/6H2O/6Agua-BF3/basicity/water CONF20

Title:	/6H2O/6Agua-BF3/basicity/water CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498228
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 CONF20_orca
B	-0.151217	-0.295985	-0.799260
F	-0.790781	0.807396	-0.201367
F	1.053606	0.094320	-1.372907
F	0.113138	-1.248594	0.212042
O	-1.065690	-0.825378	-1.809655
H	-2.312377	-1.170080	-1.382043
H	3.502986	1.567565	-0.273250
H	3.320346	-1.279284	1.136317
H	0.364629	2.311911	0.292780
H	-2.411633	-1.764373	1.818008
O	3.184265	1.638763	0.643364
H	2.282706	2.182726	0.627666
O	-3.279370	-1.418834	-0.971239
H	-3.927860	-0.783012	-1.311403
H	2.980076	0.661216	0.979661
H	-3.216090	-1.287718	0.054634
O	1.047501	2.916203	0.624101
H	0.795635	3.093075	1.539587
O	2.670185	-0.651548	1.485936
H	1.820303	-0.924620	1.104319
O	-3.035157	-1.087576	1.518865
H	-2.557485	-0.252060	1.618024
H	-0.686994	-1.548998	-2.325103

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	F4	1.414242
B1	F2	1.408534
B1	O5	1.461990
B1	F3	1.390326
O5	H23	0.965776
H6	O13	1.079682
H7	O11	0.973054
H8	O19	0.969018
H9	O17	0.970184
H10	O21	0.967638
O11	H12	1.053067
O11	H15	1.053749
O13	H16	1.036152
O13	H14	0.969804
O17	H18	0.965834
O19	H20	0.970824
O21	H22	0.967517

Solvation input


CPCM Dielectric	-0.14550340Eh
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	-782.16599924	Eh
Nuclear Repulsion	680.23217747	Eh
Electronic Energy	-1462.39817671	Eh
One Electron Energy	-2425.06421542	Eh
Two Electron Energy	962.66603871	Eh
Potential Energy	-1559.34880365	Eh
Kinetic Energy	777.18280441	Eh
Virial Ratio	2.00641187

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17571	0.23861	0.06289
y	1.30176	-1.62985	-0.32809
z	5.86161	-5.08439	0.77723
μ [Debye]			2.15031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16599924	Eh
Dispersion correction	-0.00813403	Eh
Final Single Point Energy	-782.10181815	Eh
CPCM Dielectric	-0.1455034	Eh
Nuclear Repulsion	680.23217747	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF20_orca
B	-0.146283	-0.294134	-0.799765
F	-0.785160	0.811557	-0.206270
F	1.057021	0.095919	-1.376648
F	0.121242	-1.244107	0.212710
O	-1.065357	-0.827846	-1.806779
H	-2.314729	-1.170125	-1.379796
H	3.501377	1.567777	-0.269413
H	3.318771	-1.277050	1.120769
H	0.362344	2.314594	0.298030
H	-2.411860	-1.761200	1.817841
O	3.182117	1.635798	0.644347
H	2.280494	2.178847	0.627555
O	-3.282771	-1.421086	-0.972154
H	-3.930441	-0.785091	-1.312079
H	2.977549	0.659491	0.979831
H	-3.219876	-1.288881	0.053084
O	1.049766	2.916795	0.622624
H	0.804393	3.100252	1.538090
O	2.678498	-0.653077	1.485967
H	1.822572	-0.923980	1.117963
O	-3.040580	-1.092928	1.517003
H	-2.570850	-0.255395	1.618611
H	-0.687510	-1.551017	-2.322427

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	F4	1.413904
B1	F2	1.408174
B1	O5	1.464112
B1	F3	1.390279
O5	H23	0.965214
H6	O13	1.079935
H7	O11	0.970315
H8	O19	0.965744
H9	O17	0.969823
H10	O21	0.965598
O11	H12	1.052667
O11	H15	1.052413
O13	H16	1.035638
O13	H14	0.969286
O17	H18	0.965372
O19	H20	0.970270
O21	H22	0.965625

Solvation input


CPCM Dielectric	-0.14569341Eh
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	-782.16598322	Eh
Nuclear Repulsion	680.03308799	Eh
Electronic Energy	-1462.19907121	Eh
One Electron Energy	-2424.63993588	Eh
Two Electron Energy	962.44086467	Eh
Potential Energy	-1559.36928185	Eh
Kinetic Energy	777.20329863	Eh
Virial Ratio	2.00638531

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23357	0.26421	0.03064
y	1.29276	-1.60537	-0.31261
z	5.88530	-5.08824	0.79706
μ [Debye]			2.17761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16598322	Eh
Dispersion correction	-0.00812811	Eh
Final Single Point Energy	-782.10195001	Eh
CPCM Dielectric	-0.14569341	Eh
Nuclear Repulsion	680.03308799	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF20_orca
B	-0.141916	-0.291945	-0.799640
F	-0.779829	0.816261	-0.210891
F	1.059962	0.095919	-1.380705
F	0.127303	-1.238807	0.214501
O	-1.065319	-0.830353	-1.803109
H	-2.316526	-1.172998	-1.377095
H	3.500164	1.568044	-0.267740
H	3.318441	-1.276683	1.103320
H	0.360759	2.316886	0.303472
H	-2.413144	-1.757412	1.818413
O	3.181746	1.634528	0.645164
H	2.279420	2.176558	0.628913
O	-3.286544	-1.423976	-0.974694
H	-3.931580	-0.784131	-1.312016
H	2.981996	0.658973	0.984351
H	-3.224654	-1.297364	0.051207
O	1.052124	2.917645	0.622186
H	0.812147	3.108623	1.537398
O	2.686315	-0.655256	1.484596
H	1.824871	-0.922119	1.127206
O	-3.048581	-1.097802	1.514431
H	-2.588366	-0.255905	1.618471
H	-0.688057	-1.553576	-2.318619

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	F4	1.413332
B1	F2	1.407721
B1	O5	1.466119
B1	F3	1.390175
O5	H23	0.964950
H6	O13	1.079746
H7	O11	0.969125
H8	O19	0.964949
H9	O17	0.969781
H10	O21	0.965024
O11	H12	1.052736
O11	H15	1.051977
O13	H16	1.035536
O13	H14	0.969154
O17	H18	0.965233
O19	H20	0.970067
O21	H22	0.965097

Solvation input


CPCM Dielectric	-0.14584417Eh
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	-782.16594797	Eh
Nuclear Repulsion	679.70400032	Eh
Electronic Energy	-1461.86994829	Eh
One Electron Energy	-2423.98431024	Eh
Two Electron Energy	962.11436195	Eh
Potential Energy	-1559.37810946	Eh
Kinetic Energy	777.21216149	Eh
Virial Ratio	2.00637379

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27934	0.28676	0.00742
y	1.28186	-1.58007	-0.29820
z	5.90807	-5.08704	0.82104
μ [Debye]			2.22037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16594797	Eh
Dispersion correction	-0.00811918	Eh
Final Single Point Energy	-782.10202747	Eh
CPCM Dielectric	-0.14584417	Eh
Nuclear Repulsion	679.70400032	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF20_orca
B	-0.135880	-0.289357	-0.797967
F	-0.771475	0.824127	-0.218405
F	1.064508	0.092087	-1.385809
F	0.133972	-1.228803	0.221626
O	-1.064474	-0.835388	-1.796093
H	-2.319382	-1.175567	-1.372845
H	3.501693	1.572087	-0.264304
H	3.322469	-1.276572	1.070118
H	0.362507	2.319199	0.311679
H	-2.412548	-1.752756	1.816403
O	3.182147	1.632472	0.648354
H	2.282560	2.180205	0.634354
O	-3.290848	-1.429162	-0.977774
H	-3.934566	-0.789620	-1.318251
H	2.980125	0.656221	0.983509
H	-3.234212	-1.299635	0.048047
O	1.057149	2.920365	0.622683
H	0.822295	3.123462	1.536598
O	2.702017	-0.661251	1.481420
H	1.831232	-0.921732	1.141731
O	-3.064611	-1.109130	1.512019
H	-2.625900	-0.255901	1.621820
H	-0.688037	-1.560245	-2.309734

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	F4	1.412427
B1	F2	1.407025
B1	O5	1.468568
B1	F3	1.389960
O5	H23	0.964857
H6	O13	1.078952
H7	O11	0.968866
H8	O19	0.965790
H9	O17	0.969872
H10	O21	0.965448
O11	H12	1.053311
O11	H15	1.051764
O13	H16	1.035516
O13	H14	0.969181
O17	H18	0.965218
O19	H20	0.970312
O21	H22	0.965672

Solvation input


CPCM Dielectric	-0.14624410Eh
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	-782.16585495	Eh
Nuclear Repulsion	679.02646038	Eh
Electronic Energy	-1461.19231532	Eh
One Electron Energy	-2422.64847905	Eh
Two Electron Energy	961.45616373	Eh
Potential Energy	-1559.37919125	Eh
Kinetic Energy	777.21333630	Eh
Virial Ratio	2.00637215

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34912	0.31319	-0.03592
y	1.28230	-1.53839	-0.25609
z	5.91623	-5.08075	0.83548
μ [Debye]			2.22301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16585495	Eh
Dispersion correction	-0.00810145	Eh
Final Single Point Energy	-782.10210601	Eh
CPCM Dielectric	-0.1462441	Eh
Nuclear Repulsion	679.02646038	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF20_orca
B	-0.135463	-0.288831	-0.796746
F	-0.769984	0.827063	-0.221000
F	1.065600	0.089014	-1.385408
F	0.132563	-1.224823	0.226304
O	-1.063775	-0.836673	-1.793943
H	-2.319421	-1.176469	-1.371828
H	3.504636	1.574151	-0.262911
H	3.325460	-1.276747	1.062308
H	0.363635	2.321427	0.313668
H	-2.413501	-1.750304	1.814852
O	3.182967	1.634069	0.649550
H	2.280256	2.177043	0.632982
O	-3.291275	-1.430675	-0.979124
H	-3.934409	-0.790331	-1.319508
H	2.986734	0.656482	0.985538
H	-3.237036	-1.304144	0.047467
O	1.058801	2.922157	0.624293
H	0.824217	3.126753	1.537855
O	2.706242	-0.663114	1.477586
H	1.835158	-0.921679	1.137971
O	-3.071748	-1.112056	1.511486
H	-2.641703	-0.254378	1.623645
H	-0.687208	-1.562826	-2.305832

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	F4	1.412285
B1	F2	1.406883
B1	O5	1.468433
B1	F3	1.389907
O5	H23	0.964951
H6	O13	1.078581
H7	O11	0.969353
H8	O19	0.965625
H9	O17	0.969856
H10	O21	0.965754
O11	H12	1.053557
O11	H15	1.052175
O13	H16	1.035780
O13	H14	0.969290
O17	H18	0.965135
O19	H20	0.970042
O21	H22	0.965986

Solvation input


CPCM Dielectric	-0.14633677Eh
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	-782.16576573	Eh
Nuclear Repulsion	678.81546564	Eh
Electronic Energy	-1460.98123138	Eh
One Electron Energy	-2422.23472993	Eh
Two Electron Energy	961.25349856	Eh
Potential Energy	-1559.37629844	Eh
Kinetic Energy	777.21053270	Eh
Virial Ratio	2.00637566

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35298	0.31368	-0.03930
y	1.27756	-1.52927	-0.25170
z	5.90801	-5.07254	0.83548
μ [Debye]			2.22014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16576573	Eh
Dispersion correction	-0.00809548	Eh
Final Single Point Energy	-782.10205268	Eh
CPCM Dielectric	-0.14633677	Eh
Nuclear Repulsion	678.81546564	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF20_orca
B	-0.137104	-0.289037	-0.795160
F	-0.771689	0.827633	-0.221108
F	1.065278	0.087231	-1.382233
F	0.129126	-1.222836	0.230670
O	-1.062741	-0.837033	-1.792768
H	-2.317631	-1.179076	-1.371077
H	3.506678	1.577049	-0.263618
H	3.330192	-1.276765	1.061300
H	0.367452	2.320394	0.312847
H	-2.420963	-1.749433	1.813878
O	3.186097	1.636324	0.649923
H	2.283962	2.181114	0.635855
O	-3.290189	-1.431434	-0.979447
H	-3.932394	-0.790659	-1.321102
H	2.989356	0.657285	0.982553
H	-3.238807	-1.307464	0.048000
O	1.060146	2.922458	0.626202
H	0.821583	3.125827	1.538886
O	2.708177	-0.664047	1.472070
H	1.839188	-0.924465	1.129346
O	-3.079086	-1.110917	1.511827
H	-2.650770	-0.253175	1.625589
H	-0.685119	-1.563865	-2.303202

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	F4	1.412511
B1	F2	1.406835
B1	O5	1.467080
B1	F3	1.389948
O5	H23	0.965104
H6	O13	1.078391
H7	O11	0.969971
H8	O19	0.964913
H9	O17	0.969792
H10	O21	0.965434
O11	H12	1.053965
O11	H15	1.052553
O13	H16	1.036174
O13	H14	0.969406
O17	H18	0.965020
O19	H20	0.969752
O21	H22	0.965462

Solvation input


CPCM Dielectric	-0.14623184Eh
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	-782.16587255	Eh
Nuclear Repulsion	678.73142717	Eh
Electronic Energy	-1460.89729972	Eh
One Electron Energy	-2422.07837741	Eh
Two Electron Energy	961.18107770	Eh
Potential Energy	-1559.38071792	Eh
Kinetic Energy	777.21484537	Eh
Virial Ratio	2.00637022

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33634	0.30309	-0.03325
y	1.27314	-1.52975	-0.25661
z	5.88750	-5.06041	0.82709
μ [Debye]			2.20278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16587255	Eh
Dispersion correction	-0.00809202	Eh
Final Single Point Energy	-782.10215428	Eh
CPCM Dielectric	-0.14623184	Eh
Nuclear Repulsion	678.73142717	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF20_orca
B	-0.135991	-0.287702	-0.790571
F	-0.770658	0.832649	-0.224653
F	1.067509	0.083811	-1.378657
F	0.129051	-1.213333	0.243264
O	-1.059040	-0.841252	-1.785515
H	-2.315745	-1.184175	-1.367587
H	3.514406	1.584328	-0.260998
H	3.339098	-1.278726	1.030290
H	0.370985	2.321353	0.319327
H	-2.436795	-1.744276	1.811274
O	3.192423	1.640807	0.652642
H	2.288100	2.183482	0.639169
O	-3.289779	-1.436958	-0.981759
H	-3.931267	-0.798874	-1.330008
H	3.000602	0.658681	0.980135
H	-3.248107	-1.312317	0.046637
O	1.065170	2.923730	0.629016
H	0.827004	3.133711	1.540463
O	2.724605	-0.669347	1.458225
H	1.848464	-0.924287	1.127773
O	-3.105107	-1.115814	1.510949
H	-2.694632	-0.250615	1.632314
H	-0.679551	-1.569774	-2.292404

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	F4	1.412747
B1	F2	1.406503
B1	O5	1.465725
B1	F3	1.390064
O5	H23	0.965242
H6	O13	1.077731
H7	O11	0.970361
H8	O19	0.965439
H9	O17	0.969875
H10	O21	0.965298
O11	H12	1.054741
O11	H15	1.052910
O13	H16	1.036760
O13	H14	0.969503
O17	H18	0.965169
O19	H20	0.970472
O21	H22	0.965292

Solvation input


CPCM Dielectric	-0.14640941Eh
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	-782.16578138	Eh
Nuclear Repulsion	678.10798481	Eh
Electronic Energy	-1460.27376619	Eh
One Electron Energy	-2420.86759784	Eh
Two Electron Energy	960.59383166	Eh
Potential Energy	-1559.37827690	Eh
Kinetic Energy	777.21249552	Eh
Virial Ratio	2.00637314

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35730	0.29833	-0.05897
y	1.26327	-1.50064	-0.23737
z	5.84989	-5.02990	0.81998
μ [Debye]			2.17497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16578138	Eh
Dispersion correction	-0.00807385	Eh
Final Single Point Energy	-782.10215443	Eh
CPCM Dielectric	-0.14640941	Eh
Nuclear Repulsion	678.10798481	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF20_orca
B	-0.135991	-0.287702	-0.790571
F	-0.770658	0.832649	-0.224653
F	1.067509	0.083811	-1.378657
F	0.129051	-1.213333	0.243264
O	-1.059040	-0.841252	-1.785515
H	-2.315745	-1.184175	-1.367587
H	3.514406	1.584328	-0.260998
H	3.339098	-1.278726	1.030290
H	0.370985	2.321353	0.319327
H	-2.436795	-1.744276	1.811274
O	3.192423	1.640807	0.652642
H	2.288100	2.183482	0.639169
O	-3.289779	-1.436958	-0.981759
H	-3.931267	-0.798874	-1.330008
H	3.000602	0.658681	0.980135
H	-3.248107	-1.312317	0.046637
O	1.065170	2.923730	0.629016
H	0.827004	3.133711	1.540463
O	2.724605	-0.669347	1.458225
H	1.848464	-0.924287	1.127773
O	-3.105107	-1.115814	1.510949
H	-2.694632	-0.250615	1.632314
H	-0.679551	-1.569774	-2.292404

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	F4	1.412747
B1	F2	1.406503
B1	O5	1.465725
B1	F3	1.390064
O5	H23	0.965242
H6	O13	1.077731
H7	O11	0.970361
H8	O19	0.965439
H9	O17	0.969875
H10	O21	0.965298
O11	H12	1.054741
O11	H15	1.052910
O13	H16	1.036760
O13	H14	0.969503
O17	H18	0.965169
O19	H20	0.970472
O21	H22	0.965292

Solvation input


CPCM Dielectric	-0.14640867Eh
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	-782.16574964	Eh
Nuclear Repulsion	678.10798481	Eh
Electronic Energy	-1460.27373444	Eh
One Electron Energy	-2420.86585289	Eh
Two Electron Energy	960.59211844	Eh
Potential Energy	-1559.37625351	Eh
Kinetic Energy	777.21050387	Eh
Virial Ratio	2.00637568

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35730	0.29827	-0.05904
y	1.26327	-1.50060	-0.23732
z	5.84989	-5.02979	0.82009
μ [Debye]			2.17522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16574964	Eh
Dispersion correction	-0.00807385	Eh
Final Single Point Energy	-782.10212268	Eh
CPCM Dielectric	-0.14640867	Eh
Nuclear Repulsion	678.10798481	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