/7H2O/7H2O-BF3/water CONF60

Title:	/7H2O/7H2O-BF3/water CONF60_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496451
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 CONF60_orca
O	0.575405	1.790608	1.185590
H	0.976217	1.056812	1.803469
H	1.285391	2.099233	0.493311
H	1.987263	-0.599577	2.110067
O	1.210806	-0.963846	-3.078582
H	0.376892	-1.299009	-3.426655
O	-1.227482	0.658780	-0.262673
H	-0.174134	1.363581	0.650676
H	1.222900	-1.275117	-2.164224
H	-2.075643	1.117109	-0.238492
O	1.498364	-0.000389	2.686735
H	0.715076	-0.526652	2.991183
O	-0.666117	-1.404948	3.436898
H	-0.392773	-2.329427	3.489526
H	-1.220123	-1.361366	2.642686
O	2.187541	2.494028	-0.612836
H	1.645010	2.215396	-1.397344
H	2.209458	3.457215	-0.645733
O	0.519504	1.646804	-2.516534
H	-0.197478	1.446228	-1.897021
H	0.827680	0.757743	-2.793913
B	-1.357193	-0.793049	-0.161514
F	-1.991276	-1.336522	-1.280099
F	-0.070570	-1.330612	-0.042171
F	-2.119141	-1.152944	0.982378

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	H2	1.039654
O1	H3	1.038547
O1	H8	1.015034
H4	O11	0.964673
O5	H9	0.965964
O5	H6	0.963795
O7	H10	0.964379
O7	B22	1.461118
O11	H12	0.991555
O13	H15	0.969327
O13	H14	0.965478
O16	H18	0.963998
O16	H17	0.993694
O19	H21	0.980990
O19	H20	0.968551
B22	F25	1.420767
B22	F24	1.399505
B22	F23	1.395943

Solvation input


CPCM Dielectric	-0.07148990Eh
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	-858.02103562	Eh
Nuclear Repulsion	793.22035904	Eh
Electronic Energy	-1651.24139466	Eh
One Electron Energy	-2769.66115625	Eh
Two Electron Energy	1118.41976158	Eh
Potential Energy	-1710.69838799	Eh
Kinetic Energy	852.67735237	Eh
Virial Ratio	2.00626695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.76741	-11.85600	0.91141
y	10.31749	-9.54521	0.77228
z	1.62452	-1.07244	0.55207
μ [Debye]			3.34503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02103562	Eh
Dispersion correction	-0.00964342	Eh
Final Single Point Energy	-857.94759436	Eh
CPCM Dielectric	-0.0714899	Eh
Nuclear Repulsion	793.22035904	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF60_orca
O	0.573529	1.793027	1.186696
H	0.974572	1.057390	1.801704
H	1.283518	2.099804	0.494045
H	1.990382	-0.600757	2.110733
O	1.212546	-0.965829	-3.076313
H	0.380024	-1.298265	-3.428132
O	-1.226844	0.656309	-0.261462
H	-0.175966	1.365142	0.651991
H	1.215643	-1.275041	-2.163759
H	-2.074762	1.114391	-0.238186
O	1.497266	-0.001625	2.683214
H	0.715202	-0.529915	2.986305
O	-0.665554	-1.403407	3.439380
H	-0.389683	-2.325305	3.482963
H	-1.221732	-1.355863	2.647986
O	2.187905	2.493456	-0.610910
H	1.647569	2.211989	-1.396304
H	2.207286	3.456531	-0.646775
O	0.523019	1.648071	-2.517181
H	-0.197305	1.453976	-1.899807
H	0.828209	0.756745	-2.787998
B	-1.357269	-0.794782	-0.161580
F	-1.993245	-1.336580	-1.280358
F	-0.071384	-1.333101	-0.044435
F	-2.117339	-1.156289	0.982903

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	H2	1.039342
O1	H3	1.038249
O1	H8	1.015253
H4	O11	0.964291
O5	H9	0.963523
O5	H6	0.963007
O7	H10	0.964026
O7	B22	1.460360
O11	H12	0.991251
O13	H15	0.968452
O13	H14	0.963276
O16	H18	0.963937
O16	H17	0.993997
O19	H21	0.980278
O19	H20	0.968344
B22	F25	1.420646
B22	F24	1.398932
B22	F23	1.396308

Solvation input


CPCM Dielectric	-0.07161498Eh
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	-858.02105929	Eh
Nuclear Repulsion	793.23083426	Eh
Electronic Energy	-1651.25189355	Eh
One Electron Energy	-2769.66144230	Eh
Two Electron Energy	1118.40954875	Eh
Potential Energy	-1710.72024747	Eh
Kinetic Energy	852.69918818	Eh
Virial Ratio	2.00624121

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.76386	-11.86047	0.90340
y	10.33929	-9.55282	0.78647
z	1.62210	-1.07868	0.54342
μ [Debye]			3.34318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02105929	Eh
Dispersion correction	-0.00964357	Eh
Final Single Point Energy	-857.94768677	Eh
CPCM Dielectric	-0.07161498	Eh
Nuclear Repulsion	793.23083426	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF60_orca
O	0.570345	1.795862	1.188680
H	0.973590	1.059407	1.800674
H	1.279801	2.101725	0.495349
H	1.988418	-0.606102	2.104870
O	1.212636	-0.966227	-3.073139
H	0.381731	-1.299206	-3.427266
O	-1.226484	0.652702	-0.259009
H	-0.178113	1.364676	0.654797
H	1.211921	-1.277130	-2.162142
H	-2.074369	1.110572	-0.238062
O	1.499336	-0.003627	2.676811
H	0.716043	-0.527405	2.984105
O	-0.664126	-1.398699	3.440452
H	-0.386614	-2.319212	3.482569
H	-1.221102	-1.352496	2.650222
O	2.188158	2.490371	-0.608551
H	1.646228	2.213569	-1.394744
H	2.210157	3.453437	-0.643287
O	0.526563	1.651439	-2.518273
H	-0.195476	1.458855	-1.903135
H	0.830494	0.760035	-2.788239
B	-1.357806	-0.797604	-0.161822
F	-1.995421	-1.336225	-1.281895
F	-0.073045	-1.337639	-0.046559
F	-2.117277	-1.161011	0.982304

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	H2	1.038994
O1	H3	1.038069
O1	H8	1.015452
H4	O11	0.963999
O5	H9	0.962589
O5	H6	0.962644
O7	H10	0.963843
O7	B22	1.459479
O11	H12	0.991121
O13	H15	0.967895
O13	H14	0.962357
O16	H18	0.963943
O16	H17	0.994187
O19	H21	0.979723
O19	H20	0.967897
B22	F25	1.420523
B22	F24	1.398404
B22	F23	1.396864

Solvation input


CPCM Dielectric	-0.07163679Eh
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	-858.02105575	Eh
Nuclear Repulsion	793.22183836	Eh
Electronic Energy	-1651.24289412	Eh
One Electron Energy	-2769.63326956	Eh
Two Electron Energy	1118.39037544	Eh
Potential Energy	-1710.72762445	Eh
Kinetic Energy	852.70656870	Eh
Virial Ratio	2.00623249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.76784	-11.87007	0.89777
y	10.36703	-9.57002	0.79701
z	1.62846	-1.08699	0.54147
μ [Debye]			3.34746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02105575	Eh
Dispersion correction	-0.00964253	Eh
Final Single Point Energy	-857.94774819	Eh
CPCM Dielectric	-0.07163679	Eh
Nuclear Repulsion	793.22183836	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF60_orca
O	0.568234	1.796741	1.189619
H	0.971366	1.058957	1.799765
H	1.278915	2.100953	0.496818
H	1.993127	-0.603500	2.102189
O	1.211908	-0.967404	-3.072058
H	0.379696	-1.298730	-3.424943
O	-1.226813	0.651005	-0.258342
H	-0.179850	1.365371	0.655181
H	1.210415	-1.276560	-2.160045
H	-2.074913	1.108562	-0.238619
O	1.499541	-0.004717	2.674253
H	0.717992	-0.532720	2.978440
O	-0.663705	-1.395997	3.441843
H	-0.387115	-2.317187	3.482700
H	-1.221229	-1.348519	2.651948
O	2.188938	2.490977	-0.605490
H	1.651598	2.207729	-1.392830
H	2.204766	3.454045	-0.644272
O	0.530178	1.654122	-2.518900
H	-0.193288	1.463228	-1.905111
H	0.832074	0.762092	-2.789017
B	-1.358315	-0.798997	-0.161753
F	-1.996081	-1.337175	-1.282317
F	-0.073888	-1.339551	-0.046529
F	-2.117959	-1.162667	0.982170

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	H2	1.038806
O1	H3	1.038068
O1	H8	1.015546
H4	O11	0.964067
O5	H9	0.962989
O5	H6	0.962747
O7	H10	0.963857
O7	B22	1.459153
O11	H12	0.991028
O13	H15	0.967999
O13	H14	0.962685
O16	H18	0.963978
O16	H17	0.994418
O19	H21	0.979705
O19	H20	0.967771
B22	F25	1.420519
B22	F24	1.398295
B22	F23	1.397156

Solvation input


CPCM Dielectric	-0.07174780Eh
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	-858.02086194	Eh
Nuclear Repulsion	793.13722435	Eh
Electronic Energy	-1651.15808629	Eh
One Electron Energy	-2769.45307265	Eh
Two Electron Energy	1118.29498636	Eh
Potential Energy	-1710.72335205	Eh
Kinetic Energy	852.70249012	Eh
Virial Ratio	2.00623708

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.77190	-11.87600	0.89590
y	10.37770	-9.57939	0.79831
z	1.62314	-1.09070	0.53244
μ [Debye]			3.33687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02086194	Eh
Dispersion correction	-0.00964181	Eh
Final Single Point Energy	-857.94760152	Eh
CPCM Dielectric	-0.0717478	Eh
Nuclear Repulsion	793.13722435	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF60_orca
O	0.568107	1.795568	1.189010
H	0.971889	1.057516	1.798549
H	1.278527	2.100907	0.496344
H	1.991808	-0.604114	2.101346
O	1.212219	-0.968107	-3.071116
H	0.380005	-1.298203	-3.425945
O	-1.227493	0.651364	-0.258935
H	-0.180267	1.365142	0.654307
H	1.208844	-1.276495	-2.158197
H	-2.075787	1.108738	-0.238703
O	1.500254	-0.004489	2.674504
H	0.718101	-0.531035	2.980218
O	-0.663052	-1.396683	3.442168
H	-0.385922	-2.318415	3.481341
H	-1.221527	-1.347707	2.652591
O	2.188116	2.490463	-0.606350
H	1.648177	2.212496	-1.393628
H	2.208953	3.453559	-0.641707
O	0.529924	1.653456	-2.520765
H	-0.193637	1.463740	-1.906455
H	0.834541	0.760695	-2.786252
B	-1.358514	-0.798917	-0.161706
F	-1.996013	-1.337924	-1.281897
F	-0.073626	-1.338974	-0.046455
F	-2.118031	-1.162522	0.982433

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	H2	1.038893
O1	H3	1.038130
O1	H8	1.015499
H4	O11	0.964202
O5	H9	0.963606
O5	H6	0.963041
O7	H10	0.963952
O7	B22	1.459430
O11	H12	0.991199
O13	H15	0.968362
O13	H14	0.963289
O16	H18	0.963970
O16	H17	0.994287
O19	H21	0.979947
O19	H20	0.967941
B22	F25	1.420609
B22	F24	1.398528
B22	F23	1.397055

Solvation input


CPCM Dielectric	-0.07179451Eh
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	-858.02093355	Eh
Nuclear Repulsion	793.11115849	Eh
Electronic Energy	-1651.13209205	Eh
One Electron Energy	-2769.40428334	Eh
Two Electron Energy	1118.27219129	Eh
Potential Energy	-1710.71851578	Eh
Kinetic Energy	852.69758223	Eh
Virial Ratio	2.00624295

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.77197	-11.87640	0.89557
y	10.38287	-9.57686	0.80601
z	1.62498	-1.08772	0.53726
μ [Debye]			3.35319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02093355	Eh
Dispersion correction	-0.00964172	Eh
Final Single Point Energy	-857.94766682	Eh
CPCM Dielectric	-0.07179451	Eh
Nuclear Repulsion	793.11115849	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF60_orca
O	0.567251	1.795601	1.189052
H	0.972450	1.058939	1.799422
H	1.277399	2.101687	0.496417
H	1.989454	-0.606622	2.098922
O	1.212409	-0.967689	-3.067949
H	0.382318	-1.298782	-3.426920
O	-1.227763	0.650713	-0.258015
H	-0.180422	1.363519	0.654683
H	1.206141	-1.277388	-2.155564
H	-2.075963	1.108333	-0.238305
O	1.501703	-0.004688	2.672881
H	0.718335	-0.527780	2.981827
O	-0.661857	-1.396249	3.441970
H	-0.383361	-2.317563	3.480618
H	-1.221581	-1.347909	2.653227
O	2.188872	2.491237	-0.604476
H	1.651347	2.210336	-1.392300
H	2.207664	3.454326	-0.641712
O	0.533286	1.654185	-2.520175
H	-0.194192	1.466786	-1.909707
H	0.832270	0.760508	-2.788843
B	-1.359352	-0.799617	-0.161951
F	-1.997789	-1.336825	-1.282463
F	-0.074646	-1.340694	-0.048156
F	-2.118375	-1.164308	0.982213

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	H2	1.038946
O1	H3	1.038144
O1	H8	1.015510
H4	O11	0.964186
O5	H9	0.963535
O5	H6	0.963086
O7	H10	0.963975
O7	B22	1.459452
O11	H12	0.991332
O13	H15	0.968371
O13	H14	0.963262
O16	H18	0.963992
O16	H17	0.994236
O19	H21	0.979915
O19	H20	0.967995
B22	F25	1.420643
B22	F24	1.398636
B22	F23	1.397047

Solvation input


CPCM Dielectric	-0.07163453Eh
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	-858.02096845	Eh
Nuclear Repulsion	793.08020388	Eh
Electronic Energy	-1651.10117233	Eh
One Electron Energy	-2769.35211599	Eh
Two Electron Energy	1118.25094367	Eh
Potential Energy	-1710.71916371	Eh
Kinetic Energy	852.69819526	Eh
Virial Ratio	2.00624227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.77273	-11.88724	0.88549
y	10.38848	-9.58321	0.80528
z	1.62440	-1.09598	0.52842
μ [Debye]			3.32557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02096845	Eh
Dispersion correction	-0.00963984	Eh
Final Single Point Energy	-857.94772577	Eh
CPCM Dielectric	-0.07163453	Eh
Nuclear Repulsion	793.08020388	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF60_orca
O	0.566251	1.796257	1.189489
H	0.971638	1.058804	1.798646
H	1.276373	2.101764	0.496612
H	1.993163	-0.604812	2.098822
O	1.211839	-0.968854	-3.066857
H	0.380613	-1.298030	-3.424260
O	-1.228104	0.649640	-0.256484
H	-0.181616	1.364071	0.655260
H	1.205435	-1.277512	-2.154570
H	-2.076256	1.107274	-0.238320
O	1.501544	-0.005039	2.671583
H	0.719540	-0.531256	2.978116
O	-0.661553	-1.394950	3.442269
H	-0.383338	-2.315922	3.480944
H	-1.221298	-1.347023	2.653833
O	2.188430	2.490884	-0.604097
H	1.650694	2.211536	-1.392425
H	2.207831	3.453987	-0.640427
O	0.534849	1.654869	-2.522350
H	-0.192149	1.468085	-1.911612
H	0.836161	0.761053	-2.787506
B	-1.360239	-0.800464	-0.161963
F	-1.999038	-1.335955	-1.283247
F	-0.075960	-1.342383	-0.048660
F	-2.119207	-1.165971	0.981894

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	H2	1.038869
O1	H3	1.038117
O1	H8	1.015623
H4	O11	0.964091
O5	H9	0.963109
O5	H6	0.962824
O7	H10	0.963909
O7	B22	1.459176
O11	H12	0.991159
O13	H15	0.968113
O13	H14	0.962854
O16	H18	0.963983
O16	H17	0.994312
O19	H21	0.979798
O19	H20	0.967686
B22	F25	1.420576
B22	F24	1.398530
B22	F23	1.397173

Solvation input


CPCM Dielectric	-0.07175943Eh
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	-858.02093139	Eh
Nuclear Repulsion	793.03224916	Eh
Electronic Energy	-1651.05318055	Eh
One Electron Energy	-2769.24946375	Eh
Two Electron Energy	1118.19628320	Eh
Potential Energy	-1710.72317640	Eh
Kinetic Energy	852.70224501	Eh
Virial Ratio	2.00623745

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.78514	-11.89270	0.89244
y	10.39770	-9.58732	0.81038
z	1.62842	-1.09780	0.53062
μ [Debye]			3.34777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02093139	Eh
Dispersion correction	-0.00963831	Eh
Final Single Point Energy	-857.94773405	Eh
CPCM Dielectric	-0.07175943	Eh
Nuclear Repulsion	793.03224916	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF60_orca
O	0.566251	1.796257	1.189489
H	0.971638	1.058804	1.798646
H	1.276373	2.101764	0.496612
H	1.993163	-0.604812	2.098822
O	1.211839	-0.968854	-3.066857
H	0.380613	-1.298030	-3.424260
O	-1.228104	0.649640	-0.256484
H	-0.181616	1.364071	0.655260
H	1.205435	-1.277512	-2.154570
H	-2.076256	1.107274	-0.238320
O	1.501544	-0.005039	2.671583
H	0.719540	-0.531256	2.978116
O	-0.661553	-1.394950	3.442269
H	-0.383338	-2.315922	3.480944
H	-1.221298	-1.347023	2.653833
O	2.188430	2.490884	-0.604097
H	1.650694	2.211536	-1.392425
H	2.207831	3.453987	-0.640427
O	0.534849	1.654869	-2.522350
H	-0.192149	1.468085	-1.911612
H	0.836161	0.761053	-2.787506
B	-1.360239	-0.800464	-0.161963
F	-1.999038	-1.335955	-1.283247
F	-0.075960	-1.342383	-0.048660
F	-2.119207	-1.165971	0.981894

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	H2	1.038869
O1	H3	1.038117
O1	H8	1.015623
H4	O11	0.964091
O5	H9	0.963109
O5	H6	0.962824
O7	H10	0.963909
O7	B22	1.459176
O11	H12	0.991159
O13	H15	0.968113
O13	H14	0.962854
O16	H18	0.963983
O16	H17	0.994312
O19	H21	0.979798
O19	H20	0.967686
B22	F25	1.420576
B22	F24	1.398530
B22	F23	1.397173

Solvation input


CPCM Dielectric	-0.07173980Eh
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	-858.02090358	Eh
Nuclear Repulsion	793.03224916	Eh
Electronic Energy	-1651.05315274	Eh
One Electron Energy	-2769.24966321	Eh
Two Electron Energy	1118.19651047	Eh
Potential Energy	-1710.72296635	Eh
Kinetic Energy	852.70206277	Eh
Virial Ratio	2.00623763

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.78514	-11.89274	0.89240
y	10.39770	-9.58714	0.81057
z	1.62842	-1.09796	0.53046
μ [Debye]			3.34783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02090358	Eh
Dispersion correction	-0.00963831	Eh
Final Single Point Energy	-857.94770623	Eh
CPCM Dielectric	-0.0717398	Eh
Nuclear Repulsion	793.03224916	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