/7H2O/7H2O-BF3/water CONF101

Title:	/7H2O/7H2O-BF3/water CONF101_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496315
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/water CONF101_orca
O	0.611459	2.110420	0.850881
H	0.858458	1.460416	1.612993
H	1.405820	2.145314	0.175970
H	0.379660	0.362446	3.210364
O	1.066584	0.464754	-2.427324
H	1.365167	-0.435155	-2.171118
O	-1.273117	0.993552	-0.503085
H	-0.162455	1.685748	0.344565
H	0.222707	0.580596	-1.968368
H	-1.891223	1.687443	-0.756578
O	1.177108	0.450837	2.675886
H	1.240642	-0.396937	2.180616
O	1.919344	-2.041395	-1.668777
H	1.169545	-2.587250	-1.928660
H	1.845567	-1.992668	-0.700628
O	2.447525	2.093696	-0.855091
H	2.495163	2.956813	-1.281372
H	2.008925	1.494304	-1.518587
O	1.227795	-1.791627	1.118044
H	1.211942	-2.618559	1.613083
H	0.335489	-1.704462	0.747192
B	-1.948814	-0.183104	0.040247
F	-3.223171	-0.331363	-0.509638
F	-1.170624	-1.320758	-0.288465
F	-2.047648	-0.119140	1.436945

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.017666
O1	H2	1.031663
O1	H3	1.042944
H4	O11	0.964056
O5	H6	0.982156
O5	H9	0.967568
O7	H10	0.963223
O7	B22	1.461607
O11	H12	0.983895
O13	H15	0.972178
O13	H14	0.963169
O16	H17	0.963824
O16	H18	0.995926
O19	H20	0.963915
O19	H21	0.970226
B22	F24	1.417000
B22	F23	1.395830
B22	F25	1.401651

Solvation input


CPCM Dielectric	-0.07639464Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02503177	Eh
Nuclear Repulsion	804.37574785	Eh
Electronic Energy	-1662.40077962	Eh
One Electron Energy	-2791.82654551	Eh
Two Electron Energy	1129.42576589	Eh
Potential Energy	-1710.72137467	Eh
Kinetic Energy	852.69634290	Eh
Virial Ratio	2.00624922

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.06351	-18.75803	1.30548
y	4.11256	-3.65400	0.45857
z	-1.00642	2.01578	1.00936
μ [Debye]			4.35336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02503177	Eh
Dispersion correction	-0.01003102	Eh
Final Single Point Energy	-857.94833271	Eh
CPCM Dielectric	-0.07639464	Eh
Nuclear Repulsion	804.37574785	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF101_orca
O	0.612483	2.110432	0.850163
H	0.858842	1.458725	1.611167
H	1.406801	2.145562	0.174958
H	0.380395	0.363289	3.209349
O	1.070998	0.464917	-2.427695
H	1.369929	-0.434952	-2.171122
O	-1.275199	0.995440	-0.499360
H	-0.162492	1.687388	0.344122
H	0.226518	0.580074	-1.970401
H	-1.893453	1.689735	-0.753106
O	1.176960	0.448081	2.672525
H	1.235748	-0.400744	2.177696
O	1.922825	-2.039829	-1.666644
H	1.177878	-2.588286	-1.933412
H	1.841158	-1.995023	-0.699213
O	2.448334	2.098917	-0.856610
H	2.485509	2.960039	-1.288119
H	2.017086	1.489537	-1.516434
O	1.225094	-1.792205	1.119114
H	1.209883	-2.618126	1.614748
H	0.333689	-1.708507	0.746079
B	-1.950663	-0.181601	0.044097
F	-3.225071	-0.330120	-0.506603
F	-1.171558	-1.318646	-0.286466
F	-2.049842	-0.120184	1.440260

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.017659
O1	H2	1.031766
O1	H3	1.043109
H4	O11	0.964306
O5	H6	0.982321
O5	H9	0.967226
O7	H10	0.963676
O7	B22	1.461856
O11	H12	0.984284
O13	H15	0.971905
O13	H14	0.962765
O16	H17	0.963905
O16	H18	0.996337
O19	H20	0.963343
O19	H21	0.969930
B22	F24	1.417444
B22	F23	1.396225
B22	F25	1.401028

Solvation input


CPCM Dielectric	-0.07638863Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02501030	Eh
Nuclear Repulsion	804.23288189	Eh
Electronic Energy	-1662.25789220	Eh
One Electron Energy	-2791.54502960	Eh
Two Electron Energy	1129.28713740	Eh
Potential Energy	-1710.72217944	Eh
Kinetic Energy	852.69716913	Eh
Virial Ratio	2.00624822

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.07343	-18.77195	1.30149
y	4.09366	-3.65419	0.43946
z	-1.03952	2.03353	0.99401
μ [Debye]			4.30986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0250103	Eh
Dispersion correction	-0.01002619	Eh
Final Single Point Energy	-857.94836994	Eh
CPCM Dielectric	-0.07638863	Eh
Nuclear Repulsion	804.23288189	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF101_orca
O	0.613790	2.110090	0.848637
H	0.861356	1.456316	1.607763
H	1.406689	2.147006	0.171624
H	0.379381	0.361042	3.204922
O	1.077669	0.461391	-2.429645
H	1.377590	-0.437200	-2.169413
O	-1.278597	0.997815	-0.494516
H	-0.162779	1.687989	0.344066
H	0.232914	0.577331	-1.973772
H	-1.896974	1.692475	-0.747871
O	1.176180	0.444406	2.668009
H	1.233572	-0.404810	2.172520
O	1.928631	-2.040436	-1.664705
H	1.185727	-2.589879	-1.934218
H	1.842370	-1.995167	-0.697790
O	2.448278	2.101401	-0.859860
H	2.484853	2.965006	-1.286358
H	2.013500	1.497702	-1.522351
O	1.220922	-1.794154	1.119596
H	1.205197	-2.618925	1.616589
H	0.329344	-1.710829	0.747194
B	-1.953462	-0.179723	0.049081
F	-3.228124	-0.328521	-0.501959
F	-1.173469	-1.316351	-0.283049
F	-2.052697	-0.120080	1.444591

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.017753
O1	H2	1.031979
O1	H3	1.043263
H4	O11	0.964424
O5	H6	0.982415
O5	H9	0.966888
O7	H10	0.963915
O7	B22	1.462032
O11	H12	0.984871
O13	H15	0.971810
O13	H14	0.962513
O16	H17	0.963873
O16	H18	0.996182
O19	H20	0.963066
O19	H21	0.969813
B22	F24	1.417964
B22	F23	1.396621
B22	F25	1.400305

Solvation input


CPCM Dielectric	-0.07651891Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02490847	Eh
Nuclear Repulsion	804.03046644	Eh
Electronic Energy	-1662.05537492	Eh
One Electron Energy	-2791.14163011	Eh
Two Electron Energy	1129.08625520	Eh
Potential Energy	-1710.72281675	Eh
Kinetic Energy	852.69790828	Eh
Virial Ratio	2.00624723

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.09217	-18.79245	1.29972
y	4.08725	-3.64316	0.44409
z	-1.07803	2.06273	0.98470
μ [Debye]			4.29566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02490847	Eh
Dispersion correction	-0.01001936	Eh
Final Single Point Energy	-857.94834374	Eh
CPCM Dielectric	-0.07651891	Eh
Nuclear Repulsion	804.03046644	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF101_orca
O	0.613705	2.110238	0.847222
H	0.860705	1.455712	1.606288
H	1.406801	2.148475	0.170612
H	0.378724	0.355423	3.199280
O	1.086517	0.459679	-2.429561
H	1.384327	-0.440308	-2.171361
O	-1.282102	0.999551	-0.490711
H	-0.163087	1.687700	0.342880
H	0.240616	0.575340	-1.975991
H	-1.900272	1.694510	-0.742790
O	1.175387	0.440796	2.662821
H	1.234793	-0.407980	2.165866
O	1.933884	-2.041128	-1.664125
H	1.189800	-2.590580	-1.930758
H	1.851437	-1.994887	-0.696802
O	2.447772	2.108475	-0.861634
H	2.478124	2.970363	-1.292229
H	2.017479	1.499089	-1.521767
O	1.215879	-1.797444	1.118942
H	1.198865	-2.622259	1.616577
H	0.323582	-1.711472	0.748055
B	-1.956719	-0.177577	0.053742
F	-3.231946	-0.326284	-0.496339
F	-1.177140	-1.314976	-0.278013
F	-2.055259	-0.116588	1.448878

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.017991
O1	H2	1.032276
O1	H3	1.043199
H4	O11	0.964235
O5	H6	0.982514
O5	H9	0.966774
O7	H10	0.963663
O7	B22	1.461905
O11	H12	0.985350
O13	H15	0.971931
O13	H14	0.962627
O16	H17	0.963942
O16	H18	0.996132
O19	H20	0.963457
O19	H21	0.970125
B22	F24	1.418267
B22	F23	1.396749
B22	F25	1.399941

Solvation input


CPCM Dielectric	-0.07634909Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02488052	Eh
Nuclear Repulsion	803.78729481	Eh
Electronic Energy	-1661.81217533	Eh
One Electron Energy	-2790.65668614	Eh
Two Electron Energy	1128.84451081	Eh
Potential Energy	-1710.72227291	Eh
Kinetic Energy	852.69739239	Eh
Virial Ratio	2.00624781

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.12012	-18.81634	1.30378
y	4.06348	-3.63321	0.43027
z	-1.12189	2.09216	0.97027
μ [Debye]			4.27323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02488052	Eh
Dispersion correction	-0.01001211	Eh
Final Single Point Energy	-857.94838309	Eh
CPCM Dielectric	-0.07634909	Eh
Nuclear Repulsion	803.78729481	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF101_orca
O	0.613653	2.110292	0.846539
H	0.862459	1.453942	1.603655
H	1.405209	2.151167	0.168613
H	0.381077	0.357033	3.197328
O	1.091469	0.458241	-2.430856
H	1.392175	-0.440418	-2.170673
O	-1.285301	1.001180	-0.486824
H	-0.164260	1.688247	0.342998
H	0.245074	0.571936	-1.977814
H	-1.903538	1.696129	-0.737566
O	1.176545	0.438054	2.658638
H	1.230573	-0.411946	2.163061
O	1.939697	-2.039926	-1.660504
H	1.198841	-2.591047	-1.934326
H	1.850823	-1.997187	-0.693467
O	2.446345	2.112742	-0.863751
H	2.477382	2.973873	-1.295762
H	2.019327	1.501376	-1.524177
O	1.211288	-1.799892	1.119679
H	1.194480	-2.625326	1.617043
H	0.320501	-1.715757	0.743785
B	-1.959557	-0.175882	0.057543
F	-3.234813	-0.324838	-0.492099
F	-1.180003	-1.313146	-0.274821
F	-2.057571	-0.115000	1.452841

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.018246
O1	H2	1.032436
O1	H3	1.042984
H4	O11	0.964117
O5	H6	0.982704
O5	H9	0.966725
O7	H10	0.963350
O7	B22	1.461654
O11	H12	0.985401
O13	H15	0.972052
O13	H14	0.963110
O16	H17	0.963921
O16	H18	0.996130
O19	H20	0.963844
O19	H21	0.970503
B22	F24	1.418288
B22	F23	1.396629
B22	F25	1.400061

Solvation input


CPCM Dielectric	-0.07631620Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02479217	Eh
Nuclear Repulsion	803.59869518	Eh
Electronic Energy	-1661.62348736	Eh
One Electron Energy	-2790.29056556	Eh
Two Electron Energy	1128.66707820	Eh
Potential Energy	-1710.72067985	Eh
Kinetic Energy	852.69588767	Eh
Virial Ratio	2.00624948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.14412	-18.83570	1.30842
y	4.04543	-3.62663	0.41881
z	-1.16165	2.11239	0.95074
μ [Debye]			4.24661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02479217	Eh
Dispersion correction	-0.01000432	Eh
Final Single Point Energy	-857.9483384	Eh
CPCM Dielectric	-0.0763162	Eh
Nuclear Repulsion	803.59869518	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF101_orca
O	0.614159	2.110087	0.846380
H	0.861632	1.453776	1.603898
H	1.406163	2.149054	0.169018
H	0.380468	0.355241	3.196002
O	1.091902	0.457510	-2.431329
H	1.391545	-0.440709	-2.168279
O	-1.285421	1.001374	-0.486431
H	-0.164409	1.689436	0.342594
H	0.244586	0.572617	-1.980456
H	-1.903979	1.696318	-0.737061
O	1.176862	0.438257	2.658883
H	1.232863	-0.410933	2.162392
O	1.940287	-2.040981	-1.660074
H	1.198621	-2.591352	-1.932210
H	1.850925	-1.995038	-0.693339
O	2.446922	2.112611	-0.864421
H	2.476353	2.974804	-1.294466
H	2.019653	1.501593	-1.525039
O	1.211157	-1.800761	1.118110
H	1.193649	-2.625008	1.616863
H	0.319774	-1.714810	0.744449
B	-1.959620	-0.175727	0.057710
F	-3.234497	-0.325086	-0.492356
F	-1.179756	-1.312458	-0.275141
F	-2.057965	-0.115967	1.453394

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.018291
O1	H2	1.032386
O1	H3	1.042884
H4	O11	0.964174
O5	H6	0.982740
O5	H9	0.966685
O7	H10	0.963523
O7	B22	1.461575
O11	H12	0.985273
O13	H15	0.971943
O13	H14	0.962826
O16	H17	0.963941
O16	H18	0.996152
O19	H20	0.963558
O19	H21	0.970347
B22	F24	1.418145
B22	F23	1.396493
B22	F25	1.400420

Solvation input


CPCM Dielectric	-0.07634314Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02485644	Eh
Nuclear Repulsion	803.57202699	Eh
Electronic Energy	-1661.59688343	Eh
One Electron Energy	-2790.22959177	Eh
Two Electron Energy	1128.63270834	Eh
Potential Energy	-1710.72226378	Eh
Kinetic Energy	852.69740734	Eh
Virial Ratio	2.00624776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.14015	-18.83779	1.30237
y	4.05089	-3.62431	0.42658
z	-1.15892	2.11371	0.95479
μ [Debye]			4.24545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02485644	Eh
Dispersion correction	-0.01000463	Eh
Final Single Point Energy	-857.94841278	Eh
CPCM Dielectric	-0.07634314	Eh
Nuclear Repulsion	803.57202699	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF101_orca
O	0.615210	2.108993	0.845070
H	0.864890	1.450309	1.599984
H	1.405444	2.150391	0.166141
H	0.380437	0.351040	3.190136
O	1.101307	0.454231	-2.432807
H	1.398671	-0.443268	-2.164313
O	-1.289742	1.004352	-0.481621
H	-0.165339	1.690047	0.342393
H	0.250134	0.570331	-1.990056
H	-1.909184	1.699951	-0.729325
O	1.177988	0.434714	2.654606
H	1.233946	-0.413650	2.156454
O	1.947628	-2.041805	-1.655785
H	1.208583	-2.593870	-1.930220
H	1.852818	-1.993940	-0.689728
O	2.447528	2.118933	-0.867443
H	2.467560	2.981957	-1.296615
H	2.023518	1.504013	-1.526545
O	1.205342	-1.805619	1.114999
H	1.184656	-2.627199	1.617176
H	0.313343	-1.715062	0.744272
B	-1.962706	-0.173132	0.062556
F	-3.237803	-0.323159	-0.486504
F	-1.182349	-1.308961	-0.272527
F	-2.060001	-0.115777	1.458803

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.018556
O1	H2	1.032521
O1	H3	1.042654
H4	O11	0.964304
O5	H6	0.982863
O5	H9	0.966438
O7	H10	0.963807
O7	B22	1.461327
O11	H12	0.985397
O13	H15	0.971878
O13	H14	0.962433
O16	H17	0.964054
O16	H18	0.996156
O19	H20	0.963122
O19	H21	0.970207
B22	F24	1.418219
B22	F23	1.396369
B22	F25	1.400807

Solvation input


CPCM Dielectric	-0.07637048Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02478876	Eh
Nuclear Repulsion	803.30973351	Eh
Electronic Energy	-1661.33452227	Eh
One Electron Energy	-2789.69712024	Eh
Two Electron Energy	1128.36259797	Eh
Potential Energy	-1710.72280628	Eh
Kinetic Energy	852.69801752	Eh
Virial Ratio	2.00624696

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.15312	-18.86376	1.28935
y	4.03686	-3.60831	0.42855
z	-1.20100	2.14414	0.94314
μ [Debye]			4.20404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02478876	Eh
Dispersion correction	-0.00999719	Eh
Final Single Point Energy	-857.94842085	Eh
CPCM Dielectric	-0.07637048	Eh
Nuclear Repulsion	803.30973351	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF101_orca
O	0.615210	2.108993	0.845070
H	0.864890	1.450309	1.599984
H	1.405444	2.150391	0.166141
H	0.380437	0.351040	3.190136
O	1.101307	0.454231	-2.432807
H	1.398671	-0.443268	-2.164313
O	-1.289742	1.004352	-0.481621
H	-0.165339	1.690047	0.342393
H	0.250134	0.570331	-1.990056
H	-1.909184	1.699951	-0.729325
O	1.177988	0.434714	2.654606
H	1.233946	-0.413650	2.156454
O	1.947628	-2.041805	-1.655785
H	1.208583	-2.593870	-1.930220
H	1.852818	-1.993940	-0.689728
O	2.447528	2.118933	-0.867443
H	2.467560	2.981957	-1.296615
H	2.023518	1.504013	-1.526545
O	1.205342	-1.805619	1.114999
H	1.184656	-2.627199	1.617176
H	0.313343	-1.715062	0.744272
B	-1.962706	-0.173132	0.062556
F	-3.237803	-0.323159	-0.486504
F	-1.182349	-1.308961	-0.272527
F	-2.060001	-0.115777	1.458803

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.018556
O1	H2	1.032521
O1	H3	1.042654
H4	O11	0.964304
O5	H6	0.982863
O5	H9	0.966438
O7	H10	0.963807
O7	B22	1.461327
O11	H12	0.985397
O13	H15	0.971878
O13	H14	0.962433
O16	H17	0.964054
O16	H18	0.996156
O19	H20	0.963122
O19	H21	0.970207
B22	F24	1.418219
B22	F23	1.396369
B22	F25	1.400807

Solvation input


CPCM Dielectric	-0.07637040Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02478936	Eh
Nuclear Repulsion	803.30973351	Eh
Electronic Energy	-1661.33452288	Eh
One Electron Energy	-2789.69713481	Eh
Two Electron Energy	1128.36261193	Eh
Potential Energy	-1710.72280310	Eh
Kinetic Energy	852.69801373	Eh
Virial Ratio	2.00624697

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.15312	-18.86370	1.28941
y	4.03686	-3.60852	0.42834
z	-1.20100	2.14402	0.94302
μ [Debye]			4.20385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02478936	Eh
Dispersion correction	-0.00999719	Eh
Final Single Point Energy	-857.94842145	Eh
CPCM Dielectric	-0.0763704	Eh
Nuclear Repulsion	803.30973351	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