/6H2O/6Agua-solo/water CONF10

Title:	/6H2O/6Agua-solo/water CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498716
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 CONF10_orca
O	-2.113855	-1.231935	-0.619833
H	-1.759622	-0.343732	-0.836430
H	-3.049465	-1.087961	-0.445569
H	-0.255282	1.293234	0.751990
H	-0.130536	-1.994062	1.683672
H	1.863188	0.205140	-1.169333
O	-0.917718	1.193835	-1.047597
H	-1.303281	1.890531	-1.587393
O	2.447858	0.075494	0.470820
H	3.121970	0.756173	0.559618
H	-0.075631	0.933740	-1.493062
H	1.660569	0.440698	0.935225
O	-0.934772	-1.487029	1.833803
H	-1.375341	-1.456462	0.954769
O	0.153155	1.043721	1.597973
H	-0.253645	0.172706	1.793586
O	1.425193	0.315325	-2.044545
H	1.189941	-0.579384	-2.312921

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	0.980459
O1	H3	0.962529
H4	O15	0.971990
H5	O13	0.962506
H6	O17	0.984874
O7	H8	0.961990
O7	H11	0.987522
O9	H12	0.984312
O9	H10	0.962100
O13	H14	0.983736
O15	H16	0.981029
O17	H18	0.963262

Solvation input


CPCM Dielectric	-0.05437729Eh
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	-457.71764284	Eh
Nuclear Repulsion	294.20793676	Eh
Electronic Energy	-751.92557960	Eh
One Electron Energy	-1216.68542543	Eh
Two Electron Energy	464.75984583	Eh
Potential Energy	-912.58517585	Eh
Kinetic Energy	454.86753301	Eh
Virial Ratio	2.00626580

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40524	-0.06426	-0.46950
y	0.34276	0.02287	0.36563
z	-1.28774	-0.21279	-1.50053
μ [Debye]			4.10302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71764284	Eh
Dispersion correction	-0.00578583	Eh
Final Single Point Energy	-457.67584642	Eh
CPCM Dielectric	-0.05437729	Eh
Nuclear Repulsion	294.20793676	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF10_orca
O	-2.117905	-1.232070	-0.617423
H	-1.757902	-0.346824	-0.836653
H	-3.050943	-1.079524	-0.439612
H	-0.255872	1.291869	0.751098
H	-0.134303	-1.998096	1.680393
H	1.863230	0.204838	-1.168203
O	-0.918126	1.192404	-1.048164
H	-1.304090	1.887564	-1.589907
O	2.450422	0.078519	0.469485
H	3.121392	0.761714	0.561255
H	-0.075841	0.931348	-1.493038
H	1.661589	0.439020	0.935465
O	-0.935207	-1.487666	1.834530
H	-1.379057	-1.455883	0.957549
O	0.154487	1.041500	1.595797
H	-0.252383	0.170807	1.791311
O	1.424985	0.317603	-2.042976
H	1.198209	-0.577079	-2.316121

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	0.980472
O1	H3	0.962002
H4	O15	0.971903
H5	O13	0.962156
H6	O17	0.984887
O7	H8	0.962134
O7	H11	0.987678
O9	H12	0.984559
O9	H10	0.961966
O13	H14	0.983417
O15	H16	0.980752
O17	H18	0.962544

Solvation input


CPCM Dielectric	-0.05431120Eh
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	-457.71768154	Eh
Nuclear Repulsion	294.22247417	Eh
Electronic Energy	-751.94015571	Eh
One Electron Energy	-1216.71337344	Eh
Two Electron Energy	464.77321773	Eh
Potential Energy	-912.59116299	Eh
Kinetic Energy	454.87348145	Eh
Virial Ratio	2.00625273

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40227	-0.06324	-0.46551
y	0.34058	0.02268	0.36326
z	-1.28929	-0.21163	-1.50093
μ [Debye]			4.09966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71768154	Eh
Dispersion correction	-0.00578558	Eh
Final Single Point Energy	-457.67587047	Eh
CPCM Dielectric	-0.0543112	Eh
Nuclear Repulsion	294.22247417	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF10_orca
O	-2.128020	-1.229265	-0.613112
H	-1.762944	-0.345652	-0.829898
H	-3.057305	-1.067136	-0.426530
H	-0.254536	1.284929	0.747572
H	-0.142076	-2.005543	1.678771
H	1.867043	0.211885	-1.166718
O	-0.916918	1.187578	-1.051592
H	-1.304172	1.880139	-1.596031
O	2.453694	0.084344	0.468723
H	3.123558	0.768405	0.561272
H	-0.073090	0.926797	-1.494767
H	1.663628	0.446831	0.931850
O	-0.939986	-1.491865	1.835595
H	-1.383646	-1.458435	0.959196
O	0.155164	1.034789	1.592584
H	-0.250126	0.163317	1.786520
O	1.428065	0.322761	-2.041778
H	1.214255	-0.573813	-2.316832

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	0.980331
O1	H3	0.961597
H4	O15	0.971838
H5	O13	0.961831
H6	O17	0.985254
O7	H8	0.962299
O7	H11	0.988158
O9	H12	0.984930
O9	H10	0.961885
O13	H14	0.982867
O15	H16	0.980477
O17	H18	0.961881

Solvation input


CPCM Dielectric	-0.05434268Eh
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	-457.71774620	Eh
Nuclear Repulsion	294.19965171	Eh
Electronic Energy	-751.91739791	Eh
One Electron Energy	-1216.66073473	Eh
Two Electron Energy	464.74333681	Eh
Potential Energy	-912.59571813	Eh
Kinetic Energy	454.87797193	Eh
Virial Ratio	2.00624294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38572	-0.06099	-0.44671
y	0.34546	0.02222	0.36768
z	-1.28719	-0.20973	-1.49693
μ [Debye]			4.07919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7177462	Eh
Dispersion correction	-0.00578366	Eh
Final Single Point Energy	-457.67589151	Eh
CPCM Dielectric	-0.05434268	Eh
Nuclear Repulsion	294.19965171	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF10_orca
O	-2.145243	-1.223946	-0.601408
H	-1.771007	-0.345900	-0.826255
H	-3.071030	-1.046957	-0.409165
H	-0.253637	1.274578	0.741471
H	-0.152456	-2.017739	1.674994
H	1.876085	0.223232	-1.165945
O	-0.914147	1.177864	-1.057899
H	-1.302754	1.868598	-1.603644
O	2.462246	0.095436	0.465014
H	3.124060	0.786893	0.562671
H	-0.068487	0.918315	-1.499838
H	1.668079	0.445482	0.932164
O	-0.945213	-1.498210	1.839835
H	-1.395771	-1.462517	0.967136
O	0.158776	1.024074	1.585100
H	-0.248978	0.154302	1.782025
O	1.436765	0.332624	-2.041555
H	1.235130	-0.566023	-2.319813

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	0.980599
O1	H3	0.961958
H4	O15	0.971878
H5	O13	0.962053
H6	O17	0.985729
O7	H8	0.962272
O7	H11	0.988846
O9	H12	0.985628
O9	H10	0.962106
O13	H14	0.982792
O15	H16	0.980585
O17	H18	0.962107

Solvation input


CPCM Dielectric	-0.05423717Eh
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	-457.71784698	Eh
Nuclear Repulsion	294.07581945	Eh
Electronic Energy	-751.79366643	Eh
One Electron Energy	-1216.42196135	Eh
Two Electron Energy	464.62829492	Eh
Potential Energy	-912.59404169	Eh
Kinetic Energy	454.87619471	Eh
Virial Ratio	2.00624709

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38882	-0.05881	-0.44763
y	0.34674	0.02308	0.36982
z	-1.28381	-0.20676	-1.49057
μ [Debye]			4.06603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71784698	Eh
Dispersion correction	-0.00577639	Eh
Final Single Point Energy	-457.6759266	Eh
CPCM Dielectric	-0.05423717	Eh
Nuclear Repulsion	294.07581945	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF10_orca
O	-2.287736	-1.184096	-0.511432
H	-1.829261	-0.354729	-0.799936
H	-3.181979	-0.879039	-0.264698
H	-0.246436	1.190720	0.694358
H	-0.236324	-2.116874	1.645434
H	1.947453	0.312794	-1.158884
O	-0.894448	1.098845	-1.107284
H	-1.292835	1.775395	-1.663601
O	2.528958	0.183485	0.439766
H	3.130207	0.930596	0.572758
H	-0.031989	0.852869	-1.536115
H	1.701062	0.445438	0.927466
O	-0.986894	-1.548321	1.870867
H	-1.490709	-1.490711	1.026449
O	0.183974	0.940529	1.529748
H	-0.234984	0.079691	1.747066
O	1.504715	0.409631	-2.038448
H	1.408302	-0.505809	-2.348134

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	0.976529
O1	H2	0.990598
H4	O15	0.972484
H5	O13	0.968209
H6	O17	0.989458
O7	H8	0.962248
O7	H11	0.994100
O9	H12	0.995933
O9	H10	0.968175
O13	H14	0.984982
O15	H16	0.981731
O17	H18	0.971201

Solvation input


CPCM Dielectric	-0.05386327Eh
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	-457.71785257	Eh
Nuclear Repulsion	292.59782914	Eh
Electronic Energy	-750.31568171	Eh
One Electron Energy	-1213.57740451	Eh
Two Electron Energy	463.26172280	Eh
Potential Energy	-912.49334221	Eh
Kinetic Energy	454.77548964	Eh
Virial Ratio	2.00646992

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37842	-0.04352	-0.42194
y	0.36640	0.03089	0.39729
z	-1.26874	-0.18269	-1.45143
μ [Debye]			3.97247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71785257	Eh
Dispersion correction	-0.00571526	Eh
Final Single Point Energy	-457.67542543	Eh
CPCM Dielectric	-0.05386327	Eh
Nuclear Repulsion	292.59782914	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF10_orca
O	-2.212468	-1.203459	-0.557325
H	-1.801572	-0.347890	-0.812385
H	-3.124344	-0.972298	-0.344845
H	-0.250487	1.233588	0.719344
H	-0.192364	-2.064634	1.661391
H	1.910877	0.264029	-1.162862
O	-0.904374	1.138973	-1.082069
H	-1.296642	1.824579	-1.631251
O	2.494132	0.137938	0.454165
H	3.127622	0.854976	0.566469
H	-0.049971	0.887945	-1.516934
H	1.683954	0.447701	0.928516
O	-0.965007	-1.522408	1.855289
H	-1.442090	-1.473904	0.996545
O	0.170247	0.984174	1.559502
H	-0.241493	0.118059	1.766765
O	1.471710	0.368745	-2.040964
H	1.314048	-0.535861	-2.334232

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	0.982797
O1	H3	0.964417
H4	O15	0.972157
H5	O13	0.963630
H6	O17	0.987368
O7	H8	0.962045
O7	H11	0.991023
O9	H12	0.988610
O9	H10	0.963361
O13	H14	0.983566
O15	H16	0.981144
O17	H18	0.963937

Solvation input


CPCM Dielectric	-0.05400438Eh
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	-457.71810305	Eh
Nuclear Repulsion	293.46449439	Eh
Electronic Energy	-751.18259744	Eh
One Electron Energy	-1215.23128094	Eh
Two Electron Energy	464.04868350	Eh
Potential Energy	-912.56964549	Eh
Kinetic Energy	454.85154243	Eh
Virial Ratio	2.00630219

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39200	-0.05249	-0.44449
y	0.35655	0.02678	0.38333
z	-1.28240	-0.19671	-1.47911
μ [Debye]			4.04479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71810305	Eh
Dispersion correction	-0.00574689	Eh
Final Single Point Energy	-457.67597087	Eh
CPCM Dielectric	-0.05400438	Eh
Nuclear Repulsion	293.46449439	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF10_orca
O	-2.220296	-1.200554	-0.550629
H	-1.805210	-0.349189	-0.811228
H	-3.130848	-0.965854	-0.341800
H	-0.249839	1.226980	0.717453
H	-0.198357	-2.070045	1.661832
H	1.915908	0.266767	-1.164138
O	-0.903053	1.132000	-1.085474
H	-1.294307	1.821247	-1.630727
O	2.498499	0.144453	0.453890
H	3.127875	0.864537	0.565343
H	-0.046419	0.886780	-1.518683
H	1.686489	0.450103	0.926631
O	-0.967935	-1.524965	1.856926
H	-1.446864	-1.472793	0.999575
O	0.170191	0.979069	1.558360
H	-0.240913	0.113058	1.766984
O	1.478126	0.370923	-2.042936
H	1.318658	-0.532246	-2.336238

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	0.982360
O1	H3	0.963223
H4	O15	0.972116
H5	O13	0.963029
H6	O17	0.987313
O7	H8	0.961999
O7	H11	0.990770
O9	H12	0.988062
O9	H10	0.962838
O13	H14	0.983436
O15	H16	0.981074
O17	H18	0.962897

Solvation input


CPCM Dielectric	-0.05401574Eh
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	-457.71811724	Eh
Nuclear Repulsion	293.37809861	Eh
Electronic Energy	-751.09621585	Eh
One Electron Energy	-1215.05969526	Eh
Two Electron Energy	463.96347941	Eh
Potential Energy	-912.58436358	Eh
Kinetic Energy	454.86624633	Eh
Virial Ratio	2.00626969

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39528	-0.05366	-0.44894
y	0.36415	0.02743	0.39158
z	-1.28622	-0.19704	-1.48326
μ [Debye]			4.06287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71811724	Eh
Dispersion correction	-0.00574226	Eh
Final Single Point Energy	-457.67599885	Eh
CPCM Dielectric	-0.05401574	Eh
Nuclear Repulsion	293.37809861	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF10_orca
O	-2.232424	-1.194954	-0.544382
H	-1.813122	-0.347154	-0.801803
H	-3.141176	-0.960649	-0.336560
H	-0.249600	1.217939	0.717555
H	-0.208687	-2.076363	1.665176
H	1.926433	0.272629	-1.169595
O	-0.899376	1.122978	-1.088356
H	-1.288947	1.817177	-1.628717
O	2.505114	0.156153	0.453073
H	3.130586	0.878074	0.564072
H	-0.045812	0.878616	-1.524723
H	1.691836	0.456421	0.923841
O	-0.975218	-1.528586	1.857572
H	-1.454696	-1.472045	1.001145
O	0.168671	0.971157	1.559524
H	-0.240448	0.104382	1.767990
O	1.488457	0.373439	-2.048069
H	1.329987	-0.528912	-2.342567

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	0.980227
O1	H3	0.961207
H4	O15	0.971990
H5	O13	0.961585
H6	O17	0.986763
O7	H8	0.962116
O7	H11	0.989293
O9	H12	0.986511
O9	H10	0.961616
O13	H14	0.983139
O15	H16	0.980885
O17	H18	0.962330

Solvation input


CPCM Dielectric	-0.05402833Eh
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	-457.71808262	Eh
Nuclear Repulsion	293.18624058	Eh
Electronic Energy	-750.90432320	Eh
One Electron Energy	-1214.67354865	Eh
Two Electron Energy	463.76922545	Eh
Potential Energy	-912.60307908	Eh
Kinetic Energy	454.88499646	Eh
Virial Ratio	2.00622814

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39461	-0.05647	-0.45108
y	0.36602	0.02712	0.39315
z	-1.28426	-0.19859	-1.48285
μ [Debye]			4.06439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71808262	Eh
Dispersion correction	-0.00573136	Eh
Final Single Point Energy	-457.67602671	Eh
CPCM Dielectric	-0.05402833	Eh
Nuclear Repulsion	293.18624058	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF10_orca
O	-2.245004	-1.192704	-0.536958
H	-1.817730	-0.350556	-0.800564
H	-3.151808	-0.950840	-0.328799
H	-0.249528	1.209884	0.716735
H	-0.217942	-2.083786	1.664983
H	1.934402	0.278243	-1.174265
O	-0.897936	1.114332	-1.091757
H	-1.286415	1.810995	-1.629786
O	2.511750	0.166095	0.451892
H	3.133752	0.890708	0.563047
H	-0.038816	0.879640	-1.522201
H	1.696444	0.462334	0.920375
O	-0.980972	-1.531928	1.859778
H	-1.465029	-1.472894	1.005995
O	0.167773	0.964458	1.559494
H	-0.239729	0.096943	1.767831
O	1.497239	0.375949	-2.053162
H	1.341009	-0.526548	-2.347423

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	0.980441
O1	H3	0.961313
H4	O15	0.971914
H5	O13	0.961617
H6	O17	0.986467
O7	H8	0.962149
O7	H11	0.989166
O9	H12	0.985879
O9	H10	0.961408
O13	H14	0.983230
O15	H16	0.980839
O17	H18	0.962028

Solvation input


CPCM Dielectric	-0.05408700Eh
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	-457.71805286	Eh
Nuclear Repulsion	292.91231233	Eh
Electronic Energy	-750.63036519	Eh
One Electron Energy	-1214.12351678	Eh
Two Electron Energy	463.49315159	Eh
Potential Energy	-912.59829901	Eh
Kinetic Energy	454.88024615	Eh
Virial Ratio	2.00623858

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38879	-0.05778	-0.44657
y	0.37600	0.02639	0.40238
z	-1.28404	-0.20013	-1.48417
μ [Debye]			4.07013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71805286	Eh
Dispersion correction	-0.00572057	Eh
Final Single Point Energy	-457.6760445	Eh
CPCM Dielectric	-0.054087	Eh
Nuclear Repulsion	292.91231233	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF10_orca
O	-2.245004	-1.192704	-0.536958
H	-1.817730	-0.350556	-0.800564
H	-3.151808	-0.950840	-0.328799
H	-0.249528	1.209884	0.716735
H	-0.217942	-2.083786	1.664983
H	1.934402	0.278243	-1.174265
O	-0.897936	1.114332	-1.091757
H	-1.286415	1.810995	-1.629786
O	2.511750	0.166095	0.451892
H	3.133752	0.890708	0.563047
H	-0.038816	0.879640	-1.522201
H	1.696444	0.462334	0.920375
O	-0.980972	-1.531928	1.859778
H	-1.465029	-1.472894	1.005995
O	0.167773	0.964458	1.559494
H	-0.239729	0.096943	1.767831
O	1.497239	0.375949	-2.053162
H	1.341009	-0.526548	-2.347423

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	0.980441
O1	H3	0.961313
H4	O15	0.971914
H5	O13	0.961617
H6	O17	0.986467
O7	H8	0.962149
O7	H11	0.989166
O9	H12	0.985879
O9	H10	0.961408
O13	H14	0.983230
O15	H16	0.980839
O17	H18	0.962028

Solvation input


CPCM Dielectric	-0.05408761Eh
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	-457.71805801	Eh
Nuclear Repulsion	292.91231233	Eh
Electronic Energy	-750.63037034	Eh
One Electron Energy	-1214.12369418	Eh
Two Electron Energy	463.49332384	Eh
Potential Energy	-912.59838381	Eh
Kinetic Energy	454.88032580	Eh
Virial Ratio	2.00623841

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38879	-0.05790	-0.44669
y	0.37600	0.02631	0.40231
z	-1.28404	-0.20022	-1.48426
μ [Debye]			4.07038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71805801	Eh
Dispersion correction	-0.00572057	Eh
Final Single Point Energy	-457.67604965	Eh
CPCM Dielectric	-0.05408761	Eh
Nuclear Repulsion	292.91231233	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