/6H2O/6Agua-BF3/basicity/water CONF81

Title:	/6H2O/6Agua-BF3/basicity/water CONF81_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498340
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 CONF81_orca
B	0.273758	-0.189594	-0.706826
F	-1.035262	-0.400850	-1.239737
F	0.440326	1.161765	-0.423023
F	0.389222	-0.944585	0.460951
O	1.271577	-0.557152	-1.711145
H	-2.378600	0.166077	-0.400271
H	2.608680	-0.457001	-1.373920
H	4.119851	-0.845533	1.788375
H	-1.051373	2.609937	0.520457
H	-4.526811	-0.001634	2.535487
O	3.646748	-0.416053	-1.102966
H	3.894947	0.517788	-1.011104
O	-3.102494	0.663316	0.047927
H	-2.681249	1.564245	0.347675
H	3.741327	-0.854280	-0.165028
H	-3.442247	0.128250	0.869902
O	-1.981564	2.815916	0.686460
H	-2.213982	3.459476	0.007576
O	3.811941	-1.506103	1.154459
H	2.902039	-1.699141	1.410850
O	-3.960807	-0.608549	2.040923
H	-4.558396	-1.295803	1.722772
H	1.137809	-1.447776	-2.057979

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	F3	1.390849
B1	O5	1.462668
B1	F4	1.395366
B1	F2	1.429040
O5	H23	0.965090
H6	O13	0.985977
H7	O11	1.073628
H8	O19	0.965925
H9	O17	0.967078
H10	O21	0.966074
O11	H12	0.970619
O11	H15	1.039575
O13	H14	1.038734
O13	H16	1.037965
O17	H18	0.963883
O19	H20	0.964843
O21	H22	0.964702

Solvation input


CPCM Dielectric	-0.14736447Eh
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	-782.16332719	Eh
Nuclear Repulsion	650.72041367	Eh
Electronic Energy	-1432.88374086	Eh
One Electron Energy	-2367.35034613	Eh
Two Electron Energy	934.46660527	Eh
Potential Energy	-1559.38753582	Eh
Kinetic Energy	777.22420863	Eh
Virial Ratio	2.00635482

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89975	1.25326	-0.64649
y	1.92215	-1.07084	0.85131
z	6.01503	-4.40980	1.60523
μ [Debye]			4.90208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16332719	Eh
Dispersion correction	-0.00742124	Eh
Final Single Point Energy	-782.10073661	Eh
CPCM Dielectric	-0.14736447	Eh
Nuclear Repulsion	650.72041367	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF81_orca
B	0.273217	-0.190522	-0.704131
F	-1.034555	-0.394383	-1.239157
F	0.448265	1.161259	-0.419961
F	0.378506	-0.946137	0.463547
O	1.267802	-0.562865	-1.710381
H	-2.394162	0.165093	-0.416277
H	2.605253	-0.459379	-1.373465
H	4.123686	-0.848586	1.792898
H	-1.050015	2.614030	0.524107
H	-4.518355	-0.009519	2.538964
O	3.642177	-0.415880	-1.101339
H	3.890166	0.517593	-1.014872
O	-3.108904	0.665430	0.042580
H	-2.680814	1.564741	0.338381
H	3.737562	-0.850117	-0.161842
H	-3.435713	0.131102	0.869717
O	-1.981113	2.814890	0.686736
H	-2.210739	3.467268	0.013718
O	3.814791	-1.503825	1.155270
H	2.905912	-1.696135	1.417113
O	-3.951642	-0.609151	2.037856
H	-4.547293	-1.299137	1.720986
H	1.131390	-1.453106	-2.058636

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	F3	1.392374
B1	O5	1.463003
B1	F4	1.394816
B1	F2	1.427613
O5	H23	0.965618
H6	O13	0.985770
H7	O11	1.072919
H8	O19	0.965051
H9	O17	0.966300
H10	O21	0.965314
O11	H12	0.969715
O11	H15	1.039382
O13	H14	1.038999
O13	H16	1.037529
O17	H18	0.965028
O19	H20	0.965197
O21	H22	0.965032

Solvation input


CPCM Dielectric	-0.14718910Eh
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	-782.16336587	Eh
Nuclear Repulsion	650.75787867	Eh
Electronic Energy	-1432.92124453	Eh
One Electron Energy	-2367.45297973	Eh
Two Electron Energy	934.53173520	Eh
Potential Energy	-1559.39120495	Eh
Kinetic Energy	777.22783908	Eh
Virial Ratio	2.00635017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.88908	1.24800	-0.64107
y	1.91660	-1.06870	0.84790
z	6.00019	-4.39154	1.60865
μ [Debye]			4.90091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16336587	Eh
Dispersion correction	-0.00741661	Eh
Final Single Point Energy	-782.10091013	Eh
CPCM Dielectric	-0.1471891	Eh
Nuclear Repulsion	650.75787867	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF81_orca
B	0.267012	-0.193338	-0.703219
F	-1.037719	-0.383716	-1.245906
F	0.458531	1.158337	-0.417837
F	0.355997	-0.948505	0.465304
O	1.261111	-0.574679	-1.707072
H	-2.412416	0.169453	-0.437176
H	2.598417	-0.464539	-1.369508
H	4.131001	-0.850122	1.800437
H	-1.047911	2.619353	0.530854
H	-4.499011	-0.021310	2.544185
O	3.634130	-0.415048	-1.098305
H	3.879937	0.518699	-1.017104
O	-3.118416	0.673466	0.029824
H	-2.679600	1.565603	0.332125
H	3.735582	-0.848375	-0.159013
H	-3.437702	0.133198	0.856053
O	-1.980326	2.814293	0.689863
H	-2.206114	3.478314	0.025706
O	3.819615	-1.498852	1.158036
H	2.912520	-1.690231	1.428420
O	-3.930444	-0.608500	2.031330
H	-4.520767	-1.306662	1.721409
H	1.121963	-1.464283	-2.056626

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	F3	1.394686
B1	O5	1.463344
B1	F4	1.394145
B1	F2	1.425860
O5	H23	0.965891
H6	O13	0.985167
H7	O11	1.071775
H8	O19	0.964620
H9	O17	0.965755
H10	O21	0.964925
O11	H15	1.039391
O11	H12	0.968968
O13	H14	1.039160
O13	H16	1.037539
O17	H18	0.965924
O19	H20	0.965689
O21	H22	0.965382

Solvation input


CPCM Dielectric	-0.14705522Eh
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	-782.16321774	Eh
Nuclear Repulsion	650.83110542	Eh
Electronic Energy	-1432.99432317	Eh
One Electron Energy	-2367.64432373	Eh
Two Electron Energy	934.65000056	Eh
Potential Energy	-1559.39401552	Eh
Kinetic Energy	777.23079778	Eh
Virial Ratio	2.00634615

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83741	1.20684	-0.63056
y	1.90437	-1.07554	0.82883
z	6.01781	-4.38330	1.63451
μ [Debye]			4.92623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16321774	Eh
Dispersion correction	-0.00741042	Eh
Final Single Point Energy	-782.10095501	Eh
CPCM Dielectric	-0.14705522	Eh
Nuclear Repulsion	650.83110542	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF81_orca
B	0.257381	-0.197040	-0.704861
F	-1.044010	-0.375953	-1.256580
F	0.462044	1.154295	-0.419416
F	0.331997	-0.949566	0.465974
O	1.254417	-0.588267	-1.702271
H	-2.424726	0.177822	-0.451649
H	2.591940	-0.471829	-1.366300
H	4.140034	-0.851229	1.807373
H	-1.045260	2.617950	0.536149
H	-4.476424	-0.036485	2.548612
O	3.626059	-0.414478	-1.093408
H	3.868410	0.520879	-1.020989
O	-3.128106	0.682594	0.017167
H	-2.688432	1.576110	0.313509
H	3.730443	-0.840910	-0.151216
H	-3.433722	0.144035	0.850505
O	-1.977855	2.811899	0.694984
H	-2.198765	3.489750	0.042895
O	3.824628	-1.495118	1.161767
H	2.919363	-1.686109	1.439293
O	-3.906471	-0.612054	2.023852
H	-4.491696	-1.315925	1.717080
H	1.114108	-1.477934	-2.050700

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	F3	1.396235
B1	O5	1.463546
B1	F4	1.393814
B1	F2	1.424788
O5	H23	0.965710
H6	O13	0.984544
H7	O11	1.071056
H8	O19	0.964822
H9	O17	0.965701
H10	O21	0.965142
O11	H15	1.039455
O11	H12	0.968954
O13	H14	1.038991
O13	H16	1.038219
O17	H18	0.966180
O19	H20	0.965921
O21	H22	0.965418

Solvation input


CPCM Dielectric	-0.14708830Eh
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	-782.16309600	Eh
Nuclear Repulsion	650.94218942	Eh
Electronic Energy	-1433.10528542	Eh
One Electron Energy	-2367.90067700	Eh
Two Electron Energy	934.79539157	Eh
Potential Energy	-1559.39411627	Eh
Kinetic Energy	777.23102027	Eh
Virial Ratio	2.00634570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75435	1.14375	-0.61060
y	1.91517	-1.07950	0.83567
z	6.05592	-4.39445	1.66147
μ [Debye]			4.97547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.163096	Eh
Dispersion correction	-0.0074066	Eh
Final Single Point Energy	-782.10096492	Eh
CPCM Dielectric	-0.1470883	Eh
Nuclear Repulsion	650.94218942	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF81_orca
B	0.244996	-0.201054	-0.708445
F	-1.052838	-0.371887	-1.269571
F	0.457328	1.150000	-0.425089
F	0.307019	-0.948827	0.466151
O	1.247164	-0.602766	-1.696561
H	-2.437487	0.192878	-0.470197
H	2.583635	-0.479018	-1.358866
H	4.149036	-0.848974	1.812337
H	-1.042771	2.616971	0.539594
H	-4.449143	-0.051421	2.550356
O	3.617504	-0.413860	-1.088054
H	3.854950	0.523403	-1.020951
O	-3.136178	0.697458	0.006047
H	-2.687731	1.583294	0.312113
H	3.727868	-0.837109	-0.144806
H	-3.434716	0.150806	0.837470
O	-1.974328	2.814340	0.701127
H	-2.192748	3.499591	0.057068
O	3.829248	-1.491119	1.166659
H	2.925666	-1.682543	1.449235
O	-3.879290	-0.616821	2.014039
H	-4.459398	-1.327247	1.712925
H	1.107531	-1.493804	-2.040828

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	F3	1.396683
B1	O5	1.463587
B1	F4	1.393803
B1	F2	1.424226
O5	H23	0.965384
H6	O13	0.984672
H7	O11	1.070733
H8	O19	0.965150
H9	O17	0.965839
H10	O21	0.965425
O11	H15	1.039729
O11	H12	0.969198
O13	H14	1.038983
O13	H16	1.038854
O17	H18	0.965447
O19	H20	0.965895
O21	H22	0.965350

Solvation input


CPCM Dielectric	-0.14725036Eh
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	-782.16302723	Eh
Nuclear Repulsion	651.08571934	Eh
Electronic Energy	-1433.24874657	Eh
One Electron Energy	-2368.20589258	Eh
Two Electron Energy	934.95714601	Eh
Potential Energy	-1559.39354675	Eh
Kinetic Energy	777.23051952	Eh
Virial Ratio	2.00634626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.64034	1.05936	-0.58098
y	1.91796	-1.09140	0.82656
z	6.11269	-4.41970	1.69299
μ [Debye]			5.01125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16302723	Eh
Dispersion correction	-0.00740499	Eh
Final Single Point Energy	-782.1009836	Eh
CPCM Dielectric	-0.14725036	Eh
Nuclear Repulsion	651.08571934	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF81_orca
B	0.220550	-0.207952	-0.716349
F	-1.070829	-0.371304	-1.293654
F	0.438988	1.143165	-0.442202
F	0.263343	-0.944168	0.467028
O	1.232938	-0.629437	-1.685570
H	-2.453580	0.225203	-0.500729
H	2.566920	-0.491983	-1.344422
H	4.163915	-0.838609	1.817266
H	-1.037132	2.610918	0.543087
H	-4.398102	-0.079392	2.549805
O	3.601267	-0.412250	-1.078632
H	3.826233	0.528514	-1.013410
O	-3.148060	0.724220	-0.012173
H	-2.692207	1.602405	0.305984
H	3.724711	-0.836593	-0.136750
H	-3.431024	0.163471	0.816798
O	-1.965238	2.818089	0.714749
H	-2.179934	3.520233	0.088608
O	3.837107	-1.482715	1.176695
H	2.937155	-1.678100	1.467191
O	-3.828850	-0.627711	1.994965
H	-4.399230	-1.348474	1.700482
H	1.096298	-1.525512	-2.017036

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	F3	1.395847
B1	O5	1.463547
B1	F4	1.394355
B1	F2	1.423947
O5	H23	0.965138
H6	O13	0.984890
H7	O11	1.070923
H8	O19	0.965405
H9	O17	0.966317
H10	O21	0.965686
O11	H15	1.040407
O11	H12	0.969485
O13	H14	1.039343
O13	H16	1.040049
O17	H18	0.964963
O19	H20	0.965648
O21	H22	0.965170

Solvation input


CPCM Dielectric	-0.14758262Eh
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	-782.16297958	Eh
Nuclear Repulsion	651.45911051	Eh
Electronic Energy	-1433.62209009	Eh
One Electron Energy	-2368.97239999	Eh
Two Electron Energy	935.35030990	Eh
Potential Energy	-1559.39026089	Eh
Kinetic Energy	777.22728131	Eh
Virial Ratio	2.00635039

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40847	0.89058	-0.51789
y	1.93219	-1.10976	0.82243
z	6.22967	-4.47990	1.74977
μ [Debye]			5.08759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16297958	Eh
Dispersion correction	-0.0074065	Eh
Final Single Point Energy	-782.10099544	Eh
CPCM Dielectric	-0.14758262	Eh
Nuclear Repulsion	651.45911051	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF81_orca
B	0.211341	-0.210185	-0.719224
F	-1.078628	-0.376032	-1.299676
F	0.428673	1.141488	-0.453268
F	0.250555	-0.939681	0.468692
O	1.226281	-0.639607	-1.681709
H	-2.455100	0.240040	-0.511385
H	2.559921	-0.497632	-1.343117
H	4.169667	-0.833457	1.816292
H	-1.035010	2.610715	0.543448
H	-4.379294	-0.089422	2.545073
O	3.593516	-0.412026	-1.074269
H	3.812154	0.530484	-1.010668
O	-3.148207	0.734412	-0.015952
H	-2.691005	1.609882	0.308757
H	3.716075	-0.830776	-0.129890
H	-3.426302	0.165770	0.809016
O	-1.961258	2.821522	0.721008
H	-2.176141	3.527850	0.100439
O	3.841470	-1.480968	1.180092
H	2.944309	-1.681776	1.474910
O	-3.811024	-0.632938	1.985509
H	-4.378008	-1.356263	1.691515
H	1.091232	-1.539471	-2.003854

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	F3	1.394627
B1	O5	1.463176
B1	F4	1.394578
B1	F2	1.424237
O5	H23	0.965283
H6	O13	0.985015
H7	O11	1.071413
H8	O19	0.965264
H9	O17	0.966386
H10	O21	0.965118
O11	H15	1.040300
O11	H12	0.969625
O13	H14	1.039672
O13	H16	1.039838
O17	H18	0.964458
O19	H20	0.965474
O21	H22	0.964936

Solvation input


CPCM Dielectric	-0.14781096Eh
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	-782.16300228	Eh
Nuclear Repulsion	651.72946698	Eh
Electronic Energy	-1433.89246926	Eh
One Electron Energy	-2369.50247635	Eh
Two Electron Energy	935.61000709	Eh
Potential Energy	-1559.39410731	Eh
Kinetic Energy	777.23110503	Eh
Virial Ratio	2.00634547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32264	0.82589	-0.49675
y	1.94193	-1.11480	0.82713
z	6.27070	-4.50443	1.76627
μ [Debye]			5.11566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16300228	Eh
Dispersion correction	-0.00741011	Eh
Final Single Point Energy	-782.10100323	Eh
CPCM Dielectric	-0.14781096	Eh
Nuclear Repulsion	651.72946698	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF81_orca
B	0.211341	-0.210185	-0.719224
F	-1.078628	-0.376032	-1.299676
F	0.428673	1.141488	-0.453268
F	0.250555	-0.939681	0.468692
O	1.226281	-0.639607	-1.681709
H	-2.455100	0.240040	-0.511385
H	2.559921	-0.497632	-1.343117
H	4.169667	-0.833457	1.816292
H	-1.035010	2.610715	0.543448
H	-4.379294	-0.089422	2.545073
O	3.593516	-0.412026	-1.074269
H	3.812154	0.530484	-1.010668
O	-3.148207	0.734412	-0.015952
H	-2.691005	1.609882	0.308757
H	3.716075	-0.830776	-0.129890
H	-3.426302	0.165770	0.809016
O	-1.961258	2.821522	0.721008
H	-2.176141	3.527850	0.100439
O	3.841470	-1.480968	1.180092
H	2.944309	-1.681776	1.474910
O	-3.811024	-0.632938	1.985509
H	-4.378008	-1.356263	1.691515
H	1.091232	-1.539471	-2.003854

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	F3	1.394627
B1	O5	1.463176
B1	F4	1.394578
B1	F2	1.424237
O5	H23	0.965283
H6	O13	0.985015
H7	O11	1.071413
H8	O19	0.965264
H9	O17	0.966386
H10	O21	0.965118
O11	H15	1.040300
O11	H12	0.969625
O13	H14	1.039672
O13	H16	1.039838
O17	H18	0.964458
O19	H20	0.965474
O21	H22	0.964936

Solvation input


CPCM Dielectric	-0.14781103Eh
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	-782.16299576	Eh
Nuclear Repulsion	651.72946698	Eh
Electronic Energy	-1433.89246274	Eh
One Electron Energy	-2369.50238349	Eh
Two Electron Energy	935.60992076	Eh
Potential Energy	-1559.39367091	Eh
Kinetic Energy	777.23067516	Eh
Virial Ratio	2.00634602

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32264	0.82582	-0.49681
y	1.94193	-1.11491	0.82703
z	6.27070	-4.50447	1.76623
μ [Debye]			5.11551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16299576	Eh
Dispersion correction	-0.00741011	Eh
Final Single Point Energy	-782.10099671	Eh
CPCM Dielectric	-0.14781103	Eh
Nuclear Repulsion	651.72946698	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