/6H2O/6Agua-solo/water CONF61

Title:	/6H2O/6Agua-solo/water CONF61_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498801
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 CONF61_orca
O	-1.101159	-1.200153	-0.631864
H	-0.858093	-1.358710	0.314941
H	-1.354448	-2.061553	-0.991326
H	1.271341	1.432940	-0.545230
H	0.539988	-1.208563	1.845396
H	-0.495022	1.453451	-1.801203
O	-2.881607	0.947879	-0.982720
H	-3.134380	0.852588	-1.913165
O	2.112186	-0.610724	1.562797
H	2.009387	0.244731	1.080081
H	-2.333503	0.153645	-0.822759
H	2.462990	-1.221743	0.906042
O	-0.386369	-1.550280	1.916338
H	-0.872557	-0.864146	2.394836
O	1.837317	1.712611	0.210626
H	2.708538	1.841761	-0.182192
O	0.279868	0.870269	-1.840860
H	-0.067086	0.021004	-1.483223

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	0.990283
O1	H3	0.967150
H4	O15	0.984816
H5	O13	0.989919
H6	O17	0.970633
O7	H11	0.978168
O7	H8	0.968867
O9	H12	0.963190
O9	H10	0.987616
O13	H14	0.967532
O15	H16	0.964371
O17	H18	0.984648

Solvation input


CPCM Dielectric	-0.05862961Eh
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	-457.71031429	Eh
Nuclear Repulsion	283.93264658	Eh
Electronic Energy	-741.64296087	Eh
One Electron Energy	-1196.17205611	Eh
Two Electron Energy	454.52909525	Eh
Potential Energy	-912.52397934	Eh
Kinetic Energy	454.81366505	Eh
Virial Ratio	2.00636887

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13042	0.17807	0.30849
y	-0.87714	-0.13674	-1.01388
z	-1.38708	0.03771	-1.34936
μ [Debye]			4.36116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71031429	Eh
Dispersion correction	-0.00537915	Eh
Final Single Point Energy	-457.6718156	Eh
CPCM Dielectric	-0.05862961	Eh
Nuclear Repulsion	283.93264658	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF61_orca
O	-1.109311	-1.197620	-0.631188
H	-0.860767	-1.363929	0.312819
H	-1.346986	-2.054725	-0.999581
H	1.273216	1.428740	-0.547164
H	0.539190	-1.198239	1.840723
H	-0.482767	1.449075	-1.816496
O	-2.901537	0.940433	-0.980862
H	-3.129826	0.857807	-1.912104
O	2.115949	-0.612509	1.568130
H	2.014903	0.242440	1.085967
H	-2.337344	0.161910	-0.818001
H	2.471397	-1.219494	0.911457
O	-0.382113	-1.547891	1.912893
H	-0.867318	-0.867979	2.391926
O	1.837050	1.706453	0.211475
H	2.706599	1.846146	-0.177261
O	0.279954	0.858708	-1.839777
H	-0.082901	0.025679	-1.476440

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	0.990243
O1	H3	0.962721
H4	O15	0.985173
H5	O13	0.988061
H6	O17	0.964789
O7	H11	0.975159
O7	H8	0.962369
O9	H12	0.962286
O9	H10	0.986727
O13	H14	0.962900
O15	H16	0.962676
O17	H18	0.978578

Solvation input


CPCM Dielectric	-0.05870055Eh
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	-457.71045009	Eh
Nuclear Repulsion	284.01476780	Eh
Electronic Energy	-741.72521789	Eh
One Electron Energy	-1196.29159208	Eh
Two Electron Energy	454.56637420	Eh
Potential Energy	-912.59599292	Eh
Kinetic Energy	454.88554283	Eh
Virial Ratio	2.00621015

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18097	0.18173	0.36270
y	-0.82214	-0.13748	-0.95962
z	-1.40294	0.03475	-1.36819
μ [Debye]			4.34666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71045009	Eh
Dispersion correction	-0.00537653	Eh
Final Single Point Energy	-457.67215394	Eh
CPCM Dielectric	-0.05870055	Eh
Nuclear Repulsion	284.0147678	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF61_orca
O	-1.117856	-1.192360	-0.629924
H	-0.868642	-1.362639	0.312944
H	-1.338614	-2.048510	-1.008147
H	1.275262	1.420827	-0.547005
H	0.544951	-1.203532	1.836454
H	-0.467783	1.449175	-1.836336
O	-2.920305	0.935988	-0.979443
H	-3.133554	0.868609	-1.913348
O	2.121635	-0.611028	1.576639
H	2.017788	0.241578	1.091845
H	-2.354023	0.161689	-0.816412
H	2.483797	-1.215754	0.921741
O	-0.377751	-1.547695	1.908097
H	-0.856470	-0.867374	2.390373
O	1.835884	1.702232	0.212495
H	2.705028	1.850580	-0.172553
O	0.283795	0.846715	-1.841038
H	-0.095756	0.026492	-1.469885

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	0.990001
O1	H3	0.961655
H4	O15	0.985051
H5	O13	0.987401
H6	O17	0.963250
O7	H11	0.973033
O7	H8	0.960309
O9	H12	0.962157
O9	H10	0.986279
O13	H14	0.961561
O15	H16	0.962123
O17	H18	0.977026

Solvation input


CPCM Dielectric	-0.05881253Eh
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	-457.71041197	Eh
Nuclear Repulsion	283.88838471	Eh
Electronic Energy	-741.59879668	Eh
One Electron Energy	-1196.02560263	Eh
Two Electron Energy	454.42680595	Eh
Potential Energy	-912.60946811	Eh
Kinetic Energy	454.89905614	Eh
Virial Ratio	2.00618018

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21740	0.18517	0.40256
y	-0.78788	-0.14018	-0.92806
z	-1.41833	0.03500	-1.38333
μ [Debye]			4.35602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71041197	Eh
Dispersion correction	-0.00536784	Eh
Final Single Point Energy	-457.67226432	Eh
CPCM Dielectric	-0.05881253	Eh
Nuclear Repulsion	283.88838471	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF61_orca
O	-1.143848	-1.175130	-0.624301
H	-0.875526	-1.359795	0.310966
H	-1.318231	-2.030634	-1.029841
H	1.279746	1.399300	-0.546378
H	0.558864	-1.207121	1.827223
H	-0.424065	1.452086	-1.890536
O	-2.988662	0.920754	-0.972317
H	-3.141471	0.900879	-1.922799
O	2.139920	-0.609649	1.597990
H	2.032610	0.239219	1.108192
H	-2.399953	0.165027	-0.813006
H	2.519812	-1.209317	0.948265
O	-0.364153	-1.548690	1.896761
H	-0.835955	-0.871416	2.388124
O	1.830841	1.690496	0.216013
H	2.699447	1.861363	-0.160228
O	0.297441	0.813211	-1.844932
H	-0.129444	0.024383	-1.452735

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	0.990365
O1	H3	0.962683
H4	O15	0.984754
H5	O13	0.986643
H6	O17	0.964786
O7	H11	0.971124
O7	H8	0.962892
O9	H12	0.962321
O9	H10	0.985898
O13	H14	0.960591
O15	H16	0.961888
O17	H18	0.978927

Solvation input


CPCM Dielectric	-0.05980687Eh
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	-457.71033436	Eh
Nuclear Repulsion	283.18000750	Eh
Electronic Energy	-740.89034186	Eh
One Electron Energy	-1194.61806386	Eh
Two Electron Energy	453.72772201	Eh
Potential Energy	-912.60335717	Eh
Kinetic Energy	454.89302281	Eh
Virial Ratio	2.00619335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35188	0.19453	0.54641
y	-0.68088	-0.14868	-0.82956
z	-1.47426	0.03989	-1.43437
μ [Debye]			4.43482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71033436	Eh
Dispersion correction	-0.00533827	Eh
Final Single Point Energy	-457.67250101	Eh
CPCM Dielectric	-0.05980687	Eh
Nuclear Repulsion	283.1800075	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF61_orca
O	-1.185532	-1.135328	-0.618029
H	-0.891010	-1.334213	0.307742
H	-1.283266	-1.990973	-1.061239
H	1.289437	1.357789	-0.546910
H	0.588795	-1.218243	1.814114
H	-0.343052	1.452387	-1.984073
O	-3.110733	0.899866	-0.966888
H	-3.175111	0.947230	-1.935161
O	2.175346	-0.607516	1.637282
H	2.056281	0.233220	1.135794
H	-2.488604	0.170399	-0.812099
H	2.590060	-1.200894	1.001155
O	-0.337401	-1.553554	1.872056
H	-0.800045	-0.885700	2.387377
O	1.818810	1.668576	0.223503
H	2.687438	1.878873	-0.135814
O	0.325484	0.755086	-1.854545
H	-0.179547	0.017899	-1.427892

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	0.991640
O1	H3	0.968564
H4	O15	0.985069
H5	O13	0.986727
H6	O17	0.974652
O7	H11	0.971147
O7	H8	0.971566
O9	H12	0.963713
O9	H10	0.986156
O13	H14	0.962094
O15	H16	0.963249
O17	H18	0.990219

Solvation input


CPCM Dielectric	-0.06142771Eh
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	-457.70989365	Eh
Nuclear Repulsion	281.75570108	Eh
Electronic Energy	-739.46559473	Eh
One Electron Energy	-1191.84040697	Eh
Two Electron Energy	452.37481224	Eh
Potential Energy	-912.53993798	Eh
Kinetic Energy	454.83004432	Eh
Virial Ratio	2.00633170

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56553	0.19863	0.76416
y	-0.52146	-0.16708	-0.68854
z	-1.53467	0.05578	-1.47889
μ [Debye]			4.57886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.70989365	Eh
Dispersion correction	-0.00528321	Eh
Final Single Point Energy	-457.67230086	Eh
CPCM Dielectric	-0.06142771	Eh
Nuclear Repulsion	281.75570108	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF61_orca
O	-1.161808	-1.148095	-0.624302
H	-0.879169	-1.336846	0.306517
H	-1.305789	-2.002128	-1.043588
H	1.285437	1.374546	-0.547674
H	0.576735	-1.212754	1.821424
H	-0.383933	1.445518	-1.929167
O	-3.046028	0.919710	-0.978195
H	-3.183619	0.912878	-1.924838
O	2.161468	-0.608943	1.622088
H	2.046937	0.235006	1.124538
H	-2.450208	0.170360	-0.816080
H	2.562046	-1.206587	0.982254
O	-0.348648	-1.551883	1.880379
H	-0.818358	-0.882424	2.388366
O	1.822401	1.676552	0.220632
H	2.691496	1.868645	-0.145427
O	0.312540	0.784800	-1.853074
H	-0.144134	0.016578	-1.447444

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	0.990927
O1	H3	0.962239
H4	O15	0.984801
H5	O13	0.987329
H6	O17	0.963023
O7	H11	0.970983
O7	H8	0.956614
O9	H12	0.962823
O9	H10	0.986369
O13	H14	0.962732
O15	H16	0.962406
O17	H18	0.981454

Solvation input


CPCM Dielectric	-0.06012590Eh
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	-457.71025766	Eh
Nuclear Repulsion	282.57473362	Eh
Electronic Energy	-740.28499128	Eh
One Electron Energy	-1193.42710951	Eh
Two Electron Energy	453.14211823	Eh
Potential Energy	-912.61043726	Eh
Kinetic Energy	454.90017959	Eh
Virial Ratio	2.00617735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43082	0.19392	0.62474
y	-0.63383	-0.15930	-0.79313
z	-1.47010	0.04479	-1.42531
μ [Debye]			4.43968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71025766	Eh
Dispersion correction	-0.00531004	Eh
Final Single Point Energy	-457.67263043	Eh
CPCM Dielectric	-0.0601259	Eh
Nuclear Repulsion	282.57473362	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF61_orca
O	-1.161707	-1.141918	-0.624957
H	-0.876120	-1.328442	0.305389
H	-1.306880	-1.995633	-1.040758
H	1.284479	1.372153	-0.547542
H	0.581031	-1.214333	1.822784
H	-0.386818	1.439862	-1.928025
O	-3.068607	0.908675	-0.973185
H	-3.171600	0.925578	-1.932528
O	2.164387	-0.608531	1.625261
H	2.047124	0.233036	1.124241
H	-2.457120	0.168115	-0.819712
H	2.568179	-1.208230	0.989933
O	-0.345923	-1.550584	1.877221
H	-0.815179	-0.884118	2.389348
O	1.821446	1.673306	0.220986
H	2.689278	1.865298	-0.146507
O	0.311744	0.785629	-1.853183
H	-0.140354	0.015058	-1.452372

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	0.990906
O1	H3	0.960622
H4	O15	0.984714
H5	O13	0.987559
H6	O17	0.960006
O7	H11	0.972574
O7	H8	0.965004
O9	H12	0.962460
O9	H10	0.986411
O13	H14	0.962628
O15	H16	0.961792
O17	H18	0.979194

Solvation input


CPCM Dielectric	-0.06050561Eh
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	-457.71025886	Eh
Nuclear Repulsion	282.49223227	Eh
Electronic Energy	-740.20249113	Eh
One Electron Energy	-1193.25151538	Eh
Two Electron Energy	453.04902425	Eh
Potential Energy	-912.61185377	Eh
Kinetic Energy	454.90159492	Eh
Virial Ratio	2.00617422

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47723	0.19986	0.67708
y	-0.61995	-0.15564	-0.77559
z	-1.48163	0.04736	-1.43427
μ [Debye]			4.48763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71025886	Eh
Dispersion correction	-0.00530923	Eh
Final Single Point Energy	-457.67263357	Eh
CPCM Dielectric	-0.06050561	Eh
Nuclear Repulsion	282.49223227	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF61_orca
O	-1.172881	-1.132746	-0.622386
H	-0.875593	-1.323205	0.304233
H	-1.300380	-1.987574	-1.045758
H	1.283763	1.365536	-0.545145
H	0.587616	-1.215040	1.820815
H	-0.371366	1.441792	-1.950410
O	-3.079181	0.912809	-0.978372
H	-3.188864	0.925034	-1.932142
O	2.171538	-0.608906	1.632622
H	2.052695	0.230905	1.128967
H	-2.473868	0.169569	-0.820442
H	2.582576	-1.208485	1.001736
O	-0.339514	-1.551552	1.871783
H	-0.808948	-0.889451	2.389514
O	1.818476	1.668208	0.224359
H	2.685154	1.866672	-0.142620
O	0.318006	0.775804	-1.853352
H	-0.151873	0.015540	-1.447026

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	0.991604
O1	H3	0.962409
H4	O15	0.984716
H5	O13	0.987628
H6	O17	0.963428
O7	H11	0.971469
O7	H8	0.960134
O9	H12	0.962530
O9	H10	0.986445
O13	H14	0.962700
O15	H16	0.961869
O17	H18	0.981778

Solvation input


CPCM Dielectric	-0.06049223Eh
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	-457.71030372	Eh
Nuclear Repulsion	282.35636733	Eh
Electronic Energy	-740.06667105	Eh
One Electron Energy	-1193.00244918	Eh
Two Electron Energy	452.93577813	Eh
Potential Energy	-912.60959958	Eh
Kinetic Energy	454.89929587	Eh
Virial Ratio	2.00617941

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48945	0.19857	0.68801
y	-0.61257	-0.16011	-0.77268
z	-1.48792	0.04906	-1.43886
μ [Debye]			4.50459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71030372	Eh
Dispersion correction	-0.00530026	Eh
Final Single Point Energy	-457.67269361	Eh
CPCM Dielectric	-0.06049223	Eh
Nuclear Repulsion	282.35636733	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF61_orca
O	-1.177052	-1.124986	-0.621753
H	-0.880508	-1.312126	0.305313
H	-1.300458	-1.980115	-1.044419
H	1.281195	1.360253	-0.544390
H	0.594622	-1.214814	1.818548
H	-0.364845	1.442680	-1.960784
O	-3.095286	0.909066	-0.981769
H	-3.190420	0.927659	-1.937779
O	2.177991	-0.609583	1.639030
H	2.058902	0.228247	1.132045
H	-2.485435	0.169205	-0.822258
H	2.594902	-1.210737	1.013746
O	-0.332621	-1.551756	1.865589
H	-0.802808	-0.895953	2.390713
O	1.814923	1.661878	0.226528
H	2.680657	1.864946	-0.141003
O	0.319783	0.773031	-1.856280
H	-0.156191	0.018003	-1.444721

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	0.991167
O1	H3	0.961832
H4	O15	0.984966
H5	O13	0.987685
H6	O17	0.963362
O7	H11	0.971986
O7	H8	0.960912
O9	H12	0.962383
O9	H10	0.986496
O13	H14	0.962761
O15	H16	0.962191
O17	H18	0.982853

Solvation input


CPCM Dielectric	-0.06058686Eh
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	-457.71031225	Eh
Nuclear Repulsion	282.25532083	Eh
Electronic Energy	-739.96563309	Eh
One Electron Energy	-1192.80084016	Eh
Two Electron Energy	452.83520708	Eh
Potential Energy	-912.60521285	Eh
Kinetic Energy	454.89490060	Eh
Virial Ratio	2.00618915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51118	0.20150	0.71268
y	-0.59768	-0.16109	-0.75877
z	-1.47967	0.05034	-1.42933
μ [Debye]			4.49448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71031225	Eh
Dispersion correction	-0.0052956	Eh
Final Single Point Energy	-457.67270626	Eh
CPCM Dielectric	-0.06058686	Eh
Nuclear Repulsion	282.25532083	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF61_orca
O	-1.177052	-1.124986	-0.621753
H	-0.880508	-1.312126	0.305313
H	-1.300458	-1.980115	-1.044419
H	1.281195	1.360253	-0.544390
H	0.594622	-1.214814	1.818548
H	-0.364845	1.442680	-1.960784
O	-3.095286	0.909066	-0.981769
H	-3.190420	0.927659	-1.937779
O	2.177991	-0.609583	1.639030
H	2.058902	0.228247	1.132045
H	-2.485435	0.169205	-0.822258
H	2.594902	-1.210737	1.013746
O	-0.332621	-1.551756	1.865589
H	-0.802808	-0.895953	2.390713
O	1.814923	1.661878	0.226528
H	2.680657	1.864946	-0.141003
O	0.319783	0.773031	-1.856280
H	-0.156191	0.018003	-1.444721

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	0.991167
O1	H3	0.961832
H4	O15	0.984966
H5	O13	0.987685
H6	O17	0.963362
O7	H11	0.971986
O7	H8	0.960912
O9	H12	0.962383
O9	H10	0.986496
O13	H14	0.962761
O15	H16	0.962191
O17	H18	0.982853

Solvation input


CPCM Dielectric	-0.06058865Eh
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	-457.71034060	Eh
Nuclear Repulsion	282.25532083	Eh
Electronic Energy	-739.96566143	Eh
One Electron Energy	-1192.80254370	Eh
Two Electron Energy	452.83688227	Eh
Potential Energy	-912.60707558	Eh
Kinetic Energy	454.89673498	Eh
Virial Ratio	2.00618515

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51118	0.20133	0.71252
y	-0.59768	-0.16116	-0.75884
z	-1.47967	0.05047	-1.42919
μ [Debye]			4.49411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7103406	Eh
Dispersion correction	-0.0052956	Eh
Final Single Point Energy	-457.67273461	Eh
CPCM Dielectric	-0.06058865	Eh
Nuclear Repulsion	282.25532083	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