/5H2O/5H2O-BF3/water CONF31

Title:	/5H2O/5H2O-BF3/water CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495493
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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]

19
/5H2O/5H2O-BF3/water CONF31_orca
H	1.567243	0.418600	-0.456164
O	0.252071	0.628618	2.206158
H	0.084641	1.562265	2.015133
O	-2.160223	-0.553777	2.372375
H	-2.510297	-0.301865	1.507293
H	-0.640113	0.225205	2.323716
H	-1.926275	-1.484539	2.264060
O	1.167278	-0.361808	0.091875
H	0.797853	0.036403	0.976843
O	-0.140882	3.049003	-0.411809
H	-0.407748	3.772723	-0.988197
H	-0.824811	2.375798	-0.531689
O	1.997001	1.623258	-1.226102
H	2.789611	1.977461	-0.805408
H	1.270953	2.249824	-0.991613
B	0.149629	-1.162300	-0.680012
F	-0.378687	-2.111821	0.180193
F	-0.851438	-0.314935	-1.154454
F	0.804449	-1.764604	-1.744103

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.034096
O2	H3	0.967585
O2	H6	0.986182
O4	H5	0.966632
O4	H7	0.965806
O8	H9	1.038371
O8	B16	1.507384
O10	H11	0.962918
O10	H12	0.967127
O13	H14	0.964714
O13	H15	0.987277
B16	F19	1.387029
B16	F17	1.385879
B16	F18	1.394725

Solvation input


CPCM Dielectric	-0.07330030Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43529834	Eh
Nuclear Repulsion	557.28860801	Eh
Electronic Energy	-1262.72390635	Eh
One Electron Energy	-2089.11425348	Eh
Two Electron Energy	826.39034712	Eh
Potential Energy	-1406.54503331	Eh
Kinetic Energy	701.10973497	Eh
Virial Ratio	2.00616960

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05233	-0.76459	-0.71226
y	15.40590	-11.60091	3.80499
z	8.25505	-7.34684	0.90822
μ [Debye]			10.10669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43529834	Eh
Dispersion correction	-0.00680527	Eh
Final Single Point Energy	-705.38134532	Eh
CPCM Dielectric	-0.0733003	Eh
Nuclear Repulsion	557.28860801	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF31_orca
H	1.562608	0.419699	-0.458991
O	0.258601	0.636028	2.204972
H	0.082727	1.563387	2.005889
O	-2.159248	-0.546064	2.371165
H	-2.526763	-0.298651	1.514696
H	-0.632070	0.225235	2.327682
H	-1.932990	-1.476652	2.262568
O	1.166322	-0.364437	0.085941
H	0.798980	0.037075	0.971606
O	-0.139154	3.055594	-0.405897
H	-0.408816	3.770382	-0.991824
H	-0.819464	2.382206	-0.517394
O	1.997566	1.628073	-1.221877
H	2.787874	1.982683	-0.799185
H	1.269852	2.251466	-0.984335
B	0.151848	-1.171026	-0.686064
F	-0.369090	-2.124204	0.176204
F	-0.858426	-0.333757	-1.158883
F	0.809897	-1.773524	-1.748184

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.033858
O2	H3	0.964656
O2	H6	0.988485
O4	H5	0.964272
O4	H7	0.963836
O8	H9	1.039497
O8	B16	1.508554
O10	H11	0.962782
O10	H12	0.963693
O13	H14	0.963848
O13	H15	0.987225
B16	F19	1.387131
B16	F17	1.386878
B16	F18	1.394715

Solvation input


CPCM Dielectric	-0.07365358Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43516650	Eh
Nuclear Repulsion	556.58146796	Eh
Electronic Energy	-1262.01663446	Eh
One Electron Energy	-2087.68091250	Eh
Two Electron Energy	825.66427804	Eh
Potential Energy	-1406.55020986	Eh
Kinetic Energy	701.11504336	Eh
Virial Ratio	2.00616179

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01416	-0.76164	-0.74748
y	15.49028	-11.68295	3.80733
z	8.29658	-7.38157	0.91501
μ [Debye]			10.13272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4351665	Eh
Dispersion correction	-0.00679002	Eh
Final Single Point Energy	-705.38148787	Eh
CPCM Dielectric	-0.07365358	Eh
Nuclear Repulsion	556.58146796	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF31_orca
H	1.557183	0.418287	-0.463834
O	0.262693	0.642087	2.199384
H	0.091129	1.567214	1.993253
O	-2.157382	-0.539168	2.373073
H	-2.544541	-0.289855	1.526827
H	-0.632150	0.236580	2.317120
H	-1.937442	-1.469421	2.257866
O	1.164620	-0.370002	0.077426
H	0.800451	0.035591	0.962879
O	-0.137159	3.065906	-0.396634
H	-0.411204	3.768212	-0.995884
H	-0.813499	2.388739	-0.496280
O	1.996045	1.636373	-1.213410
H	2.784971	1.989068	-0.787406
H	1.268586	2.259255	-0.973720
B	0.154339	-1.186405	-0.692182
F	-0.357340	-2.142985	0.174028
F	-0.865258	-0.359534	-1.161139
F	0.816207	-1.786421	-1.753287

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.033667
O2	H3	0.963216
O2	H6	0.989465
O4	H5	0.963422
O4	H7	0.962817
O8	H9	1.039784
O8	B16	1.509794
O10	H11	0.963034
O10	H12	0.962248
O13	H14	0.963472
O13	H15	0.987233
B16	F19	1.387095
B16	F17	1.388229
B16	F18	1.393992

Solvation input


CPCM Dielectric	-0.07421682Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43500156	Eh
Nuclear Repulsion	555.74810719	Eh
Electronic Energy	-1261.18310874	Eh
One Electron Energy	-2085.99744567	Eh
Two Electron Energy	824.81433693	Eh
Potential Energy	-1406.55210803	Eh
Kinetic Energy	701.11710647	Eh
Virial Ratio	2.00615859

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02652	-0.75282	-0.77934
y	15.62926	-11.80459	3.82467
z	8.32518	-7.42026	0.90492
μ [Debye]			10.18445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43500156	Eh
Dispersion correction	-0.00677397	Eh
Final Single Point Energy	-705.38155825	Eh
CPCM Dielectric	-0.07421682	Eh
Nuclear Repulsion	555.74810719	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF31_orca
H	1.552966	0.415436	-0.470042
O	0.266973	0.649161	2.189152
H	0.091464	1.571965	1.974257
O	-2.153649	-0.530283	2.372258
H	-2.560208	-0.276778	1.536008
H	-0.626452	0.241211	2.309976
H	-1.938930	-1.460980	2.249137
O	1.164080	-0.376083	0.068568
H	0.802017	0.031707	0.952715
O	-0.135128	3.077531	-0.387528
H	-0.415349	3.766601	-0.999690
H	-0.808726	2.394681	-0.471822
O	1.993973	1.644850	-1.204248
H	2.781587	1.993619	-0.772340
H	1.266698	2.266858	-0.961298
B	0.156299	-1.202105	-0.695724
F	-0.345525	-2.160114	0.176086
F	-0.871201	-0.384352	-1.160176
F	0.819357	-1.799396	-1.757218

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.033361
O2	H3	0.963613
O2	H6	0.989560
O4	H5	0.963779
O4	H7	0.963047
O8	H9	1.038797
O8	B16	1.510655
O10	H11	0.963371
O10	H12	0.962873
O13	H14	0.963598
O13	H15	0.987344
B16	F19	1.386785
B16	F17	1.389122
B16	F18	1.392908

Solvation input


CPCM Dielectric	-0.07459767Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43493865	Eh
Nuclear Repulsion	555.16893571	Eh
Electronic Energy	-1260.60387436	Eh
One Electron Energy	-2084.82478604	Eh
Two Electron Energy	824.22091168	Eh
Potential Energy	-1406.54893714	Eh
Kinetic Energy	701.11399849	Eh
Virial Ratio	2.00616296

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06451	-0.74994	-0.81444
y	15.75656	-11.92910	3.82746
z	8.33721	-7.43766	0.89956
μ [Debye]			10.20588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43493865	Eh
Dispersion correction	-0.00676536	Eh
Final Single Point Energy	-705.38159691	Eh
CPCM Dielectric	-0.07459767	Eh
Nuclear Repulsion	555.16893571	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF31_orca
H	1.543341	0.410434	-0.489857
O	0.270848	0.665071	2.162984
H	0.094436	1.584961	1.932750
O	-2.146345	-0.515526	2.368457
H	-2.588423	-0.246314	1.553819
H	-0.622195	0.258282	2.285913
H	-1.937137	-1.445003	2.221555
O	1.161782	-0.384354	0.047332
H	0.801581	0.031369	0.925245
O	-0.124797	3.101972	-0.362324
H	-0.431829	3.753966	-1.005697
H	-0.785747	2.397687	-0.399276
O	1.991007	1.663842	-1.187673
H	2.774334	2.000845	-0.737463
H	1.263435	2.282999	-0.937152
B	0.158980	-1.234854	-0.700145
F	-0.319317	-2.191268	0.189002
F	-0.886441	-0.440062	-1.158382
F	0.822726	-1.830506	-1.761043

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.032399
O2	H3	0.964534
O2	H6	0.988997
O4	H5	0.965165
O4	H7	0.963989
O8	H9	1.036003
O8	B16	1.512509
O10	H11	0.966071
O10	H12	0.966560
O13	H14	0.964293
O13	H15	0.987662
B16	F19	1.385953
B16	F17	1.390711
B16	F18	1.390892

Solvation input


CPCM Dielectric	-0.07572773Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43487720	Eh
Nuclear Repulsion	554.21975586	Eh
Electronic Energy	-1259.65463306	Eh
One Electron Energy	-2082.85087247	Eh
Two Electron Energy	823.19623940	Eh
Potential Energy	-1406.52488435	Eh
Kinetic Energy	701.09000715	Eh
Virial Ratio	2.00619731

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13058	-0.75245	-0.88303
y	16.02588	-12.19430	3.83158
z	8.33267	-7.44840	0.88427
μ [Debye]			10.24401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4348772	Eh
Dispersion correction	-0.00676284	Eh
Final Single Point Energy	-705.38157588	Eh
CPCM Dielectric	-0.07572773	Eh
Nuclear Repulsion	554.21975586	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF31_orca
H	1.546222	0.411031	-0.487599
O	0.267694	0.661417	2.165922
H	0.093893	1.582783	1.939909
O	-2.148665	-0.520631	2.365633
H	-2.575935	-0.251366	1.545286
H	-0.625845	0.256189	2.287766
H	-1.933483	-1.448741	2.220578
O	1.163816	-0.382166	0.051799
H	0.803255	0.030532	0.931241
O	-0.127510	3.095805	-0.366447
H	-0.426111	3.759404	-0.997024
H	-0.794882	2.401804	-0.414995
O	1.990219	1.659145	-1.193262
H	2.774779	1.996026	-0.745548
H	1.263305	2.279155	-0.942522
B	0.158089	-1.228315	-0.695058
F	-0.322645	-2.182396	0.193681
F	-0.884704	-0.430199	-1.154444
F	0.818750	-1.825943	-1.756868

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.032640
O2	H3	0.964471
O2	H6	0.988670
O4	H5	0.963344
O4	H7	0.963708
O8	H9	1.036215
O8	B16	1.511704
O10	H11	0.962888
O10	H12	0.964043
O13	H14	0.964091
O13	H15	0.987769
B16	F19	1.386028
B16	F17	1.389688
B16	F18	1.391202

Solvation input


CPCM Dielectric	-0.07535797Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43498619	Eh
Nuclear Repulsion	554.70741378	Eh
Electronic Energy	-1260.14239997	Eh
One Electron Energy	-2083.82906364	Eh
Two Electron Energy	823.68666366	Eh
Potential Energy	-1406.54541433	Eh
Kinetic Energy	701.11042814	Eh
Virial Ratio	2.00616816

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10430	-0.74999	-0.85429
y	15.97913	-12.13599	3.84314
z	8.29732	-7.41604	0.88128
μ [Debye]			10.25456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43498619	Eh
Dispersion correction	-0.0067699	Eh
Final Single Point Energy	-705.38162741	Eh
CPCM Dielectric	-0.07535797	Eh
Nuclear Repulsion	554.70741378	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF31_orca
H	1.544046	0.408723	-0.498401
O	0.265542	0.665779	2.153234
H	0.095029	1.586591	1.922187
O	-2.144925	-0.523995	2.349699
H	-2.577259	-0.237381	1.538185
H	-0.628391	0.262672	2.273684
H	-1.922473	-1.446898	2.181617
O	1.168410	-0.384651	0.045989
H	0.810332	0.025869	0.926149
O	-0.123376	3.112217	-0.356123
H	-0.426620	3.764045	-0.994161
H	-0.798012	2.424746	-0.377604
O	1.983409	1.662833	-1.194742
H	2.768301	1.988354	-0.739079
H	1.258942	2.283396	-0.936022
B	0.158434	-1.241305	-0.682716
F	-0.306272	-2.187935	0.221301
F	-0.895515	-0.455967	-1.138306
F	0.810643	-1.843565	-1.746866

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.032911
O2	H3	0.964548
O2	H6	0.987988
O4	H5	0.963128
O4	H7	0.964099
O8	H9	1.035098
O8	B16	1.511595
O10	H11	0.961212
O10	H12	0.963437
O13	H14	0.964183
O13	H15	0.988376
B16	F19	1.385824
B16	F17	1.388995
B16	F18	1.391088

Solvation input


CPCM Dielectric	-0.07565771Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43511634	Eh
Nuclear Repulsion	554.89530567	Eh
Electronic Energy	-1260.33042201	Eh
One Electron Energy	-2084.17127443	Eh
Two Electron Energy	823.84085242	Eh
Potential Energy	-1406.55583571	Eh
Kinetic Energy	701.12071937	Eh
Virial Ratio	2.00615357

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10375	-0.75114	-0.85489
y	16.10250	-12.23224	3.87026
z	8.17335	-7.31746	0.85590
μ [Debye]			10.30676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43511634	Eh
Dispersion correction	-0.00678076	Eh
Final Single Point Energy	-705.38163004	Eh
CPCM Dielectric	-0.07565771	Eh
Nuclear Repulsion	554.89530567	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF31_orca
H	1.543365	0.409537	-0.498080
O	0.265865	0.664226	2.156316
H	0.094485	1.584446	1.924889
O	-2.144637	-0.528696	2.335442
H	-2.572080	-0.238551	1.522738
H	-0.627512	0.258520	2.274271
H	-1.917853	-1.448960	2.161947
O	1.170974	-0.383614	0.049924
H	0.813750	0.025921	0.931375
O	-0.120901	3.119701	-0.353552
H	-0.424847	3.769046	-0.995504
H	-0.798625	2.435096	-0.366650
O	1.977605	1.658720	-1.201673
H	2.764376	1.984349	-0.750346
H	1.254538	2.280476	-0.942627
B	0.157931	-1.240851	-0.672157
F	-0.304829	-2.184654	0.234786
F	-0.896922	-0.454790	-1.125423
F	0.805572	-1.846404	-1.737655

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.033476
O2	H3	0.964227
O2	H6	0.988248
O4	H5	0.963005
O4	H7	0.963544
O8	H9	1.035511
O8	B16	1.510799
O10	H11	0.962359
O10	H12	0.963413
O13	H14	0.963711
O13	H15	0.988186
B16	F19	1.386153
B16	F17	1.388329
B16	F18	1.391423

Solvation input


CPCM Dielectric	-0.07557349Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43524144	Eh
Nuclear Repulsion	555.28997704	Eh
Electronic Energy	-1260.72521848	Eh
One Electron Energy	-2084.95522296	Eh
Two Electron Energy	824.23000449	Eh
Potential Energy	-1406.56079167	Eh
Kinetic Energy	701.12555023	Eh
Virial Ratio	2.00614682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08969	-0.75235	-0.84204
y	16.10019	-12.22427	3.87591
z	8.07847	-7.24471	0.83376
μ [Debye]			10.30193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43524144	Eh
Dispersion correction	-0.00679125	Eh
Final Single Point Energy	-705.38164144	Eh
CPCM Dielectric	-0.07557349	Eh
Nuclear Repulsion	555.28997704	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF31_orca
H	1.543365	0.409537	-0.498080
O	0.265865	0.664226	2.156316
H	0.094485	1.584446	1.924889
O	-2.144637	-0.528696	2.335442
H	-2.572080	-0.238551	1.522738
H	-0.627512	0.258520	2.274271
H	-1.917853	-1.448960	2.161947
O	1.170974	-0.383614	0.049924
H	0.813750	0.025921	0.931375
O	-0.120901	3.119701	-0.353552
H	-0.424847	3.769046	-0.995504
H	-0.798625	2.435096	-0.366650
O	1.977605	1.658720	-1.201673
H	2.764376	1.984349	-0.750346
H	1.254538	2.280476	-0.942627
B	0.157931	-1.240851	-0.672157
F	-0.304829	-2.184654	0.234786
F	-0.896922	-0.454790	-1.125423
F	0.805572	-1.846404	-1.737655

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.033476
O2	H3	0.964227
O2	H6	0.988248
O4	H5	0.963005
O4	H7	0.963544
O8	H9	1.035511
O8	B16	1.510799
O10	H11	0.962359
O10	H12	0.963413
O13	H14	0.963711
O13	H15	0.988186
B16	F19	1.386153
B16	F17	1.388329
B16	F18	1.391423

Solvation input


CPCM Dielectric	-0.07557426Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43522567	Eh
Nuclear Repulsion	555.28997704	Eh
Electronic Energy	-1260.72520271	Eh
One Electron Energy	-2084.95403005	Eh
Two Electron Energy	824.22882734	Eh
Potential Energy	-1406.55971592	Eh
Kinetic Energy	701.12449025	Eh
Virial Ratio	2.00614832

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08969	-0.75227	-0.84196
y	16.10019	-12.22435	3.87583
z	8.07847	-7.24444	0.83403
μ [Debye]			10.30184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43522567	Eh
Dispersion correction	-0.00679125	Eh
Final Single Point Energy	-705.38162567	Eh
CPCM Dielectric	-0.07557426	Eh
Nuclear Repulsion	555.28997704	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