/6H2O/6Agua-solo/water CONF32

Title:	/6H2O/6Agua-solo/water CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498760
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 CONF32_orca
O	-1.242059	-1.403533	1.447152
H	-1.575173	-1.158768	2.317895
H	-1.539838	-0.682918	0.858730
H	-2.593798	0.958829	-0.591520
H	-0.766083	-1.529794	-2.099747
H	1.049528	0.642845	1.318582
O	0.277512	2.217732	0.820300
H	-0.068143	2.592805	1.636555
O	2.025568	-0.567526	-1.165768
H	1.801002	-0.524424	-0.205171
H	-0.491678	1.779522	0.405040
H	2.317887	0.322768	-1.372198
O	-0.450216	-0.629186	-2.244351
H	0.467516	-0.633114	-1.880333
O	-1.721732	0.676182	-0.302773
H	-1.296147	0.245943	-1.086418
O	1.331745	-0.284629	1.441596
H	0.487944	-0.773629	1.493424

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	0.963882
O1	H3	0.976831
H4	O15	0.961126
H5	O13	0.965286
H6	O17	0.977234
O7	H8	0.962512
O7	H11	0.977815
O9	H10	0.987438
O9	H12	0.959524
O13	H14	0.987298
O15	H16	0.990115
O17	H18	0.976631

Solvation input


CPCM Dielectric	-0.05774820Eh
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	-457.71801859	Eh
Nuclear Repulsion	298.68869291	Eh
Electronic Energy	-756.40671149	Eh
One Electron Energy	-1225.64197502	Eh
Two Electron Energy	469.23526353	Eh
Potential Energy	-912.59766838	Eh
Kinetic Energy	454.87964980	Eh
Virial Ratio	2.00623982

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.20461	-0.23449	-2.43910
y	1.01713	0.07582	1.09295
z	0.66799	-0.12989	0.53810
μ [Debye]			6.92998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71801859	Eh
Dispersion correction	-0.00598849	Eh
Final Single Point Energy	-457.67596552	Eh
CPCM Dielectric	-0.0577482	Eh
Nuclear Repulsion	298.68869291	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF32_orca
O	-1.242924	-1.404882	1.454811
H	-1.575018	-1.146957	2.320178
H	-1.542772	-0.692959	0.854871
H	-2.592330	0.961665	-0.587791
H	-0.763168	-1.527592	-2.111046
H	1.052129	0.643809	1.317489
O	0.275228	2.222012	0.827181
H	-0.080700	2.586536	1.642951
O	2.020755	-0.574149	-1.163500
H	1.808744	-0.518315	-0.201094
H	-0.488029	1.786192	0.398353
H	2.328547	0.310852	-1.383990
O	-0.452147	-0.626961	-2.250111
H	0.465993	-0.626540	-1.886618
O	-1.719780	0.676720	-0.299652
H	-1.299875	0.234654	-1.080987
O	1.332902	-0.284728	1.443522
H	0.486302	-0.770203	1.496468

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	0.962118
O1	H3	0.978096
H4	O15	0.962061
H5	O13	0.962917
H6	O17	0.978212
O7	H8	0.961792
O7	H11	0.977954
O9	H10	0.987062
O9	H12	0.962589
O13	H14	0.987476
O15	H16	0.991074
O17	H18	0.977354

Solvation input


CPCM Dielectric	-0.05773530Eh
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	-457.71809171	Eh
Nuclear Repulsion	298.43818512	Eh
Electronic Energy	-756.15627683	Eh
One Electron Energy	-1225.15004981	Eh
Two Electron Energy	468.99377298	Eh
Potential Energy	-912.59183014	Eh
Kinetic Energy	454.87373843	Eh
Virial Ratio	2.00625306

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.18764	-0.23305	-2.42070
y	1.01974	0.07304	1.09278
z	0.62784	-0.12869	0.49914
μ [Debye]			6.86901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71809171	Eh
Dispersion correction	-0.00597746	Eh
Final Single Point Energy	-457.67610898	Eh
CPCM Dielectric	-0.0577353	Eh
Nuclear Repulsion	298.43818512	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF32_orca
O	-1.242497	-1.404102	1.468395
H	-1.570286	-1.132052	2.329852
H	-1.543363	-0.698510	0.860614
H	-2.588245	0.959028	-0.589574
H	-0.765260	-1.522034	-2.140772
H	1.050731	0.650348	1.322039
O	0.266055	2.230852	0.835509
H	-0.096598	2.577907	1.655656
O	2.018688	-0.586319	-1.164469
H	1.801643	-0.518899	-0.204203
H	-0.490533	1.788879	0.401602
H	2.345683	0.291562	-1.395371
O	-0.451339	-0.621441	-2.261459
H	0.463905	-0.627469	-1.890646
O	-1.717220	0.670139	-0.298527
H	-1.292583	0.233643	-1.080958
O	1.336109	-0.278266	1.442338
H	0.489012	-0.764024	1.501086

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	0.961023
O1	H3	0.978661
H4	O15	0.962730
H5	O13	0.961343
H6	O17	0.978896
O7	H8	0.961564
O7	H11	0.977773
O9	H10	0.986795
O9	H12	0.964840
O13	H14	0.987527
O15	H16	0.991486
O17	H18	0.978256

Solvation input


CPCM Dielectric	-0.05789980Eh
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	-457.71804558	Eh
Nuclear Repulsion	298.05002355	Eh
Electronic Energy	-755.76806913	Eh
One Electron Energy	-1224.37465203	Eh
Two Electron Energy	468.60658290	Eh
Potential Energy	-912.58628793	Eh
Kinetic Energy	454.86824235	Eh
Virial Ratio	2.00626512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17703	-0.22944	-2.40647
y	1.01270	0.06974	1.08244
z	0.60409	-0.12759	0.47649
μ [Debye]			6.81553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71804558	Eh
Dispersion correction	-0.00596227	Eh
Final Single Point Energy	-457.67617085	Eh
CPCM Dielectric	-0.0578998	Eh
Nuclear Repulsion	298.05002355	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF32_orca
O	-1.242449	-1.399074	1.486998
H	-1.563320	-1.110654	2.346023
H	-1.541808	-0.699146	0.872187
H	-2.582727	0.954848	-0.589719
H	-0.765793	-1.513233	-2.183487
H	1.051119	0.657893	1.321713
O	0.252153	2.239975	0.848730
H	-0.119035	2.566143	1.674216
O	2.015424	-0.603720	-1.165029
H	1.799524	-0.521808	-0.205517
H	-0.496135	1.790866	0.407938
H	2.363002	0.263359	-1.408175
O	-0.447802	-0.610239	-2.276945
H	0.464924	-0.627698	-1.900590
O	-1.712822	0.661631	-0.299585
H	-1.290657	0.225720	-1.083526
O	1.338780	-0.270087	1.441337
H	0.491595	-0.755390	1.504666

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	0.961285
O1	H3	0.978523
H4	O15	0.962751
H5	O13	0.961900
H6	O17	0.978880
O7	H8	0.962078
O7	H11	0.977717
O9	H10	0.986907
O9	H12	0.965275
O13	H14	0.987429
O15	H16	0.991365
O17	H18	0.978393

Solvation input


CPCM Dielectric	-0.05803340Eh
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	-457.71802457	Eh
Nuclear Repulsion	297.63680570	Eh
Electronic Energy	-755.35483027	Eh
One Electron Energy	-1223.55715002	Eh
Two Electron Energy	468.20231974	Eh
Potential Energy	-912.58179812	Eh
Kinetic Energy	454.86377355	Eh
Virial Ratio	2.00627496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.16071	-0.22467	-2.38537
y	0.99378	0.06642	1.06020
z	0.56993	-0.12775	0.44218
μ [Debye]			6.72956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71802457	Eh
Dispersion correction	-0.00594303	Eh
Final Single Point Energy	-457.67624219	Eh
CPCM Dielectric	-0.0580334	Eh
Nuclear Repulsion	297.6368057	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF32_orca
O	-1.238355	-1.378771	1.541037
H	-1.544150	-1.047031	2.392363
H	-1.537586	-0.700048	0.902383
H	-2.568679	0.937143	-0.592829
H	-0.766780	-1.485115	-2.297790
H	1.053049	0.678341	1.319918
O	0.209925	2.259918	0.885236
H	-0.178321	2.534690	1.724253
O	2.007295	-0.653026	-1.168774
H	1.791886	-0.538905	-0.212087
H	-0.518725	1.792906	0.429645
H	2.400893	0.187538	-1.434856
O	-0.436511	-0.577656	-2.321450
H	0.469580	-0.628575	-1.930503
O	-1.701673	0.635494	-0.303811
H	-1.278212	0.214198	-1.094526
O	1.347539	-0.247516	1.434078
H	0.502990	-0.733791	1.519300

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	0.963493
O1	H3	0.978817
H4	O15	0.962405
H5	O13	0.965981
H6	O17	0.978247
O7	H8	0.964461
O7	H11	0.978056
O9	H10	0.987256
O9	H12	0.965540
O13	H14	0.988146
O15	H16	0.990979
O17	H18	0.978258

Solvation input


CPCM Dielectric	-0.05827486Eh
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	-457.71793504	Eh
Nuclear Repulsion	296.59109521	Eh
Electronic Energy	-754.30903025	Eh
One Electron Energy	-1221.49754726	Eh
Two Electron Energy	467.18851700	Eh
Potential Energy	-912.55973406	Eh
Kinetic Energy	454.84179901	Eh
Virial Ratio	2.00632338

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.12293	-0.21493	-2.33787
y	0.94428	0.05987	1.00416
z	0.49329	-0.12881	0.36448
μ [Debye]			6.53335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71793504	Eh
Dispersion correction	-0.00589571	Eh
Final Single Point Energy	-457.67633377	Eh
CPCM Dielectric	-0.05827486	Eh
Nuclear Repulsion	296.59109521	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF32_orca
O	-1.235725	-1.369667	1.552707
H	-1.540027	-1.034995	2.402373
H	-1.533831	-0.693644	0.912014
H	-2.567200	0.929802	-0.594374
H	-0.765108	-1.473040	-2.313182
H	1.054673	0.680993	1.317859
O	0.198180	2.258780	0.893338
H	-0.189614	2.530126	1.731571
O	2.004153	-0.664269	-1.169898
H	1.789836	-0.545446	-0.213941
H	-0.528000	1.789552	0.436978
H	2.405306	0.170180	-1.435596
O	-0.432334	-0.569254	-2.333667
H	0.471826	-0.625943	-1.940120
O	-1.699561	0.628846	-0.307653
H	-1.275881	0.213372	-1.101113
O	1.350089	-0.244054	1.431687
H	0.507431	-0.731446	1.522689

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	0.962568
O1	H3	0.977938
H4	O15	0.962071
H5	O13	0.963321
H6	O17	0.977722
O7	H8	0.962625
O7	H11	0.977638
O9	H10	0.986866
O9	H12	0.963236
O13	H14	0.987724
O15	H16	0.990809
O17	H18	0.977704

Solvation input


CPCM Dielectric	-0.05818254Eh
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	-457.71796880	Eh
Nuclear Repulsion	296.56343466	Eh
Electronic Energy	-754.28140346	Eh
One Electron Energy	-1221.43484050	Eh
Two Electron Energy	467.15343704	Eh
Potential Energy	-912.58421511	Eh
Kinetic Energy	454.86624631	Eh
Virial Ratio	2.00626936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.11436	-0.21528	-2.32963
y	0.93952	0.05909	0.99861
z	0.49286	-0.12812	0.36475
μ [Debye]			6.50891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7179688	Eh
Dispersion correction	-0.00589072	Eh
Final Single Point Energy	-457.67638954	Eh
CPCM Dielectric	-0.05818254	Eh
Nuclear Repulsion	296.56343466	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF32_orca
O	-1.231359	-1.360906	1.559181
H	-1.538128	-1.026517	2.407045
H	-1.530036	-0.689515	0.913897
H	-2.570812	0.923800	-0.594429
H	-0.762823	-1.463678	-2.321135
H	1.056381	0.681218	1.316456
O	0.191452	2.254330	0.895214
H	-0.195822	2.524158	1.733174
O	2.000861	-0.670743	-1.169410
H	1.790206	-0.548241	-0.213404
H	-0.532369	1.784891	0.435219
H	2.407788	0.160197	-1.433395
O	-0.429674	-0.561031	-2.336937
H	0.472747	-0.622824	-1.941429
O	-1.701361	0.626986	-0.309285
H	-1.277091	0.213827	-1.103385
O	1.352398	-0.243297	1.430723
H	0.511881	-0.732704	1.523620

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	0.961663
O1	H3	0.977939
H4	O15	0.961952
H5	O13	0.962294
H6	O17	0.977451
O7	H8	0.961751
O7	H11	0.977694
O9	H10	0.986575
O9	H12	0.962153
O13	H14	0.987223
O15	H16	0.990606
O17	H18	0.977045

Solvation input


CPCM Dielectric	-0.05803542Eh
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	-457.71805030	Eh
Nuclear Repulsion	296.72072386	Eh
Electronic Energy	-754.43877416	Eh
One Electron Energy	-1221.74592193	Eh
Two Electron Energy	467.30714777	Eh
Potential Energy	-912.59469837	Eh
Kinetic Energy	454.87664808	Eh
Virial Ratio	2.00624653

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.10813	-0.21833	-2.32646
y	0.92719	0.05856	0.98575
z	0.48548	-0.12842	0.35706
μ [Debye]			6.48612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7180503	Eh
Dispersion correction	-0.00589409	Eh
Final Single Point Energy	-457.67641457	Eh
CPCM Dielectric	-0.05803542	Eh
Nuclear Repulsion	296.72072386	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF32_orca
O	-1.221065	-1.331890	1.600562
H	-1.515826	-0.970511	2.442810
H	-1.515302	-0.678339	0.934728
H	-2.574753	0.898823	-0.595093
H	-0.758518	-1.421384	-2.401181
H	1.061807	0.693374	1.308837
O	0.150260	2.254487	0.913856
H	-0.239821	2.489049	1.762516
O	1.987762	-0.715340	-1.168004
H	1.783079	-0.562277	-0.214151
H	-0.558319	1.769712	0.444752
H	2.442306	0.090450	-1.442449
O	-0.416662	-0.520244	-2.369505
H	0.477543	-0.611857	-1.959023
O	-1.701949	0.606795	-0.315573
H	-1.274934	0.209718	-1.116460
O	1.362214	-0.228892	1.424156
H	0.526598	-0.721360	1.541254

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	0.962736
O1	H3	0.978284
H4	O15	0.961872
H5	O13	0.964325
H6	O17	0.976789
O7	H8	0.963019
O7	H11	0.978340
O9	H10	0.987501
O9	H12	0.965001
O13	H14	0.988176
O15	H16	0.990672
O17	H18	0.976980

Solvation input


CPCM Dielectric	-0.05813040Eh
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	-457.71813326	Eh
Nuclear Repulsion	296.41178255	Eh
Electronic Energy	-754.12991581	Eh
One Electron Energy	-1221.14208287	Eh
Two Electron Energy	467.01216707	Eh
Potential Energy	-912.57019921	Eh
Kinetic Energy	454.85206595	Eh
Virial Ratio	2.00630110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.05365	-0.21929	-2.27294
y	0.87861	0.05176	0.93037
z	0.44578	-0.12986	0.31592
μ [Debye]			6.29404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71813326	Eh
Dispersion correction	-0.00587956	Eh
Final Single Point Energy	-457.67642748	Eh
CPCM Dielectric	-0.0581304	Eh
Nuclear Repulsion	296.41178255	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF32_orca
O	-1.220280	-1.333846	1.593604
H	-1.516331	-0.976544	2.436593
H	-1.514334	-0.677704	0.931019
H	-2.578841	0.897961	-0.593335
H	-0.758384	-1.420521	-2.388654
H	1.061238	0.691500	1.307631
O	0.153892	2.251389	0.906052
H	-0.231109	2.490938	1.754660
O	1.990902	-0.711607	-1.166728
H	1.781050	-0.564926	-0.213662
H	-0.558241	1.767379	0.442735
H	2.436368	0.097691	-1.436070
O	-0.416604	-0.520532	-2.363403
H	0.478040	-0.609580	-1.953689
O	-1.704475	0.608976	-0.314889
H	-1.276468	0.212861	-1.115962
O	1.362118	-0.230741	1.424048
H	0.525858	-0.722423	1.542048

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	0.962258
O1	H3	0.977757
H4	O15	0.962061
H5	O13	0.963032
H6	O17	0.977042
O7	H8	0.962156
O7	H11	0.977784
O9	H10	0.986858
O9	H12	0.962262
O13	H14	0.988020
O15	H16	0.990866
O17	H18	0.977244

Solvation input


CPCM Dielectric	-0.05816604Eh
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	-457.71818935	Eh
Nuclear Repulsion	296.63669670	Eh
Electronic Energy	-754.35488605	Eh
One Electron Energy	-1221.58524232	Eh
Two Electron Energy	467.23035627	Eh
Potential Energy	-912.59510354	Eh
Kinetic Energy	454.87691420	Eh
Virial Ratio	2.00624625

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.06613	-0.22132	-2.28746
y	0.88176	0.05259	0.93435
z	0.46275	-0.13023	0.33251
μ [Debye]			6.33720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71818935	Eh
Dispersion correction	-0.00588863	Eh
Final Single Point Energy	-457.67644586	Eh
CPCM Dielectric	-0.05816604	Eh
Nuclear Repulsion	296.6366967	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF32_orca
O	-1.220280	-1.333846	1.593604
H	-1.516331	-0.976544	2.436593
H	-1.514334	-0.677704	0.931019
H	-2.578841	0.897961	-0.593335
H	-0.758384	-1.420521	-2.388654
H	1.061238	0.691500	1.307631
O	0.153892	2.251389	0.906052
H	-0.231109	2.490938	1.754660
O	1.990902	-0.711607	-1.166728
H	1.781050	-0.564926	-0.213662
H	-0.558241	1.767379	0.442735
H	2.436368	0.097691	-1.436070
O	-0.416604	-0.520532	-2.363403
H	0.478040	-0.609580	-1.953689
O	-1.704475	0.608976	-0.314889
H	-1.276468	0.212861	-1.115962
O	1.362118	-0.230741	1.424048
H	0.525858	-0.722423	1.542048

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	0.962258
O1	H3	0.977757
H4	O15	0.962061
H5	O13	0.963032
H6	O17	0.977042
O7	H8	0.962156
O7	H11	0.977784
O9	H10	0.986858
O9	H12	0.962262
O13	H14	0.988020
O15	H16	0.990866
O17	H18	0.977244

Solvation input


CPCM Dielectric	-0.05816523Eh
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	-457.71810892	Eh
Nuclear Repulsion	296.63669670	Eh
Electronic Energy	-754.35480562	Eh
One Electron Energy	-1221.57964985	Eh
Two Electron Energy	467.22484423	Eh
Potential Energy	-912.58854038	Eh
Kinetic Energy	454.87043146	Eh
Virial Ratio	2.00626041

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.06613	-0.22117	-2.28730
y	0.88176	0.05267	0.93444
z	0.46275	-0.13059	0.33216
μ [Debye]			6.33681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71810892	Eh
Dispersion correction	-0.00588863	Eh
Final Single Point Energy	-457.67636543	Eh
CPCM Dielectric	-0.05816523	Eh
Nuclear Repulsion	296.6366967	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