/6H2O/6Agua-BF3/basicity/water CONF60

Title:	/6H2O/6Agua-BF3/basicity/water CONF60_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498308
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 CONF60_orca
B	0.268559	-0.224167	-0.698998
F	-1.057023	-0.441254	-1.179810
F	0.438846	1.124939	-0.379465
F	0.446446	-1.008200	0.444134
O	1.222604	-0.546870	-1.762758
H	-2.385756	0.188279	-0.440665
H	2.558704	-0.443743	-1.433968
H	4.145602	-1.913751	1.316914
H	-0.996727	2.646494	0.299228
H	-3.686759	-1.371872	2.038311
O	3.596826	-0.378087	-1.163575
H	3.859183	0.552679	-1.233641
O	-3.096004	0.721254	-0.006091
H	-2.651836	1.624895	0.240952
H	3.682732	-0.652340	-0.161178
H	-3.390060	0.236808	0.858702
O	-1.907364	2.877312	0.529037
H	-1.890558	3.001954	1.486263
O	3.733146	-1.043661	1.248256
H	2.816918	-1.185192	1.524182
O	-3.849444	-0.422638	2.107984
H	-4.809871	-0.347327	2.157766
H	1.083002	-1.425460	-2.140792

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	1.396849
B1	O5	1.464897
B1	F4	1.397534
B1	F2	1.426701
O5	H23	0.966602
H6	O13	0.988620
H7	O11	1.074765
H8	O19	0.965345
H9	O17	0.967134
H10	O21	0.965591
O11	H15	1.042782
O11	H12	0.969570
O13	H16	1.033936
O13	H14	1.036765
O17	H18	0.965453
O19	H20	0.967285
O21	H22	0.964661

Solvation input


CPCM Dielectric	-0.14447017Eh
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	-782.16460886	Eh
Nuclear Repulsion	655.53710783	Eh
Electronic Energy	-1437.70171669	Eh
One Electron Energy	-2376.68028803	Eh
Two Electron Energy	938.97857133	Eh
Potential Energy	-1559.37235285	Eh
Kinetic Energy	777.20774399	Eh
Virial Ratio	2.00637779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27243	1.24122	-0.03121
y	0.76706	-2.05799	-1.29092
z	6.25146	-4.22529	2.02617
μ [Debye]			6.10711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16460886	Eh
Dispersion correction	-0.00752763	Eh
Final Single Point Energy	-782.10102174	Eh
CPCM Dielectric	-0.14447017	Eh
Nuclear Repulsion	655.53710783	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF60_orca
B	0.267928	-0.218111	-0.702681
F	-1.056556	-0.435363	-1.185164
F	0.440627	1.133781	-0.401540
F	0.437965	-0.987214	0.449761
O	1.225102	-0.555465	-1.757334
H	-2.390017	0.193139	-0.442691
H	2.563953	-0.450701	-1.434820
H	4.142242	-1.921384	1.313827
H	-1.002597	2.650504	0.299054
H	-3.680177	-1.375410	2.033975
O	3.600215	-0.380114	-1.161822
H	3.863364	0.549721	-1.238996
O	-3.099165	0.724668	-0.005454
H	-2.653071	1.625700	0.248495
H	3.683977	-0.646694	-0.158037
H	-3.396754	0.234534	0.856177
O	-1.912103	2.877924	0.534411
H	-1.891591	2.998923	1.491582
O	3.734630	-1.048738	1.249547
H	2.819240	-1.184926	1.525942
O	-3.844474	-0.427170	2.106110
H	-4.805092	-0.351654	2.158894
H	1.083472	-1.435885	-2.128351

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	1.395752
B1	O5	1.463654
B1	F4	1.395906
B1	F2	1.426270
O5	H23	0.965843
H6	O13	0.988226
H7	O11	1.073941
H8	O19	0.965293
H9	O17	0.966599
H10	O21	0.965068
O11	H15	1.041953
O11	H12	0.969431
O13	H16	1.034987
O13	H14	1.036990
O17	H18	0.965007
O19	H20	0.965857
O21	H22	0.965026

Solvation input


CPCM Dielectric	-0.14468456Eh
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	-782.16456554	Eh
Nuclear Repulsion	655.50175817	Eh
Electronic Energy	-1437.66632371	Eh
One Electron Energy	-2376.62161990	Eh
Two Electron Energy	938.95529619	Eh
Potential Energy	-1559.38600941	Eh
Kinetic Energy	777.22144387	Eh
Virial Ratio	2.00635999

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.26132	1.23076	-0.03056
y	0.68247	-1.99371	-1.31124
z	6.29864	-4.26029	2.03835
μ [Debye]			6.16099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16456554	Eh
Dispersion correction	-0.00752342	Eh
Final Single Point Energy	-782.1010758	Eh
CPCM Dielectric	-0.14468456	Eh
Nuclear Repulsion	655.50175817	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF60_orca
B	0.262520	-0.205328	-0.715172
F	-1.058650	-0.419202	-1.206516
F	0.442319	1.151641	-0.448650
F	0.409000	-0.946541	0.455598
O	1.229851	-0.577272	-1.746230
H	-2.402150	0.204798	-0.446743
H	2.571636	-0.456903	-1.427060
H	4.136224	-1.932713	1.313019
H	-1.015356	2.662125	0.299461
H	-3.663675	-1.385871	2.021029
O	3.607186	-0.386139	-1.160932
H	3.876290	0.541388	-1.242582
O	-3.108411	0.731412	-0.001168
H	-2.664525	1.635913	0.248658
H	3.694113	-0.654542	-0.159820
H	-3.395409	0.238293	0.865074
O	-1.923035	2.879128	0.549484
H	-1.893716	2.987780	1.507574
O	3.740926	-1.054228	1.251843
H	2.826214	-1.175407	1.531616
O	-3.832638	-0.439876	2.103079
H	-4.793500	-0.365069	2.160124
H	1.085773	-1.463281	-2.100543

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	1.394535
B1	O5	1.461900
B1	F4	1.393397
B1	F2	1.425711
O5	H23	0.965043
H6	O13	0.987251
H7	O11	1.071539
H8	O19	0.965266
H9	O17	0.966169
H10	O21	0.964462
O11	H15	1.040107
O11	H12	0.969221
O13	H16	1.037261
O13	H14	1.038061
O17	H18	0.964677
O19	H20	0.964186
O21	H22	0.965456

Solvation input


CPCM Dielectric	-0.14513228Eh
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	-782.16435956	Eh
Nuclear Repulsion	655.11184060	Eh
Electronic Energy	-1437.27620017	Eh
One Electron Energy	-2375.88259704	Eh
Two Electron Energy	938.60639687	Eh
Potential Energy	-1559.40333415	Eh
Kinetic Energy	777.23897459	Eh
Virial Ratio	2.00633703

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18487	1.18271	-0.00217
y	0.51231	-1.85414	-1.34183
z	6.44761	-4.36382	2.08379
μ [Debye]			6.29970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16435956	Eh
Dispersion correction	-0.00751031	Eh
Final Single Point Energy	-782.10115641	Eh
CPCM Dielectric	-0.14513228	Eh
Nuclear Repulsion	655.1118406	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF60_orca
B	0.256625	-0.202571	-0.723739
F	-1.061812	-0.407270	-1.227174
F	0.444338	1.153616	-0.460778
F	0.384328	-0.940342	0.450865
O	1.232313	-0.589141	-1.741404
H	-2.409636	0.213268	-0.452626
H	2.576525	-0.464347	-1.424013
H	4.134258	-1.935442	1.315054
H	-1.021841	2.673620	0.298884
H	-3.650367	-1.389030	2.016518
O	3.611097	-0.389323	-1.159307
H	3.880203	0.537786	-1.246069
O	-3.112216	0.737516	0.000189
H	-2.662802	1.636435	0.263126
H	3.698896	-0.653951	-0.157905
H	-3.400995	0.233084	0.860721
O	-1.929493	2.882963	0.556261
H	-1.894603	2.988694	1.514712
O	3.745544	-1.053937	1.255487
H	2.829912	-1.167958	1.537487
O	-3.823084	-0.443618	2.100349
H	-4.783606	-0.372511	2.164571
H	1.087309	-1.477407	-2.089909

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	1.394141
B1	O5	1.461864
B1	F4	1.392950
B1	F2	1.426052
O5	H23	0.965142
H6	O13	0.986659
H7	O11	1.070531
H8	O19	0.965245
H9	O17	0.966385
H10	O21	0.964709
O11	H15	1.039492
O11	H12	0.969266
O13	H16	1.038441
O13	H14	1.038828
O17	H18	0.964896
O19	H20	0.964835
O21	H22	0.965289

Solvation input


CPCM Dielectric	-0.14558969Eh
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	-782.16414052	Eh
Nuclear Repulsion	654.69305791	Eh
Electronic Energy	-1436.85719844	Eh
One Electron Energy	-2375.08378823	Eh
Two Electron Energy	938.22658979	Eh
Potential Energy	-1559.40339337	Eh
Kinetic Energy	777.23925285	Eh
Virial Ratio	2.00633639

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11812	1.13470	0.01657
y	0.46521	-1.81477	-1.34956
z	6.54396	-4.42501	2.11895
μ [Debye]			6.38570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16414052	Eh
Dispersion correction	-0.00749843	Eh
Final Single Point Energy	-782.10118331	Eh
CPCM Dielectric	-0.14558969	Eh
Nuclear Repulsion	654.69305791	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF60_orca
B	0.224001	-0.187989	-0.767853
F	-1.078446	-0.345288	-1.337929
F	0.454844	1.166507	-0.534054
F	0.248161	-0.897918	0.435590
O	1.243153	-0.655500	-1.714634
H	-2.448420	0.257000	-0.484042
H	2.599358	-0.504831	-1.407303
H	4.122024	-1.951047	1.323361
H	-1.053679	2.735385	0.299325
H	-3.581777	-1.411416	1.984487
O	3.628816	-0.406577	-1.149673
H	3.896672	0.518269	-1.268144
O	-3.131994	0.766662	0.008956
H	-2.667616	1.653617	0.303121
H	3.721134	-0.643644	-0.144324
H	-3.402293	0.222838	0.859717
O	-1.960588	2.900937	0.599183
H	-1.894953	2.978742	1.560748
O	3.770097	-1.052515	1.274753
H	2.850530	-1.128378	1.567902
O	-3.772126	-0.469821	2.087265
H	-4.731408	-0.416752	2.182107
H	1.094903	-1.557993	-2.026385

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	O5	1.467526
B1	F3	1.393775
B1	F4	1.397447
B1	F2	1.430419
O5	H23	0.966261
H6	O13	0.984924
H7	O11	1.065744
H8	O19	0.966217
H9	O17	0.969436
H10	O21	0.966125
O11	H15	1.037039
O11	H12	0.970115
O13	H14	1.043489
O13	H16	1.045275
O17	H18	0.966938
O19	H20	0.968140
O21	H22	0.965419

Solvation input


CPCM Dielectric	-0.14772218Eh
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	-782.16246062	Eh
Nuclear Repulsion	651.98398096	Eh
Electronic Energy	-1434.14644158	Eh
One Electron Energy	-2369.85580445	Eh
Two Electron Energy	935.70936287	Eh
Potential Energy	-1559.34102134	Eh
Kinetic Energy	777.17856072	Eh
Virial Ratio	2.00641281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74409	0.87097	0.12688
y	0.21249	-1.58440	-1.37192
z	7.03289	-4.76253	2.27036
μ [Debye]			6.75028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16246062	Eh
Dispersion correction	-0.00743666	Eh
Final Single Point Energy	-782.10089582	Eh
CPCM Dielectric	-0.14772218	Eh
Nuclear Repulsion	651.98398096	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF60_orca
B	0.240948	-0.198105	-0.743266
F	-1.068774	-0.381772	-1.278477
F	0.449482	1.155993	-0.488444
F	0.323745	-0.925677	0.442337
O	1.233315	-0.618100	-1.731270
H	-2.427234	0.234040	-0.469356
H	2.582256	-0.482650	-1.416119
H	4.130882	-1.937343	1.321110
H	-1.033993	2.701204	0.305085
H	-3.617018	-1.399564	1.999409
O	3.614953	-0.398470	-1.155252
H	3.882128	0.527915	-1.255060
O	-3.119850	0.751392	0.003184
H	-2.665211	1.647197	0.273936
H	3.706088	-0.651461	-0.151940
H	-3.394590	0.232018	0.862152
O	-1.941317	2.891827	0.576656
H	-1.895810	2.985352	1.536146
O	3.756868	-1.049636	1.264851
H	2.840579	-1.149367	1.553450
O	-3.797699	-0.455999	2.092790
H	-4.757484	-0.394953	2.171070
H	1.088393	-1.513634	-2.061282

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	1.393557
B1	O5	1.461964
B1	F4	1.393510
B1	F2	1.426729
O5	H23	0.965345
H6	O13	0.985223
H7	O11	1.068457
H8	O19	0.964922
H9	O17	0.966087
H10	O21	0.965236
O11	H15	1.038723
O11	H12	0.969295
O13	H14	1.040418
O13	H16	1.040700
O17	H18	0.965111
O19	H20	0.965827
O21	H22	0.964905

Solvation input


CPCM Dielectric	-0.14649519Eh
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	-782.16357033	Eh
Nuclear Repulsion	653.76604791	Eh
Electronic Energy	-1435.92961824	Eh
One Electron Energy	-2373.30267461	Eh
Two Electron Energy	937.37305637	Eh
Potential Energy	-1559.39981044	Eh
Kinetic Energy	777.23624011	Eh
Virial Ratio	2.00633955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94910	1.01300	0.06390
y	0.37740	-1.73103	-1.35364
z	6.76232	-4.57167	2.19065
μ [Debye]			6.54746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16357033	Eh
Dispersion correction	-0.00747329	Eh
Final Single Point Energy	-782.10120076	Eh
CPCM Dielectric	-0.14649519	Eh
Nuclear Repulsion	653.76604791	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF60_orca
B	0.233519	-0.196538	-0.751383
F	-1.071777	-0.372126	-1.299919
F	0.451237	1.157502	-0.503314
F	0.296513	-0.916283	0.441537
O	1.231487	-0.631974	-1.727530
H	-2.434648	0.244136	-0.479291
H	2.580827	-0.489135	-1.410925
H	4.131202	-1.935902	1.324097
H	-1.037363	2.715003	0.310275
H	-3.600677	-1.405159	1.989355
O	3.613460	-0.403189	-1.153820
H	3.879195	0.523199	-1.256943
O	-3.122151	0.758556	0.002800
H	-2.665166	1.652481	0.277349
H	3.707933	-0.654176	-0.150489
H	-3.391389	0.232212	0.860335
O	-1.945022	2.895847	0.587479
H	-1.895592	2.982693	1.547452
O	3.762533	-1.045936	1.268403
H	2.847365	-1.140470	1.561928
O	-3.784410	-0.462640	2.087671
H	-4.743997	-0.406114	2.173412
H	1.087470	-1.531745	-2.046568

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	1.393687
B1	O5	1.462330
B1	F4	1.394654
B1	F2	1.426717
O5	H23	0.965461
H6	O13	0.984733
H7	O11	1.067624
H8	O19	0.964914
H9	O17	0.966122
H10	O21	0.965280
O11	H15	1.038553
O11	H12	0.969249
O13	H14	1.040824
O13	H16	1.041582
O17	H18	0.965160
O19	H20	0.965726
O21	H22	0.965067

Solvation input


CPCM Dielectric	-0.14689455Eh
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	-782.16332162	Eh
Nuclear Repulsion	653.42333152	Eh
Electronic Energy	-1435.58665314	Eh
One Electron Energy	-2372.64157327	Eh
Two Electron Energy	937.05492013	Eh
Potential Energy	-1559.39214303	Eh
Kinetic Energy	777.22882141	Eh
Virial Ratio	2.00634884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87058	0.95558	0.08500
y	0.33464	-1.69509	-1.36045
z	6.85902	-4.63267	2.22635
μ [Debye]			6.63535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16332162	Eh
Dispersion correction	-0.00746381	Eh
Final Single Point Energy	-782.10120753	Eh
CPCM Dielectric	-0.14689455	Eh
Nuclear Repulsion	653.42333152	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF60_orca
B	0.233519	-0.196538	-0.751383
F	-1.071777	-0.372126	-1.299919
F	0.451237	1.157502	-0.503314
F	0.296513	-0.916283	0.441537
O	1.231487	-0.631974	-1.727530
H	-2.434648	0.244136	-0.479291
H	2.580827	-0.489135	-1.410925
H	4.131202	-1.935902	1.324097
H	-1.037363	2.715003	0.310275
H	-3.600677	-1.405159	1.989355
O	3.613460	-0.403189	-1.153820
H	3.879195	0.523199	-1.256943
O	-3.122151	0.758556	0.002800
H	-2.665166	1.652481	0.277349
H	3.707933	-0.654176	-0.150489
H	-3.391389	0.232212	0.860335
O	-1.945022	2.895847	0.587479
H	-1.895592	2.982693	1.547452
O	3.762533	-1.045936	1.268403
H	2.847365	-1.140470	1.561928
O	-3.784410	-0.462640	2.087671
H	-4.743997	-0.406114	2.173412
H	1.087470	-1.531745	-2.046568

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	1.393687
B1	O5	1.462330
B1	F4	1.394654
B1	F2	1.426717
O5	H23	0.965461
H6	O13	0.984733
H7	O11	1.067624
H8	O19	0.964914
H9	O17	0.966122
H10	O21	0.965280
O11	H15	1.038553
O11	H12	0.969249
O13	H14	1.040824
O13	H16	1.041582
O17	H18	0.965160
O19	H20	0.965726
O21	H22	0.965067

Solvation input


CPCM Dielectric	-0.14689369Eh
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	-782.16327283	Eh
Nuclear Repulsion	653.42333152	Eh
Electronic Energy	-1435.58660435	Eh
One Electron Energy	-2372.63907787	Eh
Two Electron Energy	937.05247352	Eh
Potential Energy	-1559.38888543	Eh
Kinetic Energy	777.22561259	Eh
Virial Ratio	2.00635293

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87058	0.95537	0.08478
y	0.33464	-1.69490	-1.36026
z	6.85902	-4.63268	2.22634
μ [Debye]			6.63506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16327283	Eh
Dispersion correction	-0.00746381	Eh
Final Single Point Energy	-782.10115874	Eh
CPCM Dielectric	-0.14689369	Eh
Nuclear Repulsion	653.42333152	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