/6H2O/6Agua-solo/water CONF26

Title:	/6H2O/6Agua-solo/water CONF26_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498748
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 CONF26_orca
O	-0.985907	-1.372456	1.804161
H	-1.316147	-0.621952	1.253783
H	-1.502385	-2.132513	1.515234
H	0.948734	1.645569	-0.055029
H	0.019782	-0.041078	-1.927087
H	2.097246	-1.495967	1.466571
O	-1.815154	0.684585	0.259523
H	-1.621340	0.334877	-0.631248
O	1.531843	0.236370	-1.005135
H	2.373616	0.223951	-1.477149
H	-1.098439	1.333445	0.409130
H	1.565582	-0.516250	-0.361943
O	-0.891156	-0.154129	-2.268823
H	-1.057816	0.645294	-2.783320
O	0.460336	2.318851	0.459618
H	0.766914	2.205248	1.364661
O	1.480681	-1.748649	0.771653
H	0.586123	-1.631562	1.173958

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	0.963283
O1	H2	0.987538
H4	O15	0.978112
H5	O13	0.979475
H6	O17	0.962762
O7	H11	0.978306
O7	H8	0.976387
O9	H10	0.965160
O9	H12	0.990591
O13	H14	0.965173
O15	H16	0.962288
O17	H18	0.987822

Solvation input


CPCM Dielectric	-0.05718316Eh
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	-457.71816107	Eh
Nuclear Repulsion	296.41431268	Eh
Electronic Energy	-754.13247375	Eh
One Electron Energy	-1221.15694416	Eh
Two Electron Energy	467.02447040	Eh
Potential Energy	-912.57061253	Eh
Kinetic Energy	454.85245145	Eh
Virial Ratio	2.00630031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83168	0.25748	2.08916
y	0.01658	-0.05000	-0.03341
z	-0.07860	-0.05042	-0.12903
μ [Debye]			5.32103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71816107	Eh
Dispersion correction	-0.00586482	Eh
Final Single Point Energy	-457.67641322	Eh
CPCM Dielectric	-0.05718316	Eh
Nuclear Repulsion	296.41431268	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF26_orca
O	-0.983637	-1.372154	1.801230
H	-1.317136	-0.619835	1.255287
H	-1.501452	-2.129999	1.512418
H	0.951821	1.650775	-0.058067
H	0.017736	-0.046376	-1.927236
H	2.093474	-1.496171	1.471401
O	-1.815990	0.685454	0.261124
H	-1.627431	0.340933	-0.633305
O	1.531785	0.237361	-1.008280
H	2.373723	0.228649	-1.474730
H	-1.097108	1.331811	0.406229
H	1.568141	-0.510890	-0.358994
O	-0.894309	-0.156900	-2.264809
H	-1.056131	0.639234	-2.780685
O	0.461217	2.317646	0.462469
H	0.769721	2.195080	1.365174
O	1.482690	-1.746302	0.771209
H	0.585439	-1.634650	1.168535

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	0.962223
O1	H2	0.987552
H4	O15	0.977940
H5	O13	0.978773
H6	O17	0.962233
O7	H11	0.977560
O7	H8	0.976858
O9	H10	0.962554
O9	H12	0.991349
O13	H14	0.962364
O15	H16	0.961807
O17	H18	0.987620

Solvation input


CPCM Dielectric	-0.05699980Eh
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	-457.71825230	Eh
Nuclear Repulsion	296.50041739	Eh
Electronic Energy	-754.21866969	Eh
One Electron Energy	-1221.32624879	Eh
Two Electron Energy	467.10757910	Eh
Potential Energy	-912.59271142	Eh
Kinetic Energy	454.87445912	Eh
Virial Ratio	2.00625182

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.82894	0.25512	2.08406
y	0.01527	-0.04964	-0.03437
z	-0.08312	-0.05047	-0.13358
μ [Debye]			5.30885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7182523	Eh
Dispersion correction	-0.0058663	Eh
Final Single Point Energy	-457.67653452	Eh
CPCM Dielectric	-0.0569998	Eh
Nuclear Repulsion	296.50041739	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF26_orca
O	-0.985168	-1.369375	1.796836
H	-1.320047	-0.618814	1.249156
H	-1.499196	-2.128653	1.506703
H	0.954938	1.648328	-0.053617
H	0.014434	-0.047546	-1.924505
H	2.095238	-1.496182	1.470070
O	-1.820031	0.689673	0.260195
H	-1.624567	0.340128	-0.631206
O	1.534175	0.238630	-1.009246
H	2.376095	0.233101	-1.473090
H	-1.097125	1.330975	0.406250
H	1.567182	-0.515054	-0.365526
O	-0.896750	-0.161727	-2.261535
H	-1.058746	0.632881	-2.777189
O	0.464000	2.315973	0.464828
H	0.770191	2.189192	1.367579
O	1.481457	-1.743945	0.772072
H	0.586520	-1.623878	1.171666

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	0.961720
O1	H2	0.987643
H4	O15	0.977525
H5	O13	0.978204
H6	O17	0.961933
O7	H11	0.977340
O7	H8	0.977233
O9	H10	0.961255
O9	H12	0.991718
O13	H14	0.961012
O15	H16	0.961658
O17	H18	0.987423

Solvation input


CPCM Dielectric	-0.05713279Eh
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	-457.71823500	Eh
Nuclear Repulsion	296.55677635	Eh
Electronic Energy	-754.27501136	Eh
One Electron Energy	-1221.41407455	Eh
Two Electron Energy	467.13906320	Eh
Potential Energy	-912.59776374	Eh
Kinetic Energy	454.87952873	Eh
Virial Ratio	2.00624057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83914	0.25250	2.09164
y	0.00501	-0.05042	-0.04541
z	-0.08325	-0.05310	-0.13635
μ [Debye]			5.32907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.718235	Eh
Dispersion correction	-0.00587092	Eh
Final Single Point Energy	-457.67653821	Eh
CPCM Dielectric	-0.05713279	Eh
Nuclear Repulsion	296.55677635	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF26_orca
O	-0.984488	-1.369065	1.794795
H	-1.319221	-0.616950	1.249094
H	-1.499910	-2.127240	1.503752
H	0.955047	1.647916	-0.053864
H	0.013208	-0.051090	-1.923780
H	2.093592	-1.494618	1.472187
O	-1.820798	0.690459	0.260641
H	-1.626140	0.341744	-0.631346
O	1.534661	0.238720	-1.010543
H	2.377396	0.234637	-1.473611
H	-1.098371	1.332675	0.405612
H	1.570110	-0.511452	-0.363027
O	-0.898771	-0.163955	-2.259057
H	-1.059458	0.630222	-2.776582
O	0.465103	2.314815	0.466590
H	0.772016	2.184851	1.368786
O	1.482666	-1.742179	0.771491
H	0.585986	-1.625761	1.168575

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	0.961871
O1	H2	0.987680
H4	O15	0.977585
H5	O13	0.978190
H6	O17	0.962025
O7	H11	0.977425
O7	H8	0.977310
O9	H10	0.961588
O9	H12	0.991611
O13	H14	0.961441
O15	H16	0.961792
O17	H18	0.987554

Solvation input


CPCM Dielectric	-0.05711107Eh
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	-457.71820320	Eh
Nuclear Repulsion	296.58119613	Eh
Electronic Energy	-754.29939933	Eh
One Electron Energy	-1221.46631074	Eh
Two Electron Energy	467.16691141	Eh
Potential Energy	-912.59481470	Eh
Kinetic Energy	454.87661151	Eh
Virial Ratio	2.00624695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83745	0.25190	2.08934
y	0.00611	-0.05052	-0.04441
z	-0.08493	-0.05402	-0.13895
μ [Debye]			5.32362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7182032	Eh
Dispersion correction	-0.00587191	Eh
Final Single Point Energy	-457.67650118	Eh
CPCM Dielectric	-0.05711107	Eh
Nuclear Repulsion	296.58119613	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF26_orca
O	-0.984967	-1.366337	1.791973
H	-1.321872	-0.614474	1.247236
H	-1.497854	-2.126274	1.499634
H	0.956923	1.647868	-0.054257
H	0.013216	-0.054665	-1.922791
H	2.094387	-1.492778	1.470976
O	-1.822723	0.692899	0.259860
H	-1.631450	0.346539	-0.633887
O	1.536925	0.239924	-1.010638
H	2.381247	0.237287	-1.472704
H	-1.098624	1.333252	0.405975
H	1.572190	-0.510091	-0.363356
O	-0.900225	-0.168931	-2.254105
H	-1.063515	0.623884	-2.774915
O	0.466479	2.311523	0.470611
H	0.774122	2.177319	1.372182
O	1.482630	-1.740360	0.770699
H	0.585791	-1.622808	1.167745

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	0.962299
O1	H2	0.987695
H4	O15	0.977988
H5	O13	0.978366
H6	O17	0.962253
O7	H11	0.977610
O7	H8	0.977412
O9	H10	0.962492
O9	H12	0.991332
O13	H14	0.962529
O15	H16	0.962021
O17	H18	0.987818

Solvation input


CPCM Dielectric	-0.05709840Eh
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	-457.71828360	Eh
Nuclear Repulsion	296.63734467	Eh
Electronic Energy	-754.35562827	Eh
One Electron Energy	-1221.59009096	Eh
Two Electron Energy	467.23446269	Eh
Potential Energy	-912.58769478	Eh
Kinetic Energy	454.86941118	Eh
Virial Ratio	2.00626306

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83812	0.25114	2.08926
y	0.00635	-0.05123	-0.04488
z	-0.09569	-0.05671	-0.15240
μ [Debye]			5.32581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7182836	Eh
Dispersion correction	-0.00587343	Eh
Final Single Point Energy	-457.67655789	Eh
CPCM Dielectric	-0.0570984	Eh
Nuclear Repulsion	296.63734467	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF26_orca
O	-0.984816	-1.362725	1.786405
H	-1.323471	-0.608818	1.245232
H	-1.497237	-2.122228	1.491868
H	0.958815	1.644726	-0.052572
H	0.010010	-0.061539	-1.920104
H	2.093201	-1.489384	1.472769
O	-1.826019	0.698262	0.258697
H	-1.632749	0.346323	-0.632660
O	1.539182	0.241559	-1.013367
H	2.385498	0.242642	-1.472178
H	-1.099382	1.335789	0.405122
H	1.576350	-0.506104	-0.363490
O	-0.904720	-0.175237	-2.247895
H	-1.067270	0.615027	-2.773203
O	0.470160	2.306893	0.476200
H	0.775639	2.164836	1.377431
O	1.484237	-1.736044	0.769654
H	0.585339	-1.620134	1.163152

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	0.962378
O1	H2	0.987892
H4	O15	0.978186
H5	O13	0.978318
H6	O17	0.962314
O7	H11	0.977692
O7	H8	0.977615
O9	H10	0.962683
O9	H12	0.991323
O13	H14	0.962750
O15	H16	0.962141
O17	H18	0.988076

Solvation input


CPCM Dielectric	-0.05713233Eh
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	-457.71826425	Eh
Nuclear Repulsion	296.72884334	Eh
Electronic Energy	-754.44710759	Eh
One Electron Energy	-1221.77090966	Eh
Two Electron Energy	467.32380207	Eh
Potential Energy	-912.58622926	Eh
Kinetic Energy	454.86796501	Eh
Virial Ratio	2.00626621

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83843	0.25049	2.08892
y	-0.00356	-0.05268	-0.05624
z	-0.09824	-0.05872	-0.15696
μ [Debye]			5.32649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71826425	Eh
Dispersion correction	-0.0058787	Eh
Final Single Point Energy	-457.67652064	Eh
CPCM Dielectric	-0.05713233	Eh
Nuclear Repulsion	296.72884334	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF26_orca
O	-0.984768	-1.363902	1.786834
H	-1.321038	-0.610536	1.243597
H	-1.499034	-2.122364	1.493817
H	0.958413	1.641627	-0.049498
H	0.009558	-0.060260	-1.919534
H	2.093398	-1.488686	1.472697
O	-1.824336	0.696517	0.258953
H	-1.631332	0.347109	-0.633385
O	1.538618	0.241615	-1.013327
H	2.383265	0.240616	-1.473920
H	-1.100744	1.337286	0.405032
H	1.575688	-0.506512	-0.363729
O	-0.903711	-0.174651	-2.250585
H	-1.066418	0.616696	-2.772798
O	0.469089	2.305785	0.475612
H	0.775786	2.170190	1.377018
O	1.484425	-1.736201	0.770135
H	0.585895	-1.620493	1.164039

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	0.962077
O1	H2	0.987798
H4	O15	0.977898
H5	O13	0.978131
H6	O17	0.962136
O7	H11	0.977502
O7	H8	0.977550
O9	H10	0.962068
O9	H12	0.991487
O13	H14	0.961982
O15	H16	0.961760
O17	H18	0.987879

Solvation input


CPCM Dielectric	-0.05707675Eh
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	-457.71830750	Eh
Nuclear Repulsion	296.75510785	Eh
Electronic Energy	-754.47341535	Eh
One Electron Energy	-1221.82072741	Eh
Two Electron Energy	467.34731205	Eh
Potential Energy	-912.59352773	Eh
Kinetic Energy	454.87522023	Eh
Virial Ratio	2.00625026

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83519	0.25001	2.08520
y	0.00528	-0.05191	-0.04662
z	-0.09315	-0.05945	-0.15260
μ [Debye]			5.31566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7183075	Eh
Dispersion correction	-0.00587892	Eh
Final Single Point Energy	-457.67656541	Eh
CPCM Dielectric	-0.05707675	Eh
Nuclear Repulsion	296.75510785	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF26_orca
O	-0.985329	-1.363654	1.784891
H	-1.321381	-0.609870	1.242050
H	-1.499279	-2.121767	1.490743
H	0.957876	1.642299	-0.050599
H	0.009569	-0.060439	-1.920408
H	2.093407	-1.486582	1.473821
O	-1.824342	0.698191	0.259538
H	-1.632461	0.349742	-0.633420
O	1.538487	0.241974	-1.013837
H	2.383333	0.241889	-1.473709
H	-1.099462	1.337423	0.405951
H	1.575847	-0.506250	-0.364277
O	-0.904543	-0.176680	-2.248074
H	-1.068240	0.611564	-2.774363
O	0.470221	2.304544	0.478611
H	0.777699	2.163751	1.379043
O	1.484978	-1.734334	0.770980
H	0.586405	-1.617936	1.164332

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	0.961979
O1	H2	0.987825
H4	O15	0.977977
H5	O13	0.977997
H6	O17	0.962056
O7	H11	0.977500
O7	H8	0.977553
O9	H10	0.961898
O9	H12	0.991546
O13	H14	0.961824
O15	H16	0.961844
O17	H18	0.987779

Solvation input


CPCM Dielectric	-0.05707537Eh
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	-457.71831724	Eh
Nuclear Repulsion	296.80534205	Eh
Electronic Energy	-754.52365929	Eh
One Electron Energy	-1221.92052096	Eh
Two Electron Energy	467.39686167	Eh
Potential Energy	-912.59405722	Eh
Kinetic Energy	454.87573998	Eh
Virial Ratio	2.00624913

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83483	0.25012	2.08495
y	0.00311	-0.05194	-0.04883
z	-0.10409	-0.06018	-0.16427
μ [Debye]			5.31739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71831724	Eh
Dispersion correction	-0.00588077	Eh
Final Single Point Energy	-457.67656602	Eh
CPCM Dielectric	-0.05707537	Eh
Nuclear Repulsion	296.80534205	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF26_orca
O	-0.985329	-1.363654	1.784891
H	-1.321381	-0.609870	1.242050
H	-1.499279	-2.121767	1.490743
H	0.957876	1.642299	-0.050599
H	0.009569	-0.060439	-1.920408
H	2.093407	-1.486582	1.473821
O	-1.824342	0.698191	0.259538
H	-1.632461	0.349742	-0.633420
O	1.538487	0.241974	-1.013837
H	2.383333	0.241889	-1.473709
H	-1.099462	1.337423	0.405951
H	1.575847	-0.506250	-0.364277
O	-0.904543	-0.176680	-2.248074
H	-1.068240	0.611564	-2.774363
O	0.470221	2.304544	0.478611
H	0.777699	2.163751	1.379043
O	1.484978	-1.734334	0.770980
H	0.586405	-1.617936	1.164332

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	0.961979
O1	H2	0.987825
H4	O15	0.977977
H5	O13	0.977997
H6	O17	0.962056
O7	H11	0.977500
O7	H8	0.977553
O9	H10	0.961898
O9	H12	0.991546
O13	H14	0.961824
O15	H16	0.961844
O17	H18	0.987779

Solvation input


CPCM Dielectric	-0.05707839Eh
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	-457.71831871	Eh
Nuclear Repulsion	296.80534205	Eh
Electronic Energy	-754.52366076	Eh
One Electron Energy	-1221.92050371	Eh
Two Electron Energy	467.39684295	Eh
Potential Energy	-912.59390790	Eh
Kinetic Energy	454.87558919	Eh
Virial Ratio	2.00624947

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83483	0.25017	2.08500
y	0.00311	-0.05186	-0.04875
z	-0.10409	-0.06026	-0.16435
μ [Debye]			5.31753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71831871	Eh
Dispersion correction	-0.00588077	Eh
Final Single Point Energy	-457.67656749	Eh
CPCM Dielectric	-0.05707839	Eh
Nuclear Repulsion	296.80534205	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