/6H2O/6Agua-solo/water CONF43

Title:	/6H2O/6Agua-solo/water CONF43_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498777
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF43_orca
O	-0.753664	-1.714697	1.162383
H	-0.193103	-0.948094	1.421152
H	-0.141210	-2.463621	1.174004
H	-1.356860	0.505381	-1.510985
H	-1.165940	-1.674150	-2.009273
H	0.570630	1.171596	1.161594
O	-0.027187	2.524017	0.339112
H	-0.659021	2.148776	-0.318721
O	2.371696	-1.290640	-0.290578
H	1.646588	-1.351865	-0.930595
H	0.734326	2.797342	-0.180181
H	2.005557	-0.720887	0.406592
O	-0.613474	-1.062977	-1.510541
H	-0.717657	-1.335811	-0.570776
O	-1.741120	1.409606	-1.445729
H	-2.548279	1.298458	-0.935349
O	0.931703	0.360146	1.600606
H	1.128255	0.611084	2.507810

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	0.967534
O1	H2	0.984312
H4	O15	0.984651
H5	O13	0.963060
H6	O17	0.990735
O7	H11	0.961392
O7	H8	0.986288
O9	H12	0.971968
O9	H10	0.969098
O13	H14	0.984099
O15	H16	0.961430
O17	H18	0.961572

Solvation input


CPCM Dielectric	-0.05782822Eh
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	-457.71194876	Eh
Nuclear Repulsion	291.25987756	Eh
Electronic Energy	-748.97182631	Eh
One Electron Energy	-1210.70001054	Eh
Two Electron Energy	461.72818423	Eh
Potential Energy	-912.55657861	Eh
Kinetic Energy	454.84462985	Eh
Virial Ratio	2.00630395

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85951	-0.21613	-1.07565
y	-0.34352	0.14124	-0.20228
z	0.42015	0.06713	0.48728
μ [Debye]			3.04525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71194876	Eh
Dispersion correction	-0.00569789	Eh
Final Single Point Energy	-457.67337057	Eh
CPCM Dielectric	-0.05782822	Eh
Nuclear Repulsion	291.25987756	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF43_orca
O	-0.755040	-1.710249	1.152122
H	-0.191116	-0.951097	1.422219
H	-0.152949	-2.462073	1.173504
H	-1.355372	0.503988	-1.510453
H	-1.163257	-1.680371	-2.011737
H	0.581743	1.176948	1.166111
O	-0.023712	2.519982	0.342427
H	-0.657231	2.146609	-0.314259
O	2.370306	-1.279708	-0.297182
H	1.637206	-1.361719	-0.917036
H	0.729145	2.809061	-0.182671
H	2.006652	-0.713977	0.401021
O	-0.618149	-1.064544	-1.511878
H	-0.717300	-1.341698	-0.573906
O	-1.735907	1.408592	-1.441075
H	-2.549424	1.292755	-0.940721
O	0.932916	0.361509	1.603257
H	1.132751	0.609659	2.510801

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	0.963437
O1	H2	0.983501
H4	O15	0.983834
H5	O13	0.962416
H6	O17	0.989626
O7	H11	0.962335
O7	H8	0.985896
O9	H12	0.969424
O9	H10	0.963525
O13	H14	0.983075
O15	H16	0.962072
O17	H18	0.961846

Solvation input


CPCM Dielectric	-0.05759745Eh
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	-457.71205719	Eh
Nuclear Repulsion	291.52835919	Eh
Electronic Energy	-749.24041638	Eh
One Electron Energy	-1211.24695124	Eh
Two Electron Energy	462.00653486	Eh
Potential Energy	-912.58184683	Eh
Kinetic Energy	454.86978964	Eh
Virial Ratio	2.00624853

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86564	-0.21988	-1.08552
y	-0.36880	0.13624	-0.23256
z	0.43909	0.06859	0.50768
μ [Debye]			3.10284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71205719	Eh
Dispersion correction	-0.00569794	Eh
Final Single Point Energy	-457.67349111	Eh
CPCM Dielectric	-0.05759745	Eh
Nuclear Repulsion	291.52835919	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF43_orca
O	-0.757474	-1.707496	1.144091
H	-0.193254	-0.949586	1.415043
H	-0.160011	-2.460970	1.172838
H	-1.351096	0.500863	-1.510181
H	-1.161959	-1.689227	-2.012816
H	0.583970	1.178086	1.171661
O	-0.019584	2.518510	0.346881
H	-0.654181	2.143152	-0.307864
O	2.365258	-1.276626	-0.300647
H	1.627542	-1.364405	-0.910838
H	0.725189	2.820102	-0.183533
H	2.010700	-0.702771	0.394167
O	-0.620360	-1.070325	-1.513428
H	-0.723044	-1.341962	-0.574055
O	-1.728991	1.406230	-1.437055
H	-2.547916	1.286161	-0.945889
O	0.937926	0.363263	1.607294
H	1.138572	0.610671	2.514897

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	0.962035
O1	H2	0.982948
H4	O15	0.983789
H5	O13	0.962163
H6	O17	0.989443
O7	H11	0.962800
O7	H8	0.986052
O9	H12	0.968394
O9	H10	0.961386
O13	H14	0.983236
O15	H16	0.962444
O17	H18	0.961880

Solvation input


CPCM Dielectric	-0.05739122Eh
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	-457.71212820	Eh
Nuclear Repulsion	291.65890609	Eh
Electronic Energy	-749.37103428	Eh
One Electron Energy	-1211.51762583	Eh
Two Electron Energy	462.14659155	Eh
Potential Energy	-912.59257280	Eh
Kinetic Energy	454.88044460	Eh
Virial Ratio	2.00622512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88150	-0.22310	-1.10460
y	-0.36374	0.13232	-0.23142
z	0.44045	0.07046	0.51090
μ [Debye]			3.14888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7121282	Eh
Dispersion correction	-0.00569996	Eh
Final Single Point Energy	-457.67353761	Eh
CPCM Dielectric	-0.05739122	Eh
Nuclear Repulsion	291.65890609	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF43_orca
O	-0.763691	-1.698989	1.132171
H	-0.195486	-0.946989	1.408766
H	-0.176593	-2.459845	1.172085
H	-1.344077	0.495214	-1.510561
H	-1.160349	-1.703109	-2.016409
H	0.595762	1.183921	1.178315
O	-0.016683	2.517669	0.354523
H	-0.649676	2.137242	-0.299237
O	2.363163	-1.258277	-0.315208
H	1.606721	-1.374791	-0.899097
H	0.718160	2.836706	-0.180209
H	2.014372	-0.693149	0.388847
O	-0.623716	-1.079906	-1.517242
H	-0.726330	-1.348592	-0.576171
O	-1.718573	1.401689	-1.431920
H	-2.544146	1.276478	-0.952729
O	0.944664	0.366504	1.613551
H	1.147825	0.611906	2.521144

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	0.961862
O1	H2	0.982276
H4	O15	0.983935
H5	O13	0.962042
H6	O17	0.989613
O7	H11	0.963181
O7	H8	0.986310
O9	H12	0.967842
O9	H10	0.962656
O13	H14	0.984041
O15	H16	0.962742
O17	H18	0.961884

Solvation input


CPCM Dielectric	-0.05746629Eh
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	-457.71222658	Eh
Nuclear Repulsion	291.76995542	Eh
Electronic Energy	-749.48218200	Eh
One Electron Energy	-1211.76479849	Eh
Two Electron Energy	462.28261649	Eh
Potential Energy	-912.59385752	Eh
Kinetic Energy	454.88163094	Eh
Virial Ratio	2.00622271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90240	-0.22940	-1.13180
y	-0.40152	0.12502	-0.27650
z	0.46861	0.07596	0.54457
μ [Debye]			3.26893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71222658	Eh
Dispersion correction	-0.00569987	Eh
Final Single Point Energy	-457.67357878	Eh
CPCM Dielectric	-0.05746629	Eh
Nuclear Repulsion	291.76995542	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF43_orca
O	-0.766808	-1.693665	1.130318
H	-0.194973	-0.945428	1.409533
H	-0.184859	-2.459365	1.173071
H	-1.340258	0.491308	-1.511372
H	-1.159532	-1.708526	-2.017733
H	0.599345	1.185847	1.179895
O	-0.018369	2.518851	0.358013
H	-0.648580	2.135772	-0.297042
O	2.357199	-1.259772	-0.317887
H	1.601426	-1.368986	-0.902226
H	0.715974	2.840472	-0.174529
H	2.015082	-0.687173	0.384288
O	-0.622520	-1.085354	-1.518785
H	-0.726952	-1.351981	-0.576690
O	-1.714053	1.398118	-1.431734
H	-2.539892	1.273530	-0.953672
O	0.947693	0.367734	1.614781
H	1.151459	0.612305	2.522424

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	0.962699
O1	H2	0.982250
H4	O15	0.984058
H5	O13	0.962120
H6	O17	0.989839
O7	H11	0.962445
O7	H8	0.986414
O9	H12	0.968485
O9	H10	0.961547
O13	H14	0.984652
O15	H16	0.962328
O17	H18	0.961848

Solvation input


CPCM Dielectric	-0.05735106Eh
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	-457.71226386	Eh
Nuclear Repulsion	291.82986158	Eh
Electronic Energy	-749.54212545	Eh
One Electron Energy	-1211.89193890	Eh
Two Electron Energy	462.34981345	Eh
Potential Energy	-912.59418309	Eh
Kinetic Energy	454.88191923	Eh
Virial Ratio	2.00622215

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89732	-0.22987	-1.12720
y	-0.39458	0.12479	-0.26979
z	0.47156	0.07715	0.54871
μ [Debye]			3.25949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71226386	Eh
Dispersion correction	-0.00570098	Eh
Final Single Point Energy	-457.67357728	Eh
CPCM Dielectric	-0.05735106	Eh
Nuclear Repulsion	291.82986158	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF43_orca
O	-0.772724	-1.687937	1.133440
H	-0.200811	-0.938754	1.409733
H	-0.190355	-2.454240	1.174430
H	-1.331287	0.484849	-1.513162
H	-1.157742	-1.716435	-2.018212
H	0.599220	1.185326	1.181820
O	-0.020517	2.521826	0.363793
H	-0.648612	2.136829	-0.292385
O	2.354625	-1.245187	-0.332777
H	1.592610	-1.365982	-0.908106
H	0.715340	2.841317	-0.165022
H	2.007050	-0.688846	0.381202
O	-0.618651	-1.094986	-1.518951
H	-0.730343	-1.356181	-0.575069
O	-1.704876	1.391896	-1.433298
H	-2.529863	1.270217	-0.954701
O	0.951752	0.367935	1.615265
H	1.156622	0.612051	2.522719

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	0.963356
O1	H2	0.982190
H4	O15	0.984216
H5	O13	0.962330
H6	O17	0.990092
O7	H11	0.960836
O7	H8	0.986557
O9	H12	0.969582
O9	H10	0.962425
O13	H14	0.985703
O15	H16	0.961491
O17	H18	0.961788

Solvation input


CPCM Dielectric	-0.05763799Eh
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	-457.71235286	Eh
Nuclear Repulsion	291.88108241	Eh
Electronic Energy	-749.59343528	Eh
One Electron Energy	-1211.98354185	Eh
Two Electron Energy	462.39010657	Eh
Potential Energy	-912.58865308	Eh
Kinetic Energy	454.87630021	Eh
Virial Ratio	2.00623478

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91342	-0.23299	-1.14641
y	-0.41363	0.12190	-0.29173
z	0.48968	0.08017	0.56985
μ [Debye]			3.33751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71235286	Eh
Dispersion correction	-0.00570549	Eh
Final Single Point Energy	-457.67359283	Eh
CPCM Dielectric	-0.05763799	Eh
Nuclear Repulsion	291.88108241	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF43_orca
O	-0.774631	-1.686898	1.134086
H	-0.203080	-0.937294	1.409909
H	-0.192049	-2.452419	1.176339
H	-1.328781	0.483987	-1.513514
H	-1.156529	-1.718838	-2.017529
H	0.601111	1.185376	1.182793
O	-0.020744	2.520764	0.365887
H	-0.647525	2.135966	-0.291395
O	2.351826	-1.245113	-0.333876
H	1.590611	-1.366159	-0.910530
H	0.714214	2.845679	-0.162642
H	2.005521	-0.683926	0.376194
O	-0.618559	-1.096302	-1.518393
H	-0.728916	-1.358029	-0.574820
O	-1.702130	1.390939	-1.433088
H	-2.528849	1.268645	-0.956789
O	0.951892	0.366998	1.615339
H	1.158074	0.610325	2.522760

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	0.962917
O1	H2	0.982169
H4	O15	0.984083
H5	O13	0.962341
H6	O17	0.989892
O7	H11	0.961809
O7	H8	0.986379
O9	H12	0.969050
O9	H10	0.962616
O13	H14	0.985398
O15	H16	0.961915
O17	H18	0.961838

Solvation input


CPCM Dielectric	-0.05756440Eh
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	-457.71240310	Eh
Nuclear Repulsion	291.94903170	Eh
Electronic Energy	-749.66143479	Eh
One Electron Energy	-1212.12619939	Eh
Two Electron Energy	462.46476460	Eh
Potential Energy	-912.59055648	Eh
Kinetic Energy	454.87815339	Eh
Virial Ratio	2.00623079

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90853	-0.23311	-1.14164
y	-0.40574	0.12287	-0.28288
z	0.48349	0.07963	0.56312
μ [Debye]			3.31455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7124031	Eh
Dispersion correction	-0.00570715	Eh
Final Single Point Energy	-457.67361529	Eh
CPCM Dielectric	-0.0575644	Eh
Nuclear Repulsion	291.9490317	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF43_orca
O	-0.780873	-1.678808	1.135370
H	-0.200941	-0.936555	1.414443
H	-0.207941	-2.450965	1.183658
H	-1.319228	0.477864	-1.515248
H	-1.151768	-1.727798	-2.015117
H	0.600974	1.185413	1.186322
O	-0.023418	2.520654	0.372415
H	-0.642878	2.132219	-0.289259
O	2.342986	-1.236241	-0.347767
H	1.577278	-1.354664	-0.919539
H	0.712860	2.853711	-0.152114
H	2.002225	-0.679078	0.367389
O	-0.612995	-1.104906	-1.517470
H	-0.729974	-1.358885	-0.573145
O	-1.691579	1.384850	-1.434436
H	-2.521248	1.262235	-0.961793
O	0.955129	0.366799	1.614673
H	1.162912	0.607868	2.522421

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	0.982417
O1	H3	0.962709
H4	O15	0.983768
H5	O13	0.962249
H6	O17	0.989464
O7	H11	0.963412
O7	H8	0.986116
O9	H12	0.968502
O9	H10	0.962941
O13	H14	0.984855
O15	H16	0.962692
O17	H18	0.961922

Solvation input


CPCM Dielectric	-0.05763097Eh
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	-457.71254551	Eh
Nuclear Repulsion	292.17927871	Eh
Electronic Energy	-749.89182423	Eh
One Electron Energy	-1212.59631992	Eh
Two Electron Energy	462.70449569	Eh
Potential Energy	-912.59000016	Eh
Kinetic Energy	454.87745464	Eh
Virial Ratio	2.00623265

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91246	-0.23740	-1.14985
y	-0.41063	0.12256	-0.28807
z	0.50145	0.08047	0.58192
μ [Debye]			3.35650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71254551	Eh
Dispersion correction	-0.0057143	Eh
Final Single Point Energy	-457.67361892	Eh
CPCM Dielectric	-0.05763097	Eh
Nuclear Repulsion	292.17927871	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF43_orca
O	-0.780873	-1.678808	1.135370
H	-0.200941	-0.936555	1.414443
H	-0.207941	-2.450965	1.183658
H	-1.319228	0.477864	-1.515248
H	-1.151768	-1.727798	-2.015117
H	0.600974	1.185413	1.186322
O	-0.023418	2.520654	0.372415
H	-0.642878	2.132219	-0.289259
O	2.342986	-1.236241	-0.347767
H	1.577278	-1.354664	-0.919539
H	0.712860	2.853711	-0.152114
H	2.002225	-0.679078	0.367389
O	-0.612995	-1.104906	-1.517470
H	-0.729974	-1.358885	-0.573145
O	-1.691579	1.384850	-1.434436
H	-2.521248	1.262235	-0.961793
O	0.955129	0.366799	1.614673
H	1.162912	0.607868	2.522421

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	0.982417
O1	H3	0.962709
H4	O15	0.983768
H5	O13	0.962249
H6	O17	0.989464
O7	H11	0.963412
O7	H8	0.986116
O9	H12	0.968502
O9	H10	0.962941
O13	H14	0.984855
O15	H16	0.962692
O17	H18	0.961922

Solvation input


CPCM Dielectric	-0.05763271Eh
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	-457.71255058	Eh
Nuclear Repulsion	292.17927871	Eh
Electronic Energy	-749.89182930	Eh
One Electron Energy	-1212.59642093	Eh
Two Electron Energy	462.70459163	Eh
Potential Energy	-912.59037424	Eh
Kinetic Energy	454.87782365	Eh
Virial Ratio	2.00623184

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91246	-0.23740	-1.14986
y	-0.41063	0.12244	-0.28819
z	0.50145	0.08049	0.58195
μ [Debye]			3.35661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71255058	Eh
Dispersion correction	-0.0057143	Eh
Final Single Point Energy	-457.67362399	Eh
CPCM Dielectric	-0.05763271	Eh
Nuclear Repulsion	292.17927871	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