1.411632	0.822921

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	0.976463
O1	H2	0.981474
H4	O15	0.989452
H5	O13	0.984435
H6	O17	0.962467
O7	H8	0.976855
O7	H11	0.962668
O9	H12	0.979861
O9	H10	0.962017
O13	H14	0.962029
O15	H16	0.962395
O17	H18	0.988005

Solvation input


CPCM Dielectric	-0.05957490Eh
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	-457.71815817	Eh
Nuclear Repulsion	298.97674219	Eh
Electronic Energy	-756.69490036	Eh
One Electron Energy	-1226.12783518	Eh
Two Electron Energy	469.43293482	Eh
Potential Energy	-912.59029617	Eh
Kinetic Energy	454.87213801	Eh
Virial Ratio	2.00625675

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.99913	0.19174	2.19087
y	1.49999	0.27170	1.77169
z	-0.60414	-0.05002	-0.65416
μ [Debye]			7.35222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71815817	Eh
Dispersion correction	-0.00603168	Eh
Final Single Point Energy	-457.67611501	Eh
CPCM Dielectric	-0.0595749	Eh
Nuclear Repulsion	298.97674219	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF21_orca
O	-0.712265	-1.663863	0.827463
H	-0.859630	-1.548267	-0.135812
H	-0.958935	-0.800507	1.210371
H	1.571300	0.532207	0.492743
H	-0.788441	-0.259253	-1.898641
H	2.252635	-1.127491	1.680780
O	-1.178998	0.974789	1.756648
H	-0.333697	1.253111	1.358101
O	-0.462736	1.446364	-1.837188
H	0.059205	1.641887	-2.620674
H	-1.839428	1.264293	1.121298
H	0.174512	1.493248	-1.094664
O	-0.949988	-1.229779	-1.882526
H	-0.122142	-1.613480	-2.187199
O	1.181560	1.429677	0.349944
H	1.882616	2.064814	0.520001
O	1.939996	-1.110226	0.770829
H	1.000322	-1.409261	0.826171

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	0.976139
O1	H2	0.981314
H4	O15	0.988808
H5	O13	0.984011
H6	O17	0.962316
O7	H8	0.975109
O7	H11	0.961067
O9	H12	0.979605
O9	H10	0.961510
O13	H14	0.961967
O15	H16	0.961144
O17	H18	0.987660

Solvation input


CPCM Dielectric	-0.05966994Eh
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	-457.71804356	Eh
Nuclear Repulsion	298.81133259	Eh
Electronic Energy	-756.52937615	Eh
One Electron Energy	-1225.78284296	Eh
Two Electron Energy	469.25346681	Eh
Potential Energy	-912.59785438	Eh
Kinetic Energy	454.87981082	Eh
Virial Ratio	2.00623952

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00031	0.18926	2.18957
y	1.49606	0.27019	1.76626
z	-0.58088	-0.05064	-0.63152
μ [Debye]			7.32845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71804356	Eh
Dispersion correction	-0.00602381	Eh
Final Single Point Energy	-457.67612038	Eh
CPCM Dielectric	-0.05966994	Eh
Nuclear Repulsion	298.81133259	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF21_orca
O	-0.711585	-1.664314	0.827588
H	-0.860151	-1.548948	-0.135531
H	-0.959357	-0.801457	1.210713
H	1.571498	0.532714	0.487604
H	-0.788830	-0.259453	-1.898783
H	2.250972	-1.126737	1.682200
O	-1.180031	0.974354	1.758473
H	-0.334339	1.253262	1.360518
O	-0.461141	1.446351	-1.838598
H	0.062125	1.640296	-2.621852
H	-1.840863	1.264410	1.122976
H	0.174936	1.494781	-1.095195
O	-0.951142	-1.229795	-1.882214
H	-0.123818	-1.614177	-2.187479
O	1.181472	1.430886	0.350955
H	1.883354	2.065557	0.521514
O	1.941048	-1.109439	0.771281
H	1.001739	-1.410025	0.823479

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	0.976062
O1	H2	0.981315
H4	O15	0.988689
H5	O13	0.983963
H6	O17	0.962354
O7	H8	0.975373
O7	H11	0.961607
O9	H12	0.979585
O9	H10	0.961722
O13	H14	0.961978
O15	H16	0.961528
O17	H18	0.987612

Solvation input


CPCM Dielectric	-0.05962134Eh
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	-457.71797667	Eh
Nuclear Repulsion	298.72476293	Eh
Electronic Energy	-756.44273960	Eh
One Electron Energy	-1225.61204624	Eh
Two Electron Energy	469.16930664	Eh
Potential Energy	-912.59272506	Eh
Kinetic Energy	454.87474839	Eh
Virial Ratio	2.00625057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.99768	0.18901	2.18669
y	1.49337	0.27057	1.76393
z	-0.58665	-0.05103	-0.63769
μ [Debye]			7.32273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71797667	Eh
Dispersion correction	-0.00602052	Eh
Final Single Point Energy	-457.67608376	Eh
CPCM Dielectric	-0.05962134	Eh
Nuclear Repulsion	298.72476293	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF21_orca
O	-0.712279	-1.666254	0.827728
H	-0.860371	-1.548880	-0.135250
H	-0.960280	-0.804378	1.212476
H	1.572572	0.535945	0.483238
H	-0.790754	-0.259007	-1.898878
H	2.253641	-1.128241	1.680543
O	-1.180751	0.972698	1.763357
H	-0.337674	1.254748	1.361070
O	-0.456395	1.448042	-1.843841
H	0.070891	1.632929	-2.627163
H	-1.847027	1.262675	1.131995
H	0.177974	1.496438	-1.099025
O	-0.954503	-1.229066	-1.882020
H	-0.128146	-1.614515	-2.188637
O	1.182240	1.434189	0.349958
H	1.882495	2.069693	0.528361
O	1.941476	-1.108399	0.770339
H	1.002780	-1.410353	0.823393

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	0.975892
O1	H2	0.981343
H4	O15	0.988415
H5	O13	0.983927
H6	O17	0.962451
O7	H8	0.975790
O7	H11	0.962615
O9	H12	0.979549
O9	H10	0.962189
O13	H14	0.962004
O15	H16	0.962315
O17	H18	0.987492

Solvation input


CPCM Dielectric	-0.05965419Eh
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	-457.71786963	Eh
Nuclear Repulsion	298.48345042	Eh
Electronic Energy	-756.20132005	Eh
One Electron Energy	-1225.13785663	Eh
Two Electron Energy	468.93653658	Eh
Potential Energy	-912.58490651	Eh
Kinetic Energy	454.86703688	Eh
Virial Ratio	2.00626740

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.99477	0.18860	2.18338
y	1.48546	0.27049	1.75594
z	-0.58175	-0.05082	-0.63258
μ [Debye]			7.30103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71786963	Eh
Dispersion correction	-0.00601022	Eh
Final Single Point Energy	-457.67606459	Eh
CPCM Dielectric	-0.05965419	Eh
Nuclear Repulsion	298.48345042	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF21_orca
O	-0.711890	-1.665650	0.828025
H	-0.861231	-1.549257	-0.134898
H	-0.960004	-0.803549	1.212312
H	1.571728	0.536277	0.486093
H	-0.790733	-0.259515	-1.899465
H	2.252283	-1.127545	1.681085
O	-1.182395	0.973042	1.763732
H	-0.336689	1.252468	1.364994
O	-0.455674	1.446308	-1.843770
H	0.069528	1.636743	-2.626776
H	-1.844687	1.263198	1.128683
H	0.179025	1.495466	-1.099282
O	-0.954697	-1.229534	-1.882004
H	-0.128272	-1.615138	-2.188195
O	1.181165	1.434276	0.351372
H	1.882681	2.069451	0.524482
O	1.942284	-1.108401	0.770154
H	1.003464	-1.410378	0.821102

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	0.975938
O1	H2	0.981362
H4	O15	0.988479
H5	O13	0.983934
H6	O17	0.962425
O7	H8	0.975853
O7	H11	0.962345
O9	H12	0.979552
O9	H10	0.961874
O13	H14	0.961988
O15	H16	0.962049
O17	H18	0.987506

Solvation input


CPCM Dielectric	-0.05963249Eh
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	-457.71795076	Eh
Nuclear Repulsion	298.49008347	Eh
Electronic Energy	-756.20803424	Eh
One Electron Energy	-1225.14923833	Eh
Two Electron Energy	468.94120409	Eh
Potential Energy	-912.58844204	Eh
Kinetic Energy	454.87049128	Eh
Virial Ratio	2.00625993

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.99725	0.18803	2.18528
y	1.48838	0.27097	1.75934
z	-0.58672	-0.05076	-0.63748
μ [Debye]			7.31275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71795076	Eh
Dispersion correction	-0.00601076	Eh
Final Single Point Energy	-457.67614414	Eh
CPCM Dielectric	-0.05963249	Eh
Nuclear Repulsion	298.49008347	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF21_orca
O	-0.710934	-1.666487	0.827769
H	-0.862933	-1.549538	-0.134579
H	-0.959818	-0.805317	1.213441
H	1.571022	0.537749	0.485579
H	-0.789814	-0.259243	-1.900046
H	2.251706	-1.125269	1.680365
O	-1.183262	0.971874	1.766238
H	-0.337963	1.251589	1.367882
O	-0.452520	1.446604	-1.847230
H	0.076045	1.632140	-2.629081
H	-1.845254	1.262925	1.132002
H	0.179243	1.498587	-1.100473
O	-0.957196	-1.228535	-1.881233
H	-0.132769	-1.617155	-2.189067
O	1.180252	1.435650	0.352136
H	1.881423	2.070345	0.526530
O	1.943717	-1.107983	0.768784
H	1.004946	-1.409673	0.818626

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	0.975859
O1	H2	0.981272
H4	O15	0.988299
H5	O13	0.983818
H6	O17	0.962360
O7	H8	0.975427
O7	H11	0.961873
O9	H12	0.979527
O9	H10	0.961819
O13	H14	0.962012
O15	H16	0.961713
O17	H18	0.987316

Solvation input


CPCM Dielectric	-0.05963299Eh
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	-457.71795693	Eh
Nuclear Repulsion	298.40775251	Eh
Electronic Energy	-756.12570944	Eh
One Electron Energy	-1224.98187301	Eh
Two Electron Energy	468.85616357	Eh
Potential Energy	-912.59098101	Eh
Kinetic Energy	454.87302408	Eh
Virial Ratio	2.00625435

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.99410	0.18719	2.18130
y	1.48568	0.27109	1.75676
z	-0.58411	-0.05102	-0.63513
μ [Debye]			7.29973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71795693	Eh
Dispersion correction	-0.00600688	Eh
Final Single Point Energy	-457.67619195	Eh
CPCM Dielectric	-0.05963299	Eh
Nuclear Repulsion	298.40775251	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF21_orca
O	-0.711559	-1.667055	0.827637
H	-0.861941	-1.549792	-0.134899
H	-0.960195	-0.805771	1.213097
H	1.570898	0.538829	0.483802
H	-0.792889	-0.258995	-1.899596
H	2.252816	-1.125447	1.678912
O	-1.182723	0.971254	1.768199
H	-0.339309	1.253284	1.367561
O	-0.449937	1.446640	-1.848511
H	0.077968	1.630365	-2.631256
H	-1.847165	1.261515	1.135940
H	0.183391	1.495677	-1.103064
O	-0.958481	-1.228676	-1.881570
H	-0.133054	-1.615592	-2.188684
O	1.179571	1.436839	0.353313
H	1.880881	2.071169	0.529172
O	1.942987	-1.106812	0.767972
H	1.004629	-1.409168	0.819611

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	0.975812
O1	H2	0.981245
H4	O15	0.988224
H5	O13	0.983884
H6	O17	0.962368
O7	H8	0.975397
O7	H11	0.962022
O9	H12	0.979388
O9	H10	0.961836
O13	H14	0.961953
O15	H16	0.961840
O17	H18	0.987219

Solvation input


CPCM Dielectric	-0.05964831Eh
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	-457.71787449	Eh
Nuclear Repulsion	298.37244727	Eh
Electronic Energy	-756.09032176	Eh
One Electron Energy	-1224.91112106	Eh
Two Electron Energy	468.82079930	Eh
Potential Energy	-912.58990046	Eh
Kinetic Energy	454.87202597	Eh
Virial Ratio	2.00625637

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.99460	0.18758	2.18218
y	1.48301	0.27078	1.75379
z	-0.58555	-0.05113	-0.63668
μ [Debye]			7.29768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71787449	Eh
Dispersion correction	-0.00600512	Eh
Final Single Point Energy	-457.67612084	Eh
CPCM Dielectric	-0.05964831	Eh
Nuclear Repulsion	298.37244727	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF21_orca
O	-0.711342	-1.667064	0.827757
H	-0.862102	-1.548812	-0.134642
H	-0.959637	-0.806093	1.214189
H	1.570533	0.539956	0.484732
H	-0.791960	-0.259151	-1.900077
H	2.252582	-1.125997	1.678415
O	-1.183030	0.970869	1.769639
H	-0.339113	1.252145	1.368784
O	-0.448329	1.445916	-1.850417
H	0.081254	1.629375	-2.632198
H	-1.847463	1.261146	1.136783
H	0.182930	1.496904	-1.103278
O	-0.959840	-1.228461	-1.881282
H	-0.135584	-1.617396	-2.189091
O	1.178830	1.437623	0.353052
H	1.879808	2.072498	0.530185
O	1.943185	-1.105671	0.767305
H	1.005169	-1.409523	0.817779

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	0.975834
O1	H2	0.981287
H4	O15	0.988219
H5	O13	0.983920
H6	O17	0.962425
O7	H8	0.975703
O7	H11	0.962413
O9	H12	0.979441
O9	H10	0.961924
O13	H14	0.961985
O15	H16	0.962192
O17	H18	0.987293

Solvation input


CPCM Dielectric	-0.05964623Eh
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	-457.71788276	Eh
Nuclear Repulsion	298.34232776	Eh
Electronic Energy	-756.06021052	Eh
One Electron Energy	-1224.85362256	Eh
Two Electron Energy	468.79341204	Eh
Potential Energy	-912.58747590	Eh
Kinetic Energy	454.86959314	Eh
Virial Ratio	2.00626177

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.99556	0.18776	2.18331
y	1.48046	0.27099	1.75145
z	-0.58309	-0.05113	-0.63422
μ [Debye]			7.29486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71788276	Eh
Dispersion correction	-0.00600381	Eh
Final Single Point Energy	-457.67612921	Eh
CPCM Dielectric	-0.05964623	Eh
Nuclear Repulsion	298.34232776	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF21_orca
O	-0.711342	-1.667064	0.827757
H	-0.862102	-1.548812	-0.134642
H	-0.959637	-0.806093	1.214189
H	1.570533	0.539956	0.484732
H	-0.791960	-0.259151	-1.900077
H	2.252582	-1.125997	1.678415
O	-1.183030	0.970869	1.769639
H	-0.339113	1.252145	1.368784
O	-0.448329	1.445916	-1.850417
H	0.081254	1.629375	-2.632198
H	-1.847463	1.261146	1.136783
H	0.182930	1.496904	-1.103278
O	-0.959840	-1.228461	-1.881282
H	-0.135584	-1.617396	-2.189091
O	1.178830	1.437623	0.353052
H	1.879808	2.072498	0.530185
O	1.943185	-1.105671	0.767305
H	1.005169	-1.409523	0.817779

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	0.975834
O1	H2	0.981287
H4	O15	0.988219
H5	O13	0.983920
H6	O17	0.962425
O7	H8	0.975703
O7	H11	0.962413
O9	H12	0.979441
O9	H10	0.961924
O13	H14	0.961985
O15	H16	0.962192
O17	H18	0.987293

Solvation input


CPCM Dielectric	-0.05965010Eh
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	-457.71792293	Eh
Nuclear Repulsion	298.34232776	Eh
Electronic Energy	-756.06025069	Eh
One Electron Energy	-1224.85387011	Eh
Two Electron Energy	468.79361942	Eh
Potential Energy	-912.58805712	Eh
Kinetic Energy	454.87013419	Eh
Virial Ratio	2.00626066

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.99556	0.18777	2.18333
y	1.48046	0.27102	1.75149
z	-0.58309	-0.05116	-0.63425
μ [Debye]			7.29496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71792293	Eh
Dispersion correction	-0.00600381	Eh
Final Single Point Energy	-457.67616938	Eh
CPCM Dielectric	-0.0596501	Eh
Nuclear Repulsion	298.34232776	Eh

Report data

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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