/6H2O/6Agua-solo/water CONF63

Title:	/6H2O/6Agua-solo/water CONF63_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498803
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 CONF63_orca
O	-0.333856	-1.730961	-0.423586
H	-0.161552	-0.954799	-0.964662
H	0.389296	-1.716906	0.239288
H	-2.286762	0.687290	-0.562622
H	-1.868922	-1.163577	0.242914
H	1.843226	1.156090	-0.089290
O	0.416709	2.074052	0.019601
H	-0.406591	1.790329	-0.441310
O	1.800009	-1.547253	1.284254
H	2.363988	-2.272339	1.004673
H	0.190830	2.048178	0.952755
H	2.169132	-0.756699	0.824780
O	-2.698115	-0.687888	0.466043
H	-3.379273	-1.154494	-0.029667
O	-1.951029	1.398782	-1.152743
H	-1.751578	0.942485	-1.977940
O	2.679823	0.634294	-0.063040
H	3.256582	1.135476	0.519390

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	0.961706
O1	H3	0.981095
H4	O15	0.983453
H5	O13	0.981645
H6	O17	0.986334
O7	H11	0.960452
O7	H8	0.985272
O9	H10	0.960202
O9	H12	0.986075
O13	H14	0.963029
O15	H16	0.963814
O17	H18	0.960760

Solvation input


CPCM Dielectric	-0.06186804Eh
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	-457.71156020	Eh
Nuclear Repulsion	283.55840645	Eh
Electronic Energy	-741.26996665	Eh
One Electron Energy	-1195.27109008	Eh
Two Electron Energy	454.00112343	Eh
Potential Energy	-912.60093499	Eh
Kinetic Energy	454.88937479	Eh
Virial Ratio	2.00620411

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44223	-0.03790	0.40433
y	-0.45032	0.04184	-0.40848
z	-0.45176	-0.01755	-0.46931
μ [Debye]			1.88605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7115602	Eh
Dispersion correction	-0.00542814	Eh
Final Single Point Energy	-457.673665	Eh
CPCM Dielectric	-0.06186804	Eh
Nuclear Repulsion	283.55840645	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF63_orca
O	-0.335941	-1.731350	-0.421466
H	-0.159345	-0.963887	-0.975470
H	0.391413	-1.714273	0.238522
H	-2.285385	0.686855	-0.562184
H	-1.863855	-1.158102	0.240676
H	1.839845	1.154816	-0.088009
O	0.410272	2.083148	0.018423
H	-0.412177	1.793181	-0.437643
O	1.797097	-1.547020	1.281419
H	2.364522	-2.273434	1.006594
H	0.190469	2.049050	0.954191
H	2.172105	-0.756608	0.827672
O	-2.695142	-0.686896	0.468093
H	-3.376334	-1.152418	-0.027437
O	-1.950773	1.397319	-1.153466
H	-1.745687	0.940459	-1.975684
O	2.675666	0.631774	-0.065025
H	3.255166	1.129447	0.519635

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	0.962863
O1	H3	0.982303
H4	O15	0.983025
H5	O13	0.982238
H6	O17	0.986255
O7	H11	0.961841
O7	H8	0.984124
O9	H10	0.961861
O9	H12	0.985530
O13	H14	0.962436
O15	H16	0.962717
O17	H18	0.961939

Solvation input


CPCM Dielectric	-0.06208740Eh
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	-457.71175628	Eh
Nuclear Repulsion	283.59877362	Eh
Electronic Energy	-741.31052990	Eh
One Electron Energy	-1195.35977752	Eh
Two Electron Energy	454.04924762	Eh
Potential Energy	-912.59788885	Eh
Kinetic Energy	454.88613257	Eh
Virial Ratio	2.00621172

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47310	-0.02731	0.44578
y	-0.46518	0.03687	-0.42831
z	-0.44539	-0.01723	-0.46262
μ [Debye]			1.96261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71175628	Eh
Dispersion correction	-0.00542835	Eh
Final Single Point Energy	-457.67382415	Eh
CPCM Dielectric	-0.0620874	Eh
Nuclear Repulsion	283.59877362	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF63_orca
O	-0.334440	-1.733388	-0.421315
H	-0.155885	-0.971379	-0.983108
H	0.394251	-1.712739	0.239677
H	-2.282958	0.686384	-0.561499
H	-1.851641	-1.157750	0.237914
H	1.835597	1.151081	-0.088918
O	0.402869	2.094929	0.020510
H	-0.418432	1.809890	-0.439134
O	1.791999	-1.549494	1.279855
H	2.361219	-2.277081	1.008289
H	0.180289	2.056627	0.956181
H	2.167442	-0.760738	0.824246
O	-2.682326	-0.685906	0.470866
H	-3.368303	-1.148246	-0.020240
O	-1.949294	1.395114	-1.154628
H	-1.738370	0.937304	-1.973990
O	2.669152	0.626161	-0.065847
H	3.250749	1.121289	0.519992

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	0.963406
O1	H3	0.984036
H4	O15	0.982564
H5	O13	0.983332
H6	O17	0.985336
O7	H11	0.962543
O7	H8	0.983390
O9	H10	0.962882
O9	H12	0.985227
O13	H14	0.962033
O15	H16	0.961994
O17	H18	0.962608

Solvation input


CPCM Dielectric	-0.06198015Eh
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	-457.71187164	Eh
Nuclear Repulsion	283.74312839	Eh
Electronic Energy	-741.45500004	Eh
One Electron Energy	-1195.65927786	Eh
Two Electron Energy	454.20427783	Eh
Potential Energy	-912.59651619	Eh
Kinetic Energy	454.88464454	Eh
Virial Ratio	2.00621526

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48114	-0.01213	0.46901
y	-0.46628	0.03041	-0.43587
z	-0.44903	-0.01609	-0.46512
μ [Debye]			2.01154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71187164	Eh
Dispersion correction	-0.00542959	Eh
Final Single Point Energy	-457.67386592	Eh
CPCM Dielectric	-0.06198015	Eh
Nuclear Repulsion	283.74312839	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF63_orca
O	-0.334610	-1.735018	-0.421713
H	-0.150547	-0.979121	-0.989866
H	0.397188	-1.717333	0.237146
H	-2.278546	0.686051	-0.561338
H	-1.838550	-1.154052	0.239165
H	1.830645	1.150725	-0.089166
O	0.395559	2.108782	0.020847
H	-0.425238	1.814677	-0.434357
O	1.784446	-1.553703	1.277488
H	2.356973	-2.279564	1.008573
H	0.177214	2.069123	0.957313
H	2.160600	-0.763281	0.824657
O	-2.670630	-0.683918	0.473981
H	-3.357632	-1.146939	-0.014889
O	-1.949362	1.394668	-1.157346
H	-1.731504	0.935240	-1.974084
O	2.660576	0.621755	-0.066260
H	3.245340	1.113968	0.518714

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	0.963357
O1	H3	0.984853
H4	O15	0.982713
H5	O13	0.984135
H6	O17	0.984439
O7	H11	0.962401
O7	H8	0.983573
O9	H10	0.962796
O9	H12	0.985553
O13	H14	0.961953
O15	H16	0.962080
O17	H18	0.962506

Solvation input


CPCM Dielectric	-0.06208221Eh
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	-457.71194920	Eh
Nuclear Repulsion	283.86542035	Eh
Electronic Energy	-741.57736955	Eh
One Electron Energy	-1195.90423457	Eh
Two Electron Energy	454.32686502	Eh
Potential Energy	-912.59742009	Eh
Kinetic Energy	454.88547089	Eh
Virial Ratio	2.00621360

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51106	0.00204	0.51309
y	-0.47914	0.02399	-0.45514
z	-0.44292	-0.01518	-0.45810
μ [Debye]			2.09645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7119492	Eh
Dispersion correction	-0.00543115	Eh
Final Single Point Energy	-457.67389502	Eh
CPCM Dielectric	-0.06208221	Eh
Nuclear Repulsion	283.86542035	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF63_orca
O	-0.332953	-1.738995	-0.423198
H	-0.146565	-0.987816	-0.996267
H	0.396957	-1.717891	0.237513
H	-2.273546	0.684699	-0.560774
H	-1.829330	-1.153513	0.236559
H	1.825130	1.150495	-0.087244
O	0.392171	2.118872	0.022389
H	-0.427783	1.823978	-0.434969
O	1.779077	-1.556676	1.275846
H	2.351600	-2.282641	1.009299
H	0.172658	2.076214	0.957962
H	2.156552	-0.766308	0.823090
O	-2.659618	-0.682686	0.477792
H	-3.350126	-1.144566	-0.007622
O	-1.949077	1.394562	-1.158636
H	-1.726584	0.934092	-1.974008
O	2.653660	0.620158	-0.066886
H	3.239699	1.110085	0.518028

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	0.963026
O1	H3	0.984760
H4	O15	0.983171
H5	O13	0.984505
H6	O17	0.983938
O7	H11	0.961926
O7	H8	0.984105
O9	H10	0.962214
O9	H12	0.985980
O13	H14	0.962165
O15	H16	0.962480
O17	H18	0.962078

Solvation input


CPCM Dielectric	-0.06216004Eh
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	-457.71195335	Eh
Nuclear Repulsion	283.94636620	Eh
Electronic Energy	-741.65831955	Eh
One Electron Energy	-1196.06415586	Eh
Two Electron Energy	454.40583631	Eh
Potential Energy	-912.59992289	Eh
Kinetic Energy	454.88796953	Eh
Virial Ratio	2.00620809

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51785	0.00798	0.52583
y	-0.48580	0.02105	-0.46475
z	-0.44369	-0.01408	-0.45776
μ [Debye]			2.12971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71195335	Eh
Dispersion correction	-0.00543134	Eh
Final Single Point Energy	-457.67387411	Eh
CPCM Dielectric	-0.06216004	Eh
Nuclear Repulsion	283.9463662	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF63_orca
O	-0.333414	-1.742176	-0.426291
H	-0.147237	-0.988335	-0.994765
H	0.397737	-1.726181	0.232361
H	-2.273254	0.684495	-0.560992
H	-1.826459	-1.152628	0.241952
H	1.822580	1.152284	-0.087140
O	0.394642	2.119657	0.022138
H	-0.425673	1.827391	-0.436753
O	1.776990	-1.558276	1.276459
H	2.349930	-2.283056	1.009177
H	0.172980	2.081164	0.957037
H	2.152297	-0.766833	0.823624
O	-2.657240	-0.681229	0.479218
H	-3.344701	-1.145941	-0.007944
O	-1.946418	1.394614	-1.157660
H	-1.727985	0.934385	-1.974393
O	2.650700	0.620783	-0.065388
H	3.236452	1.111945	0.518243

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	0.962341
O1	H3	0.984205
H4	O15	0.983414
H5	O13	0.984230
H6	O17	0.984251
O7	H11	0.961588
O7	H8	0.984336
O9	H10	0.961772
O9	H12	0.986051
O13	H14	0.962230
O15	H16	0.962588
O17	H18	0.961754

Solvation input


CPCM Dielectric	-0.06197988Eh
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	-457.71205401	Eh
Nuclear Repulsion	283.97888128	Eh
Electronic Energy	-741.69093529	Eh
One Electron Energy	-1196.13119351	Eh
Two Electron Energy	454.44025823	Eh
Potential Energy	-912.60460718	Eh
Kinetic Energy	454.89255318	Eh
Virial Ratio	2.00619817

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51286	0.00534	0.51820
y	-0.48115	0.02173	-0.45942
z	-0.44660	-0.01407	-0.46067
μ [Debye]			2.11416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71205401	Eh
Dispersion correction	-0.0054304	Eh
Final Single Point Energy	-457.67396864	Eh
CPCM Dielectric	-0.06197988	Eh
Nuclear Repulsion	283.97888128	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF63_orca
O	-0.333137	-1.748911	-0.429799
H	-0.143988	-0.999798	-1.003828
H	0.397752	-1.731013	0.229293
H	-2.268850	0.685488	-0.559398
H	-1.818239	-1.152768	0.242176
H	1.816319	1.156659	-0.086850
O	0.392209	2.129916	0.021524
H	-0.427861	1.832516	-0.434659
O	1.771839	-1.561492	1.276066
H	2.346541	-2.285261	1.009762
H	0.173296	2.091549	0.957157
H	2.144776	-0.769280	0.822751
O	-2.646817	-0.678611	0.482549
H	-3.336627	-1.143174	-0.001499
O	-1.944401	1.394870	-1.158553
H	-1.721937	0.931760	-1.972663
O	2.641397	0.620162	-0.063959
H	3.229658	1.109458	0.518820

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	0.962526
O1	H3	0.984338
H4	O15	0.983604
H5	O13	0.984452
H6	O17	0.984432
O7	H11	0.961667
O7	H8	0.984411
O9	H10	0.961791
O9	H12	0.985990
O13	H14	0.962268
O15	H16	0.962671
O17	H18	0.961818

Solvation input


CPCM Dielectric	-0.06206642Eh
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	-457.71203847	Eh
Nuclear Repulsion	284.03884482	Eh
Electronic Energy	-741.75088329	Eh
One Electron Energy	-1196.25100259	Eh
Two Electron Energy	454.50011930	Eh
Potential Energy	-912.60244208	Eh
Kinetic Energy	454.89040361	Eh
Virial Ratio	2.00620289

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52327	0.00769	0.53096
y	-0.48754	0.01977	-0.46777
z	-0.44497	-0.01297	-0.45794
μ [Debye]			2.14242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71203847	Eh
Dispersion correction	-0.00542908	Eh
Final Single Point Energy	-457.67392937	Eh
CPCM Dielectric	-0.06206642	Eh
Nuclear Repulsion	284.03884482	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF63_orca
O	-0.334238	-1.760874	-0.437916
H	-0.137996	-1.017828	-1.018276
H	0.395706	-1.743404	0.222849
H	-2.256348	0.684508	-0.554555
H	-1.806368	-1.148926	0.239432
H	1.803319	1.157991	-0.081925
O	0.390402	2.144976	0.020937
H	-0.427981	1.845388	-0.436833
O	1.762988	-1.566807	1.272731
H	2.346410	-2.286147	1.011590
H	0.168834	2.109457	0.956281
H	2.134837	-0.770573	0.825607
O	-2.633036	-0.674845	0.488919
H	-3.327017	-1.139941	0.011212
O	-1.940762	1.394549	-1.157985
H	-1.713281	0.929330	-1.969414
O	2.627382	0.619206	-0.062811
H	3.219084	1.106015	0.519067

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	0.963040
O1	H3	0.984751
H4	O15	0.983809
H5	O13	0.985077
H6	O17	0.984751
O7	H11	0.961885
O7	H8	0.984407
O9	H10	0.962302
O9	H12	0.985992
O13	H14	0.962355
O15	H16	0.962597
O17	H18	0.962121

Solvation input


CPCM Dielectric	-0.06216065Eh
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	-457.71209606	Eh
Nuclear Repulsion	284.10119395	Eh
Electronic Energy	-741.81329001	Eh
One Electron Energy	-1196.37950629	Eh
Two Electron Energy	454.56621628	Eh
Potential Energy	-912.59927634	Eh
Kinetic Energy	454.88718028	Eh
Virial Ratio	2.00621015

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54414	0.01007	0.55420
y	-0.48821	0.01706	-0.47115
z	-0.43509	-0.01168	-0.44677
μ [Debye]			2.16982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71209606	Eh
Dispersion correction	-0.00542608	Eh
Final Single Point Energy	-457.67395005	Eh
CPCM Dielectric	-0.06216065	Eh
Nuclear Repulsion	284.10119395	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF63_orca
O	-0.333603	-1.765365	-0.440123
H	-0.139868	-1.022157	-1.020824
H	0.394253	-1.742587	0.222775
H	-2.256238	0.684208	-0.555229
H	-1.807788	-1.153295	0.237168
H	1.801338	1.161191	-0.080350
O	0.391636	2.146920	0.020391
H	-0.426122	1.843817	-0.436064
O	1.764154	-1.565575	1.273605
H	2.345357	-2.286580	1.012595
H	0.170251	2.112836	0.955947
H	2.135857	-0.771912	0.822252
O	-2.631085	-0.674994	0.489269
H	-3.329645	-1.137029	0.015135
O	-1.938382	1.394187	-1.157078
H	-1.711112	0.930293	-1.969111
O	2.625111	0.621351	-0.061770
H	3.217820	1.106765	0.520320

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	0.962863
O1	H3	0.984747
H4	O15	0.983527
H5	O13	0.984959
H6	O17	0.985076
O7	H11	0.961997
O7	H8	0.984353
O9	H10	0.962170
O9	H12	0.985791
O13	H14	0.962427
O15	H16	0.962417
O17	H18	0.962164

Solvation input


CPCM Dielectric	-0.06219368Eh
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	-457.71210389	Eh
Nuclear Repulsion	284.07862843	Eh
Electronic Energy	-741.79073232	Eh
One Electron Energy	-1196.33792939	Eh
Two Electron Energy	454.54719707	Eh
Potential Energy	-912.60208788	Eh
Kinetic Energy	454.88998399	Eh
Virial Ratio	2.00620396

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53141	0.00630	0.53771
y	-0.48901	0.01819	-0.47082
z	-0.43614	-0.01241	-0.44855
μ [Debye]			2.14477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71210389	Eh
Dispersion correction	-0.00542346	Eh
Final Single Point Energy	-457.67396755	Eh
CPCM Dielectric	-0.06219368	Eh
Nuclear Repulsion	284.07862843	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF63_orca
O	-0.333603	-1.765365	-0.440123
H	-0.139868	-1.022157	-1.020824
H	0.394253	-1.742587	0.222775
H	-2.256238	0.684208	-0.555229
H	-1.807788	-1.153295	0.237168
H	1.801338	1.161191	-0.080350
O	0.391636	2.146920	0.020391
H	-0.426122	1.843817	-0.436064
O	1.764154	-1.565575	1.273605
H	2.345357	-2.286580	1.012595
H	0.170251	2.112836	0.955947
H	2.135857	-0.771912	0.822252
O	-2.631085	-0.674994	0.489269
H	-3.329645	-1.137029	0.015135
O	-1.938382	1.394187	-1.157078
H	-1.711112	0.930293	-1.969111
O	2.625111	0.621351	-0.061770
H	3.217820	1.106765	0.520320

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	0.962863
O1	H3	0.984747
H4	O15	0.983527
H5	O13	0.984959
H6	O17	0.985076
O7	H11	0.961997
O7	H8	0.984353
O9	H10	0.962170
O9	H12	0.985791
O13	H14	0.962427
O15	H16	0.962417
O17	H18	0.962164

Solvation input


CPCM Dielectric	-0.06218213Eh
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	-457.71207622	Eh
Nuclear Repulsion	284.07862843	Eh
Electronic Energy	-741.79070465	Eh
One Electron Energy	-1196.33746287	Eh
Two Electron Energy	454.54675821	Eh
Potential Energy	-912.60156927	Eh
Kinetic Energy	454.88949305	Eh
Virial Ratio	2.00620499

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53141	0.00527	0.53668
y	-0.48901	0.01856	-0.47045
z	-0.43614	-0.01274	-0.44887
μ [Debye]			2.14303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71207622	Eh
Dispersion correction	-0.00542346	Eh
Final Single Point Energy	-457.67393989	Eh
CPCM Dielectric	-0.06218213	Eh
Nuclear Repulsion	284.07862843	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