/6H2O/6Agua-BF3/basicity/water CONF107

Title:	/6H2O/6Agua-BF3/basicity/water CONF107_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498175
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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]

23
/6H2O/6Agua-BF3/basicity/water CONF107_orca
B	0.328802	-0.235452	-0.648689
F	-0.412889	-1.230462	-0.010819
F	-0.574119	0.771409	-1.106527
F	1.231906	0.330894	0.243325
O	1.078725	-0.749869	-1.793488
H	-1.927444	1.381971	-0.340462
H	2.304226	-1.363708	-1.608408
H	2.967107	-1.174397	1.379987
H	-1.867819	4.144792	1.349248
H	-2.673923	-1.121511	1.085851
O	3.259089	-1.821518	-1.444167
H	3.930168	-1.273503	-1.878863
O	-2.782124	1.599052	0.101779
H	-2.637848	2.386324	0.760657
H	3.452309	-1.798618	-0.422220
H	-3.056856	0.749671	0.631630
O	-2.487463	3.502606	1.717980
H	-3.328156	3.973667	1.766543
O	3.653195	-1.760030	1.035353
H	4.482175	-1.298223	1.214922
O	-3.382639	-0.512064	1.328887
H	-3.265126	-0.368414	2.275977
H	0.539816	-1.273564	-2.399089

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.395360
B1	F4	1.389976
B1	O5	1.462044
B1	F3	1.427813
O5	H23	0.965107
H6	O13	0.986498
H7	O11	1.071601
H8	O19	0.965637
H9	O17	0.965570
H10	O21	0.965800
O11	H15	1.040305
O11	H12	0.969344
O13	H14	1.036693
O13	H16	1.038108
O17	H18	0.964895
O19	H20	0.965774
O21	H22	0.965103

Solvation input


CPCM Dielectric	-0.14761736Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16247914	Eh
Nuclear Repulsion	646.05658629	Eh
Electronic Energy	-1428.21906544	Eh
One Electron Energy	-2358.27576242	Eh
Two Electron Energy	930.05669699	Eh
Potential Energy	-1559.39460119	Eh
Kinetic Energy	777.23212205	Eh
Virial Ratio	2.00634348

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32855	2.08836	0.75981
y	2.97599	-1.13522	1.84077
z	5.12308	-3.90436	1.21872
μ [Debye]			5.93444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16247914	Eh
Dispersion correction	-0.00732092	Eh
Final Single Point Energy	-782.10055437	Eh
CPCM Dielectric	-0.14761736	Eh
Nuclear Repulsion	646.05658629	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF107_orca
B	0.326381	-0.234307	-0.652855
F	-0.418126	-1.229250	-0.017415
F	-0.574876	0.772825	-1.113260
F	1.226018	0.331398	0.243312
O	1.080156	-0.748628	-1.795284
H	-1.928699	1.380410	-0.343794
H	2.304195	-1.363082	-1.607431
H	2.968155	-1.173239	1.383045
H	-1.866609	4.144029	1.347633
H	-2.675124	-1.123635	1.091425
O	3.258524	-1.820379	-1.441727
H	3.929551	-1.274293	-1.878868
O	-2.781490	1.597140	0.102410
H	-2.634708	2.383123	0.762834
H	3.451974	-1.793276	-0.420371
H	-3.055720	0.747185	0.631463
O	-2.484521	3.501526	1.716640
H	-3.325680	3.971976	1.766293
O	3.651873	-1.760771	1.037330
H	4.481541	-1.302646	1.218625
O	-3.381363	-0.511332	1.333563
H	-3.263323	-0.366654	2.280431
H	0.543068	-1.269122	-2.404592

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.395703
B1	F4	1.390138
B1	O5	1.462138
B1	F3	1.427779
O5	H23	0.964694
H6	O13	0.986571
H7	O11	1.071131
H8	O19	0.965496
H9	O17	0.964775
H10	O21	0.965567
O11	H12	0.969319
O11	H15	1.039868
O13	H14	1.037051
O13	H16	1.038038
O17	H18	0.965058
O19	H20	0.964933
O21	H22	0.965103

Solvation input


CPCM Dielectric	-0.14760067Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16246012	Eh
Nuclear Repulsion	646.06387709	Eh
Electronic Energy	-1428.22633721	Eh
One Electron Energy	-2358.29706258	Eh
Two Electron Energy	930.07072537	Eh
Potential Energy	-1559.40040164	Eh
Kinetic Energy	777.23794153	Eh
Virial Ratio	2.00633592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29779	2.06743	0.76964
y	2.96585	-1.12832	1.83753
z	5.15793	-3.93318	1.22476
μ [Debye]			5.94417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16246012	Eh
Dispersion correction	-0.00731916	Eh
Final Single Point Energy	-782.10058653	Eh
CPCM Dielectric	-0.14760067	Eh
Nuclear Repulsion	646.06387709	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF107_orca
B	0.321845	-0.231450	-0.661615
F	-0.425622	-1.227720	-0.030645
F	-0.577495	0.774998	-1.126954
F	1.215523	0.334050	0.240948
O	1.082746	-0.744851	-1.799711
H	-1.930485	1.376313	-0.348678
H	2.304739	-1.360168	-1.605916
H	2.967415	-1.170763	1.388093
H	-1.861365	4.139721	1.346777
H	-2.676396	-1.126493	1.103330
O	3.258089	-1.818001	-1.438973
H	3.930600	-1.270718	-1.872152
O	-2.780970	1.591579	0.102548
H	-2.633954	2.383259	0.757077
H	3.448995	-1.798116	-0.417358
H	-3.048472	0.744311	0.639288
O	-2.478874	3.496486	1.713583
H	-3.319315	3.968096	1.766803
O	3.648695	-1.760380	1.041365
H	4.479273	-1.305868	1.224115
O	-3.379758	-0.510388	1.343260
H	-3.262827	-0.364910	2.290117
H	0.549000	-1.260113	-2.415908

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.396203
B1	F4	1.390349
B1	O5	1.462126
B1	F3	1.427687
O5	H23	0.964406
H6	O13	0.986544
H7	O11	1.070681
H8	O19	0.965407
H9	O17	0.964166
H10	O21	0.965334
O11	H12	0.969244
O11	H15	1.039489
O13	H14	1.037680
O13	H16	1.038032
O17	H18	0.965189
O19	H20	0.964281
O21	H22	0.965078

Solvation input


CPCM Dielectric	-0.14758604Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16240386	Eh
Nuclear Repulsion	646.06308323	Eh
Electronic Energy	-1428.22548709	Eh
One Electron Energy	-2358.31122633	Eh
Two Electron Energy	930.08573925	Eh
Potential Energy	-1559.40260992	Eh
Kinetic Energy	777.24020606	Eh
Virial Ratio	2.00633292

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24220	2.03101	0.78881
y	2.94719	-1.11047	1.83672
z	5.24247	-3.99046	1.25201
μ [Debye]			5.99524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16240386	Eh
Dispersion correction	-0.0073158	Eh
Final Single Point Energy	-782.10061314	Eh
CPCM Dielectric	-0.14758604	Eh
Nuclear Repulsion	646.06308323	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF107_orca
B	0.320072	-0.230135	-0.665979
F	-0.426462	-1.228170	-0.036687
F	-0.579869	0.775141	-1.132494
F	1.211825	0.336112	0.237914
O	1.083470	-0.742114	-1.802856
H	-1.931204	1.373520	-0.348737
H	2.305357	-1.357341	-1.606843
H	2.965059	-1.171747	1.391425
H	-1.857959	4.137472	1.344654
H	-2.675047	-1.126603	1.109181
O	3.257764	-1.816651	-1.437212
H	3.931902	-1.270972	-1.869904
O	-2.780778	1.590038	0.103317
H	-2.631207	2.379714	0.759842
H	3.447306	-1.796634	-0.415404
H	-3.051601	0.742376	0.638099
O	-2.475927	3.494797	1.712876
H	-3.316282	3.966475	1.765069
O	3.646361	-1.761015	1.044009
H	4.477485	-1.306985	1.227942
O	-3.378616	-0.510251	1.348182
H	-3.261114	-0.362236	2.294591
H	0.550961	-1.255987	-2.421593

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.396207
B1	F4	1.390281
B1	O5	1.461981
B1	F3	1.427624
O5	H23	0.964607
H6	O13	0.986412
H7	O11	1.070897
H8	O19	0.965457
H9	O17	0.964626
H10	O21	0.965412
O11	H12	0.969252
O11	H15	1.039432
O13	H14	1.037779
O13	H16	1.038204
O17	H18	0.965091
O19	H20	0.964750
O21	H22	0.965093

Solvation input


CPCM Dielectric	-0.14759915Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16233176	Eh
Nuclear Repulsion	646.04846110	Eh
Electronic Energy	-1428.21079286	Eh
One Electron Energy	-2358.28716455	Eh
Two Electron Energy	930.07637168	Eh
Potential Energy	-1559.39915735	Eh
Kinetic Energy	777.23682559	Eh
Virial Ratio	2.00633720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.22311	2.01808	0.79497
y	2.93883	-1.10495	1.83388
z	5.28184	-4.02032	1.26152
μ [Debye]			6.00776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16233176	Eh
Dispersion correction	-0.00731446	Eh
Final Single Point Energy	-782.10056546	Eh
CPCM Dielectric	-0.14759915	Eh
Nuclear Repulsion	646.0484611	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF107_orca
B	0.317387	-0.227676	-0.674653
F	-0.427766	-1.228117	-0.047992
F	-0.583687	0.776297	-1.141663
F	1.206279	0.339488	0.230998
O	1.084593	-0.736835	-1.809952
H	-1.935251	1.369319	-0.353242
H	2.304895	-1.354353	-1.607848
H	2.959291	-1.174843	1.398404
H	-1.850670	4.134099	1.339994
H	-2.673865	-1.128994	1.119583
O	3.257251	-1.813216	-1.432408
H	3.932334	-1.270511	-1.867487
O	-2.781878	1.585326	0.104301
H	-2.628391	2.377266	0.757469
H	3.445248	-1.784863	-0.410650
H	-3.048119	0.739494	0.644648
O	-2.468998	3.490801	1.709141
H	-3.308868	3.962654	1.764809
O	3.640282	-1.764126	1.050163
H	4.473025	-1.311979	1.236794
O	-3.376338	-0.510697	1.357829
H	-3.258958	-0.361660	2.304100
H	0.553950	-1.248227	-2.432952

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.396008
B1	F4	1.389967
B1	O5	1.461763
B1	F3	1.427583
O5	H23	0.965004
H6	O13	0.986297
H7	O11	1.071595
H8	O19	0.965544
H9	O17	0.965625
H10	O21	0.965671
O11	H12	0.969309
O11	H15	1.039296
O13	H14	1.037957
O13	H16	1.038408
O17	H18	0.964949
O19	H20	0.965779
O21	H22	0.965100

Solvation input


CPCM Dielectric	-0.14776813Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16236292	Eh
Nuclear Repulsion	646.06424076	Eh
Electronic Energy	-1428.22660368	Eh
One Electron Energy	-2358.33350369	Eh
Two Electron Energy	930.10690001	Eh
Potential Energy	-1559.39438876	Eh
Kinetic Energy	777.23202585	Eh
Virial Ratio	2.00634346

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19204	1.99773	0.80569
y	2.92661	-1.08998	1.83663
z	5.35827	-4.07559	1.28268
μ [Debye]			6.05120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16236292	Eh
Dispersion correction	-0.00731145	Eh
Final Single Point Energy	-782.10064012	Eh
CPCM Dielectric	-0.14776813	Eh
Nuclear Repulsion	646.06424076	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF107_orca
B	0.314643	-0.225887	-0.681763
F	-0.430124	-1.228702	-0.058545
F	-0.587719	0.776428	-1.150015
F	1.198981	0.342564	0.227383
O	1.086844	-0.731517	-1.815327
H	-1.939093	1.365246	-0.356999
H	2.304729	-1.351296	-1.607382
H	2.954306	-1.174624	1.402824
H	-1.844545	4.131050	1.334797
H	-2.672184	-1.131381	1.129252
O	3.257012	-1.809954	-1.430214
H	3.933487	-1.264746	-1.859986
O	-2.782888	1.581635	0.105678
H	-2.624199	2.372380	0.759512
H	3.441568	-1.787965	-0.407703
H	-3.048149	0.735894	0.646640
O	-2.462094	3.488504	1.706209
H	-3.301886	3.960400	1.763492
O	3.634474	-1.764590	1.054203
H	4.467908	-1.314333	1.241683
O	-3.373360	-0.511221	1.366439
H	-3.254711	-0.359197	2.312094
H	0.558976	-1.240190	-2.442894

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.395964
B1	F4	1.389869
B1	O5	1.461822
B1	F3	1.427639
O5	H23	0.965004
H6	O13	0.986349
H7	O11	1.071727
H8	O19	0.965518
H9	O17	0.965494
H10	O21	0.965662
O11	H12	0.969316
O11	H15	1.039266
O13	H14	1.038248
O13	H16	1.038403
O17	H18	0.964996
O19	H20	0.965656
O21	H22	0.965118

Solvation input


CPCM Dielectric	-0.14773312Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16234569	Eh
Nuclear Repulsion	646.09510603	Eh
Electronic Energy	-1428.25745171	Eh
One Electron Energy	-2358.40206851	Eh
Two Electron Energy	930.14461679	Eh
Potential Energy	-1559.39608104	Eh
Kinetic Energy	777.23373535	Eh
Virial Ratio	2.00634122

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15661	1.97282	0.81622
y	2.91270	-1.08269	1.83000
z	5.42261	-4.12129	1.30132
μ [Debye]			6.07301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16234569	Eh
Dispersion correction	-0.00731022	Eh
Final Single Point Energy	-782.10066918	Eh
CPCM Dielectric	-0.14773312	Eh
Nuclear Repulsion	646.09510603	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF107_orca
B	0.311453	-0.224954	-0.687393
F	-0.430097	-1.231845	-0.067012
F	-0.594611	0.773401	-1.157627
F	1.190584	0.347038	0.224533
O	1.089050	-0.725485	-1.819873
H	-1.942600	1.359890	-0.358194
H	2.306955	-1.342451	-1.610695
H	2.947374	-1.176070	1.408724
H	-1.836406	4.125659	1.330846
H	-2.667845	-1.132497	1.137913
O	3.255582	-1.806278	-1.428237
H	3.937296	-1.264840	-1.854679
O	-2.784877	1.577557	0.106386
H	-2.623363	2.370327	0.757550
H	3.435726	-1.786748	-0.405055
H	-3.048648	0.733139	0.649865
O	-2.454383	3.485581	1.703800
H	-3.292904	3.959779	1.762120
O	3.627331	-1.764328	1.057146
H	4.460186	-1.315947	1.247582
O	-3.369441	-0.512773	1.373974
H	-3.249193	-0.356778	2.318764
H	0.565066	-1.233051	-2.451068

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.395922
B1	F4	1.389840
B1	O5	1.462087
B1	F3	1.427860
O5	H23	0.964671
H6	O13	0.986227
H7	O11	1.071597
H8	O19	0.965399
H9	O17	0.964723
H10	O21	0.965412
O11	H12	0.969403
O11	H15	1.039103
O13	H14	1.038550
O13	H16	1.038261
O17	H18	0.965082
O19	H20	0.964862
O21	H22	0.965102

Solvation input


CPCM Dielectric	-0.14779354Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16229037	Eh
Nuclear Repulsion	646.19754580	Eh
Electronic Energy	-1428.35983618	Eh
One Electron Energy	-2358.60695843	Eh
Two Electron Energy	930.24712226	Eh
Potential Energy	-1559.39974006	Eh
Kinetic Energy	777.23744968	Eh
Virial Ratio	2.00633634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11284	1.94690	0.83407
y	2.91282	-1.08183	1.83099
z	5.47668	-4.15785	1.31883
μ [Debye]			6.11485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16229037	Eh
Dispersion correction	-0.00731035	Eh
Final Single Point Energy	-782.10067287	Eh
CPCM Dielectric	-0.14779354	Eh
Nuclear Repulsion	646.1975458	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF107_orca
B	0.311453	-0.224954	-0.687393
F	-0.430097	-1.231845	-0.067012
F	-0.594611	0.773401	-1.157627
F	1.190584	0.347038	0.224533
O	1.089050	-0.725485	-1.819873
H	-1.942600	1.359890	-0.358194
H	2.306955	-1.342451	-1.610695
H	2.947374	-1.176070	1.408724
H	-1.836406	4.125659	1.330846
H	-2.667845	-1.132497	1.137913
O	3.255582	-1.806278	-1.428237
H	3.937296	-1.264840	-1.854679
O	-2.784877	1.577557	0.106386
H	-2.623363	2.370327	0.757550
H	3.435726	-1.786748	-0.405055
H	-3.048648	0.733139	0.649865
O	-2.454383	3.485581	1.703800
H	-3.292904	3.959779	1.762120
O	3.627331	-1.764328	1.057146
H	4.460186	-1.315947	1.247582
O	-3.369441	-0.512773	1.373974
H	-3.249193	-0.356778	2.318764
H	0.565066	-1.233051	-2.451068

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.395922
B1	F4	1.389840
B1	O5	1.462087
B1	F3	1.427860
O5	H23	0.964671
H6	O13	0.986227
H7	O11	1.071597
H8	O19	0.965399
H9	O17	0.964723
H10	O21	0.965412
O11	H12	0.969403
O11	H15	1.039103
O13	H14	1.038550
O13	H16	1.038261
O17	H18	0.965082
O19	H20	0.964862
O21	H22	0.965102

Solvation input


CPCM Dielectric	-0.14779391Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16228107	Eh
Nuclear Repulsion	646.19754580	Eh
Electronic Energy	-1428.35982687	Eh
One Electron Energy	-2358.60657642	Eh
Two Electron Energy	930.24674955	Eh
Potential Energy	-1559.39911671	Eh
Kinetic Energy	777.23683564	Eh
Virial Ratio	2.00633712

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11284	1.94694	0.83410
y	2.91282	-1.08177	1.83106
z	5.47668	-4.15793	1.31875
μ [Debye]			6.11491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16228107	Eh
Dispersion correction	-0.00731035	Eh
Final Single Point Energy	-782.10066357	Eh
CPCM Dielectric	-0.14779391	Eh
Nuclear Repulsion	646.1975458	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