/7H2O/7H2O-BF3/water CONF135

Title:	/7H2O/7H2O-BF3/water CONF135_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496365
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 CONF135_orca
O	0.994458	1.827502	-0.913265
H	1.462179	1.830497	0.008746
H	1.548633	1.229057	-1.559911
H	2.303301	0.882106	1.531183
O	-0.080691	2.246655	2.943852
H	-0.741522	1.625930	2.609248
O	-1.161586	0.534402	-0.557323
H	0.102054	1.349670	-0.771005
H	-0.409594	3.111127	2.674856
H	-1.955928	0.993394	-0.850181
O	2.060588	1.802456	1.374253
H	1.298794	1.968568	1.984152
O	-1.010911	-2.774465	-2.267850
H	-1.534639	-2.374256	-1.563427
H	-1.005361	-3.712069	-2.050405
O	2.256925	0.314748	-2.463850
H	3.200805	0.392320	-2.284056
H	1.997619	-0.583518	-2.122310
O	1.486190	-1.993546	-1.412565
H	0.620504	-2.266189	-1.786348
H	1.266938	-1.708520	-0.518614
B	-1.386811	-0.331518	0.583975
F	-2.223933	-1.411031	0.238512
F	-0.147248	-0.827328	1.012041
F	-1.997580	0.354141	1.660232

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	1.022226
O1	H2	1.033865
O1	H3	1.040864
H4	O11	0.964666
O5	H6	0.966414
O5	H9	0.963249
O7	H10	0.963026
O7	B22	1.450209
O11	H12	0.989899
O13	H15	0.962504
O13	H14	0.964712
O16	H17	0.963978
O16	H18	0.995375
O19	H20	0.981560
O19	H21	0.963566
B22	F25	1.414742
B22	F23	1.409066
B22	F24	1.401993

Solvation input


CPCM Dielectric	-0.07260560Eh
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	-858.02065469	Eh
Nuclear Repulsion	793.36770961	Eh
Electronic Energy	-1651.38836430	Eh
One Electron Energy	-2770.20020841	Eh
Two Electron Energy	1118.81184411	Eh
Potential Energy	-1710.72660412	Eh
Kinetic Energy	852.70594943	Eh
Virial Ratio	2.00623275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.66648	-12.48747	1.17901
y	4.85929	-3.93930	0.91999
z	-7.80152	7.42322	-0.37830
μ [Debye]			3.92094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02065469	Eh
Dispersion correction	-0.00958442	Eh
Final Single Point Energy	-857.94793433	Eh
CPCM Dielectric	-0.0726056	Eh
Nuclear Repulsion	793.36770961	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF135_orca
O	0.994681	1.827109	-0.912908
H	1.463193	1.829925	0.008674
H	1.548157	1.228676	-1.560097
H	2.311417	0.888944	1.533199
O	-0.082564	2.247755	2.944847
H	-0.740476	1.624350	2.609955
O	-1.161491	0.535411	-0.556295
H	0.102527	1.349580	-0.769367
H	-0.410709	3.109723	2.668421
H	-1.955494	0.995939	-0.847811
O	2.059345	1.805996	1.375124
H	1.295553	1.965428	1.984061
O	-1.011536	-2.772850	-2.267529
H	-1.536246	-2.373875	-1.563095
H	-1.007288	-3.711479	-2.052444
O	2.256522	0.314028	-2.463826
H	3.200508	0.392559	-2.285421
H	1.998356	-0.584119	-2.121137
O	1.486097	-1.994722	-1.413076
H	0.619495	-2.266442	-1.785338
H	1.269273	-1.711939	-0.517842
B	-1.386871	-0.332210	0.583640
F	-2.224278	-1.410834	0.236415
F	-0.147432	-0.828803	1.010913
F	-1.997556	0.352000	1.660883

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	1.022045
O1	H2	1.033840
O1	H3	1.040822
H4	O11	0.964112
O5	H6	0.966248
O5	H9	0.962850
O7	H10	0.963072
O7	B22	1.450177
O11	H12	0.989748
O13	H15	0.962966
O13	H14	0.964743
O16	H17	0.963901
O16	H18	0.995366
O19	H20	0.981534
O19	H21	0.963547
B22	F25	1.414755
B22	F23	1.408987
B22	F24	1.401919

Solvation input


CPCM Dielectric	-0.07269778Eh
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	-858.02061234	Eh
Nuclear Repulsion	793.34082187	Eh
Electronic Energy	-1651.36143421	Eh
One Electron Energy	-2770.14733535	Eh
Two Electron Energy	1118.78590114	Eh
Potential Energy	-1710.72894068	Eh
Kinetic Energy	852.70832834	Eh
Virial Ratio	2.00622990

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.67457	-12.48464	1.18993
y	4.86195	-3.94886	0.91309
z	-7.79883	7.41718	-0.38165
μ [Debye]			3.93389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02061234	Eh
Dispersion correction	-0.00958219	Eh
Final Single Point Energy	-857.9478984	Eh
CPCM Dielectric	-0.07269778	Eh
Nuclear Repulsion	793.34082187	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF135_orca
O	0.994704	1.827041	-0.912844
H	1.462935	1.831869	0.008924
H	1.548729	1.228078	-1.559013
H	2.307923	0.888189	1.534133
O	-0.082070	2.245913	2.943090
H	-0.741197	1.623831	2.608338
O	-1.161405	0.535241	-0.555993
H	0.102705	1.349326	-0.768825
H	-0.411336	3.108849	2.671221
H	-1.955318	0.996071	-0.847301
O	2.060946	1.806177	1.374560
H	1.298158	1.971457	1.983193
O	-1.011677	-2.772906	-2.268310
H	-1.536028	-2.373036	-1.564094
H	-1.007350	-3.711284	-2.052073
O	2.256410	0.313941	-2.463783
H	3.200379	0.391548	-2.284997
H	1.997232	-0.584349	-2.122152
O	1.486449	-1.995468	-1.413244
H	0.620099	-2.267912	-1.785717
H	1.269179	-1.712316	-0.518267
B	-1.386840	-0.332376	0.583923
F	-2.224168	-1.411078	0.236830
F	-0.147416	-0.828678	1.011428
F	-1.997859	0.351954	1.660900

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	1.022064
O1	H2	1.033886
O1	H3	1.040786
H4	O11	0.963931
O5	H6	0.966175
O5	H9	0.962802
O7	H10	0.963080
O7	B22	1.450169
O11	H12	0.989746
O13	H15	0.962980
O13	H14	0.964759
O16	H17	0.963880
O16	H18	0.995394
O19	H20	0.981593
O19	H21	0.963517
B22	F25	1.414755
B22	F23	1.408968
B22	F24	1.401873

Solvation input


CPCM Dielectric	-0.07262501Eh
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	-858.02064231	Eh
Nuclear Repulsion	793.33651149	Eh
Electronic Energy	-1651.35715380	Eh
One Electron Energy	-2770.14075571	Eh
Two Electron Energy	1118.78360191	Eh
Potential Energy	-1710.72951220	Eh
Kinetic Energy	852.70886989	Eh
Virial Ratio	2.00622929

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.67114	-12.48685	1.18429
y	4.86737	-3.94731	0.92006
z	-7.79729	7.42176	-0.37553
μ [Debye]			3.92958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02064231	Eh
Dispersion correction	-0.00958188	Eh
Final Single Point Energy	-857.94792706	Eh
CPCM Dielectric	-0.07262501	Eh
Nuclear Repulsion	793.33651149	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF135_orca
O	0.994918	1.827017	-0.912376
H	1.463230	1.831078	0.009347
H	1.548541	1.228507	-1.559309
H	2.311173	0.890797	1.533760
O	-0.082932	2.245616	2.942820
H	-0.741920	1.622933	2.608669
O	-1.161476	0.535481	-0.555583
H	0.102630	1.349474	-0.768958
H	-0.411992	3.108244	2.669095
H	-1.955325	0.996542	-0.846621
O	2.061080	1.808352	1.375095
H	1.297935	1.970612	1.984099
O	-1.011978	-2.772609	-2.268846
H	-1.536102	-2.372995	-1.564329
H	-1.007733	-3.710891	-2.053043
O	2.256098	0.313353	-2.463436
H	3.200148	0.391262	-2.285071
H	1.997299	-0.585009	-2.121751
O	1.486629	-1.996727	-1.413502
H	0.620013	-2.267957	-1.786309
H	1.269519	-1.713670	-0.518469
B	-1.386883	-0.332173	0.584307
F	-2.224200	-1.410900	0.237266
F	-0.147467	-0.828406	1.011832
F	-1.998023	0.352153	1.661240

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	1.022152
O1	H2	1.033879
O1	H3	1.040786
H4	O11	0.964172
O5	H6	0.966259
O5	H9	0.962981
O7	H10	0.963056
O7	B22	1.450166
O11	H12	0.989750
O13	H15	0.962789
O13	H14	0.964749
O16	H17	0.963906
O16	H18	0.995379
O19	H20	0.981618
O19	H21	0.963505
B22	F25	1.414772
B22	F23	1.408967
B22	F24	1.401848

Solvation input


CPCM Dielectric	-0.07266374Eh
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	-858.02059253	Eh
Nuclear Repulsion	793.29168936	Eh
Electronic Energy	-1651.31228189	Eh
One Electron Energy	-2770.05117706	Eh
Two Electron Energy	1118.73889518	Eh
Potential Energy	-1710.72782420	Eh
Kinetic Energy	852.70723167	Eh
Virial Ratio	2.00623117

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.67362	-12.48619	1.18743
y	4.86423	-3.94663	0.91759
z	-7.80256	7.42350	-0.37906
μ [Debye]			3.93417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02059253	Eh
Dispersion correction	-0.00958026	Eh
Final Single Point Energy	-857.94788521	Eh
CPCM Dielectric	-0.07266374	Eh
Nuclear Repulsion	793.29168936	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF135_orca
O	0.995420	1.826781	-0.911955
H	1.463704	1.834164	0.009862
H	1.549235	1.226964	-1.557332
H	2.315492	0.896133	1.535400
O	-0.084533	2.245357	2.942061
H	-0.741246	1.620258	2.607691
O	-1.161414	0.536593	-0.554143
H	0.103228	1.349369	-0.767298
H	-0.415013	3.106518	2.665347
H	-1.954939	0.999107	-0.843756
O	2.061788	1.812544	1.375431
H	1.297777	1.972740	1.983919
O	-1.012357	-2.771338	-2.269395
H	-1.537294	-2.372455	-1.565071
H	-1.010035	-3.710091	-2.055688
O	2.255188	0.312397	-2.463297
H	3.199481	0.390191	-2.286146
H	1.996762	-0.585945	-2.121538
O	1.487051	-1.998635	-1.414620
H	0.620013	-2.270300	-1.786006
H	1.271837	-1.718456	-0.518208
B	-1.386882	-0.332483	0.584655
F	-2.224318	-1.410589	0.236044
F	-0.147584	-0.829319	1.011517
F	-1.998177	0.350527	1.662438

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	1.022181
O1	H2	1.033969
O1	H3	1.040674
H4	O11	0.964243
O5	H6	0.966346
O5	H9	0.963009
O7	H10	0.963056
O7	B22	1.450169
O11	H12	0.989764
O13	H15	0.962774
O13	H14	0.964748
O16	H17	0.963911
O16	H18	0.995290
O19	H20	0.981572
O19	H21	0.963521
B22	F25	1.414850
B22	F23	1.408950
B22	F24	1.401755

Solvation input


CPCM Dielectric	-0.07269243Eh
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	-858.02062209	Eh
Nuclear Repulsion	793.22212557	Eh
Electronic Energy	-1651.24274766	Eh
One Electron Energy	-2769.91749710	Eh
Two Electron Energy	1118.67474944	Eh
Potential Energy	-1710.72855676	Eh
Kinetic Energy	852.70793467	Eh
Virial Ratio	2.00623037

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.67669	-12.48540	1.19130
y	4.86564	-3.95277	0.91286
z	-7.80225	7.42456	-0.37769
μ [Debye]			3.93376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02062209	Eh
Dispersion correction	-0.00957679	Eh
Final Single Point Energy	-857.94792471	Eh
CPCM Dielectric	-0.07269243	Eh
Nuclear Repulsion	793.22212557	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF135_orca
O	0.995406	1.826812	-0.911367
H	1.465138	1.831875	0.009661
H	1.547781	1.228216	-1.559145
H	2.315998	0.897666	1.536769
O	-0.084791	2.244588	2.941401
H	-0.741975	1.620309	2.606608
O	-1.161376	0.536693	-0.553840
H	0.103246	1.349500	-0.766417
H	-0.415135	3.106170	2.666308
H	-1.954876	0.999466	-0.843153
O	2.062382	1.813679	1.375507
H	1.297840	1.974312	1.983186
O	-1.012676	-2.771537	-2.270341
H	-1.537150	-2.371983	-1.566048
H	-1.009752	-3.710133	-2.055452
O	2.254998	0.311946	-2.462867
H	3.199177	0.390015	-2.285372
H	1.996702	-0.586411	-2.120980
O	1.487084	-1.999980	-1.414964
H	0.619726	-2.270265	-1.786608
H	1.272039	-1.719329	-0.518686
B	-1.386781	-0.332462	0.584907
F	-2.224173	-1.410619	0.236348
F	-0.147461	-0.829127	1.011829
F	-1.998186	0.350610	1.662618

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	1.022148
O1	H2	1.033908
O1	H3	1.040698
H4	O11	0.964057
O5	H6	0.966282
O5	H9	0.962874
O7	H10	0.963070
O7	B22	1.450166
O11	H12	0.989748
O13	H15	0.962885
O13	H14	0.964751
O16	H17	0.963884
O16	H18	0.995313
O19	H20	0.981572
O19	H21	0.963496
B22	F25	1.414873
B22	F23	1.408950
B22	F24	1.401732

Solvation input


CPCM Dielectric	-0.07269921Eh
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	-858.02060928	Eh
Nuclear Repulsion	793.19827452	Eh
Electronic Energy	-1651.21888380	Eh
One Electron Energy	-2769.86757771	Eh
Two Electron Energy	1118.64869391	Eh
Potential Energy	-1710.72880074	Eh
Kinetic Energy	852.70819146	Eh
Virial Ratio	2.00623005

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.67595	-12.48474	1.19121
y	4.86740	-3.95137	0.91604
z	-7.80408	7.42647	-0.37761
μ [Debye]			3.93830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02060928	Eh
Dispersion correction	-0.00957606	Eh
Final Single Point Energy	-857.94791629	Eh
CPCM Dielectric	-0.07269921	Eh
Nuclear Repulsion	793.19827452	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF135_orca
O	0.995481	1.826871	-0.911213
H	1.464454	1.833581	0.010188
H	1.548519	1.227529	-1.557648
H	2.317498	0.899563	1.535988
O	-0.085309	2.244380	2.941026
H	-0.742563	1.619759	2.607035
O	-1.161319	0.536885	-0.553511
H	0.103272	1.349544	-0.766467
H	-0.415726	3.105654	2.665098
H	-1.954785	0.999932	-0.842483
O	2.062445	1.815324	1.375749
H	1.297941	1.973982	1.983954
O	-1.012779	-2.771393	-2.271045
H	-1.536882	-2.371910	-1.566442
H	-1.010158	-3.710090	-2.056531
O	2.254583	0.311516	-2.462535
H	3.198891	0.389129	-2.285576
H	1.996201	-0.587043	-2.121192
O	1.487364	-2.001339	-1.415354
H	0.619848	-2.270730	-1.787366
H	1.272304	-1.720757	-0.519088
B	-1.386639	-0.332233	0.585266
F	-2.224051	-1.410444	0.236923
F	-0.147309	-0.828735	1.012270
F	-1.998097	0.351030	1.662857

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	1.022169
O1	H2	1.033905
O1	H3	1.040644
H4	O11	0.964026
O5	H6	0.966273
O5	H9	0.962863
O7	H10	0.963071
O7	B22	1.450155
O11	H12	0.989723
O13	H15	0.962899
O13	H14	0.964747
O16	H17	0.963875
O16	H18	0.995331
O19	H20	0.981605
O19	H21	0.963468
B22	F25	1.414896
B22	F23	1.408950
B22	F24	1.401708

Solvation input


CPCM Dielectric	-0.07271011Eh
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	-858.02060445	Eh
Nuclear Repulsion	793.16542910	Eh
Electronic Energy	-1651.18603354	Eh
One Electron Energy	-2769.80185448	Eh
Two Electron Energy	1118.61582094	Eh
Potential Energy	-1710.72897480	Eh
Kinetic Energy	852.70837036	Eh
Virial Ratio	2.00622984

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.67558	-12.48347	1.19211
y	4.86409	-3.94983	0.91426
z	-7.80765	7.42909	-0.37855
μ [Debye]			3.93798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02060445	Eh
Dispersion correction	-0.00957486	Eh
Final Single Point Energy	-857.94792056	Eh
CPCM Dielectric	-0.07271011	Eh
Nuclear Repulsion	793.1654291	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF135_orca
O	0.995481	1.826871	-0.911213
H	1.464454	1.833581	0.010188
H	1.548519	1.227529	-1.557648
H	2.317498	0.899563	1.535988
O	-0.085309	2.244380	2.941026
H	-0.742563	1.619759	2.607035
O	-1.161319	0.536885	-0.553511
H	0.103272	1.349544	-0.766467
H	-0.415726	3.105654	2.665098
H	-1.954785	0.999932	-0.842483
O	2.062445	1.815324	1.375749
H	1.297941	1.973982	1.983954
O	-1.012779	-2.771393	-2.271045
H	-1.536882	-2.371910	-1.566442
H	-1.010158	-3.710090	-2.056531
O	2.254583	0.311516	-2.462535
H	3.198891	0.389129	-2.285576
H	1.996201	-0.587043	-2.121192
O	1.487364	-2.001339	-1.415354
H	0.619848	-2.270730	-1.787366
H	1.272304	-1.720757	-0.519088
B	-1.386639	-0.332233	0.585266
F	-2.224051	-1.410444	0.236923
F	-0.147309	-0.828735	1.012270
F	-1.998097	0.351030	1.662857

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	1.022169
O1	H2	1.033905
O1	H3	1.040644
H4	O11	0.964026
O5	H6	0.966273
O5	H9	0.962863
O7	H10	0.963071
O7	B22	1.450155
O11	H12	0.989723
O13	H15	0.962899
O13	H14	0.964747
O16	H17	0.963875
O16	H18	0.995331
O19	H20	0.981605
O19	H21	0.963468
B22	F25	1.414896
B22	F23	1.408950
B22	F24	1.401708

Solvation input


CPCM Dielectric	-0.07270874Eh
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	-858.02060645	Eh
Nuclear Repulsion	793.16542910	Eh
Electronic Energy	-1651.18603555	Eh
One Electron Energy	-2769.80181910	Eh
Two Electron Energy	1118.61578355	Eh
Potential Energy	-1710.72902187	Eh
Kinetic Energy	852.70841542	Eh
Virial Ratio	2.00622979

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.67558	-12.48346	1.19211
y	4.86409	-3.94996	0.91414
z	-7.80765	7.42898	-0.37867
μ [Debye]			3.93788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02060645	Eh
Dispersion correction	-0.00957486	Eh
Final Single Point Energy	-857.94792256	Eh
CPCM Dielectric	-0.07270874	Eh
Nuclear Repulsion	793.1654291	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