/7H2O/7H2O-BF3/water CONF182

Title:	/7H2O/7H2O-BF3/water CONF182_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496403
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 CONF182_orca
O	0.016774	1.921139	0.790865
H	0.779813	1.722689	1.422664
H	0.425967	2.388315	-0.067398
H	1.624521	0.760100	3.037485
O	1.422100	0.891628	-2.735607
H	1.842801	0.294559	-2.108489
O	-0.896611	-0.355332	0.146860
H	-0.381643	1.015462	0.528826
H	0.498911	0.547785	-2.809879
H	-1.787591	-0.532468	0.515744
O	1.998737	1.298063	2.329067
H	2.443394	0.665287	1.759970
O	-3.299438	-1.138905	1.254329
H	-3.367654	-1.966108	0.759367
H	-2.922512	-1.411996	2.104204
O	0.981049	3.006624	-1.215060
H	1.830899	3.379717	-0.957132
H	1.191775	2.248553	-1.828436
O	-1.133193	-0.043281	-2.645955
H	-1.117898	-0.141210	-1.674850
H	-1.110944	-0.947013	-2.973994
B	0.050011	-1.435043	0.433734
F	0.156896	-1.667363	1.815518
F	-0.340608	-2.627656	-0.182782
F	1.301714	-1.041933	-0.058091

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	1.023548
O1	H2	1.010337
O1	H3	1.059390
H4	O11	0.965038
O5	H6	0.962683
O5	H9	0.987938
O7	H10	0.980458
O7	B22	1.464297
O11	H12	0.960207
O13	H14	0.966388
O13	H15	0.968989
O16	H17	0.963312
O16	H18	0.997651
O19	H20	0.976150
O19	H21	0.961684
B22	F23	1.405249
B22	F24	1.398213
B22	F25	1.401138

Solvation input


CPCM Dielectric	-0.07867564Eh
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	-858.01764657	Eh
Nuclear Repulsion	799.45215485	Eh
Electronic Energy	-1657.46980142	Eh
One Electron Energy	-2782.40316602	Eh
Two Electron Energy	1124.93336460	Eh
Potential Energy	-1710.74315501	Eh
Kinetic Energy	852.72550844	Eh
Virial Ratio	2.00620614

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49253	2.13742	0.64489
y	14.61773	-13.89557	0.72216
z	-3.92212	5.35916	1.43704
μ [Debye]			4.40434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01764657	Eh
Dispersion correction	-0.0098291	Eh
Final Single Point Energy	-857.94671611	Eh
CPCM Dielectric	-0.07867564	Eh
Nuclear Repulsion	799.45215485	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF182_orca
O	0.008696	1.932048	0.794378
H	0.773186	1.725392	1.424136
H	0.420357	2.397616	-0.061892
H	1.622240	0.749136	3.036014
O	1.418397	0.890648	-2.738483
H	1.846069	0.296681	-2.112316
O	-0.884533	-0.354463	0.142311
H	-0.391040	1.025988	0.525221
H	0.497070	0.545438	-2.797005
H	-1.776267	-0.536546	0.511105
O	1.992905	1.290355	2.328975
H	2.461058	0.659908	1.768826
O	-3.280477	-1.131989	1.243603
H	-3.379176	-1.962982	0.764243
H	-2.939256	-1.406170	2.103371
O	0.978338	3.004137	-1.217533
H	1.829815	3.379686	-0.964865
H	1.189309	2.245017	-1.829779
O	-1.134580	-0.042062	-2.641500
H	-1.129219	-0.150082	-1.671137
H	-1.114174	-0.943447	-2.978145
B	0.058950	-1.436273	0.433503
F	0.158176	-1.666552	1.816524
F	-0.334026	-2.631632	-0.181434
F	1.315430	-1.048195	-0.057116

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	1.026245
O1	H2	1.011804
O1	H3	1.058025
H4	O11	0.964476
O5	H6	0.963216
O5	H9	0.985616
O7	H10	0.982015
O7	B22	1.464673
O11	H12	0.964571
O13	H14	0.964405
O13	H15	0.964784
O16	H17	0.964309
O16	H18	0.997806
O19	H20	0.976372
O19	H21	0.962414
B22	F23	1.405568
B22	F24	1.400522
B22	F25	1.403586

Solvation input


CPCM Dielectric	-0.07861080Eh
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	-858.01785154	Eh
Nuclear Repulsion	799.37259713	Eh
Electronic Energy	-1657.39044867	Eh
One Electron Energy	-2782.35391515	Eh
Two Electron Energy	1124.96346648	Eh
Potential Energy	-1710.72980037	Eh
Kinetic Energy	852.71194883	Eh
Virial Ratio	2.00622239

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.58735	2.16690	0.57955
y	14.63190	-13.91585	0.71605
z	-3.90945	5.38304	1.47359
μ [Debye]			4.41723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01785154	Eh
Dispersion correction	-0.0098186	Eh
Final Single Point Energy	-857.94704419	Eh
CPCM Dielectric	-0.0786108	Eh
Nuclear Repulsion	799.37259713	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF182_orca
O	0.002711	1.938513	0.799524
H	0.772610	1.726186	1.422248
H	0.410388	2.398841	-0.059573
H	1.615186	0.733760	3.032262
O	1.412706	0.890566	-2.738652
H	1.846925	0.297187	-2.115997
O	-0.872835	-0.355080	0.138624
H	-0.396126	1.030309	0.528791
H	0.492630	0.542498	-2.788003
H	-1.764423	-0.545028	0.509016
O	1.986108	1.282132	2.330974
H	2.469828	0.657609	1.775015
O	-3.265077	-1.118316	1.230220
H	-3.387298	-1.952093	0.762195
H	-2.950124	-1.391300	2.098842
O	0.973171	3.003981	-1.218370
H	1.826844	3.378819	-0.970862
H	1.181963	2.244773	-1.831469
O	-1.139184	-0.042497	-2.636095
H	-1.130488	-0.157577	-1.666091
H	-1.118195	-0.941508	-2.979691
B	0.069726	-1.436574	0.434556
F	0.164125	-1.664584	1.818394
F	-0.323880	-2.635134	-0.178424
F	1.329916	-1.053743	-0.056368

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	1.028203
O1	H2	1.012725
O1	H3	1.056480
H4	O11	0.964417
O5	H6	0.963506
O5	H9	0.984950
O7	H10	0.983971
O7	B22	1.464796
O11	H12	0.965973
O13	H14	0.963934
O13	H15	0.963442
O16	H17	0.964635
O16	H18	0.997939
O19	H20	0.976845
O19	H21	0.962663
B22	F23	1.405670
B22	F24	1.402575
B22	F25	1.405576

Solvation input


CPCM Dielectric	-0.07870988Eh
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	-858.01797379	Eh
Nuclear Repulsion	799.49581365	Eh
Electronic Energy	-1657.51378744	Eh
One Electron Energy	-2782.65312448	Eh
Two Electron Energy	1125.13933703	Eh
Potential Energy	-1710.71818984	Eh
Kinetic Energy	852.70021605	Eh
Virial Ratio	2.00623637

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69356	2.21859	0.52503
y	14.63443	-13.93477	0.69966
z	-3.91801	5.41193	1.49392
μ [Debye]			4.40030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01797379	Eh
Dispersion correction	-0.00981992	Eh
Final Single Point Energy	-857.94716135	Eh
CPCM Dielectric	-0.07870988	Eh
Nuclear Repulsion	799.49581365	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF182_orca
O	-0.003590	1.940422	0.805939
H	0.765609	1.719524	1.427741
H	0.406724	2.405561	-0.046866
H	1.606594	0.715149	3.026102
O	1.404307	0.890292	-2.739522
H	1.843985	0.296968	-2.120534
O	-0.858083	-0.358951	0.134910
H	-0.395151	1.031366	0.522402
H	0.484466	0.540901	-2.781979
H	-1.749268	-0.555737	0.508029
O	1.978640	1.273307	2.332847
H	2.474009	0.657310	1.777860
O	-3.246192	-1.096294	1.210665
H	-3.394767	-1.932664	0.754621
H	-2.963786	-1.366880	2.091723
O	0.963120	3.003178	-1.219612
H	1.817017	3.382388	-0.979631
H	1.173482	2.241349	-1.828865
O	-1.145037	-0.045041	-2.628264
H	-1.128986	-0.166983	-1.658549
H	-1.123674	-0.941207	-2.979214
B	0.084367	-1.438557	0.436951
F	0.175437	-1.661479	1.821637
F	-0.309401	-2.640975	-0.172250
F	1.347332	-1.061084	-0.054999

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	1.029610
O1	H2	1.013460
O1	H3	1.054509
H4	O11	0.964656
O5	H6	0.963585
O5	H9	0.984878
O7	H10	0.985978
O7	B22	1.464578
O11	H12	0.965843
O13	H14	0.964140
O13	H15	0.963967
O16	H17	0.964640
O16	H18	0.997910
O19	H20	0.977484
O19	H21	0.962671
B22	F23	1.405469
B22	F24	1.404275
B22	F25	1.406976

Solvation input


CPCM Dielectric	-0.07896596Eh
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	-858.01812533	Eh
Nuclear Repulsion	799.89868116	Eh
Electronic Energy	-1657.91680649	Eh
One Electron Energy	-2783.50755108	Eh
Two Electron Energy	1125.59074459	Eh
Potential Energy	-1710.71169121	Eh
Kinetic Energy	852.69356588	Eh
Virial Ratio	2.00624440

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83763	2.29327	0.45564
y	14.65399	-13.96423	0.68976
z	-3.93750	5.45789	1.52039
μ [Debye]			4.39882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01812533	Eh
Dispersion correction	-0.0098287	Eh
Final Single Point Energy	-857.9472199	Eh
CPCM Dielectric	-0.07896596	Eh
Nuclear Repulsion	799.89868116	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF182_orca
O	-0.005449	1.936845	0.810564
H	0.767603	1.718650	1.428900
H	0.398041	2.398990	-0.045144
H	1.597349	0.700687	3.020542
O	1.397056	0.891185	-2.738971
H	1.839179	0.297625	-2.122173
O	-0.847252	-0.363722	0.132900
H	-0.392332	1.024633	0.530532
H	0.477475	0.540262	-2.781119
H	-1.739251	-0.563146	0.505997
O	1.973896	1.267250	2.336227
H	2.473162	0.658516	1.778315
O	-3.235505	-1.075636	1.195693
H	-3.396121	-1.911270	0.743906
H	-2.969227	-1.342691	2.082365
O	0.954109	3.004927	-1.219110
H	1.808554	3.383723	-0.981486
H	1.163305	2.243534	-1.829167
O	-1.148838	-0.048682	-2.621802
H	-1.125010	-0.173731	-1.652189
H	-1.128087	-0.943150	-2.976572
B	0.095881	-1.441160	0.438947
F	0.185768	-1.659885	1.824042
F	-0.296869	-2.645944	-0.167209
F	1.359665	-1.065830	-0.052777

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	1.029673
O1	H2	1.013685
O1	H3	1.052909
H4	O11	0.964919
O5	H6	0.963445
O5	H9	0.985166
O7	H10	0.987235
O7	B22	1.464253
O11	H12	0.964930
O13	H14	0.963428
O13	H15	0.963540
O16	H17	0.964380
O16	H18	0.997824
O19	H20	0.977934
O19	H21	0.962479
B22	F23	1.405136
B22	F24	1.404700
B22	F25	1.407059

Solvation input


CPCM Dielectric	-0.07907552Eh
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	-858.01827343	Eh
Nuclear Repulsion	800.34821599	Eh
Electronic Energy	-1658.36648942	Eh
One Electron Energy	-2784.39916071	Eh
Two Electron Energy	1126.03267128	Eh
Potential Energy	-1710.71605456	Eh
Kinetic Energy	852.69778112	Eh
Virial Ratio	2.00623960

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.95153	2.35733	0.40580
y	14.67344	-13.99367	0.67977
z	-3.96608	5.49081	1.52473
μ [Debye]			4.36684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01827343	Eh
Dispersion correction	-0.00984203	Eh
Final Single Point Energy	-857.9472589	Eh
CPCM Dielectric	-0.07907552	Eh
Nuclear Repulsion	800.34821599	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF182_orca
O	-0.006861	1.926322	0.815822
H	0.767058	1.712567	1.435096
H	0.390977	2.394132	-0.036594
H	1.586599	0.680685	3.013221
O	1.385203	0.893248	-2.738521
H	1.830326	0.300388	-2.123554
O	-0.831396	-0.373994	0.130813
H	-0.383850	1.011087	0.532143
H	0.466308	0.539011	-2.782095
H	-1.725725	-0.571006	0.502799
O	1.967877	1.260527	2.342370
H	2.473442	0.663830	1.778155
O	-3.222651	-1.042546	1.173289
H	-3.401041	-1.877290	0.726802
H	-2.976733	-1.304172	2.067039
O	0.938620	3.008351	-1.217967
H	1.792699	3.389696	-0.984333
H	1.147510	2.247160	-1.827899
O	-1.154442	-0.055987	-2.612829
H	-1.116277	-0.183552	-1.643362
H	-1.134540	-0.948713	-2.971222
B	0.112973	-1.448116	0.442237
F	0.203262	-1.659647	1.828044
F	-0.278403	-2.655833	-0.158126
F	1.376082	-1.073975	-0.050024

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	1.029684
O1	H2	1.013973
O1	H3	1.050588
H4	O11	0.965210
O5	H6	0.963225
O5	H9	0.985774
O7	H10	0.988439
O7	B22	1.463747
O11	H12	0.964356
O13	H14	0.963313
O13	H15	0.963179
O16	H17	0.964085
O16	H18	0.997529
O19	H20	0.978568
O19	H21	0.962186
B22	F23	1.404763
B22	F24	1.404347
B22	F25	1.406324

Solvation input


CPCM Dielectric	-0.07932995Eh
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	-858.01843368	Eh
Nuclear Repulsion	800.93788708	Eh
Electronic Energy	-1658.95632076	Eh
One Electron Energy	-2785.57287447	Eh
Two Electron Energy	1126.61655371	Eh
Potential Energy	-1710.72675194	Eh
Kinetic Energy	852.70831826	Eh
Virial Ratio	2.00622735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.11423	2.45830	0.34406
y	14.73173	-14.05288	0.67885
z	-4.01275	5.53997	1.52723
μ [Debye]			4.33720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01843368	Eh
Dispersion correction	-0.00985918	Eh
Final Single Point Energy	-857.94728165	Eh
CPCM Dielectric	-0.07932995	Eh
Nuclear Repulsion	800.93788708	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF182_orca
O	-0.005727	1.916506	0.817174
H	0.768417	1.708478	1.438579
H	0.387521	2.390130	-0.032712
H	1.584579	0.673168	3.010890
O	1.378343	0.896266	-2.738888
H	1.823876	0.304992	-2.122845
O	-0.822410	-0.381999	0.130144
H	-0.377415	0.999455	0.531644
H	0.459996	0.540092	-2.783924
H	-1.719655	-0.572604	0.499064
O	1.967350	1.258880	2.346572
H	2.475341	0.667985	1.778500
O	-3.220964	-1.022219	1.162006
H	-3.406582	-1.856095	0.716881
H	-2.983181	-1.281794	2.058573
O	0.928882	3.011895	-1.216635
H	1.781823	3.395597	-0.983145
H	1.138912	2.251670	-1.826780
O	-1.156060	-0.062692	-2.608885
H	-1.112139	-0.190548	-1.639653
H	-1.136820	-0.955209	-2.967727
B	0.122611	-1.454700	0.443854
F	0.214144	-1.662248	1.830263
F	-0.268008	-2.663446	-0.152659
F	1.384129	-1.079259	-0.048940

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	1.029884
O1	H2	1.014258
O1	H3	1.049414
H4	O11	0.964827
O5	H6	0.963127
O5	H9	0.986027
O7	H10	0.988676
O7	B22	1.463614
O11	H12	0.964322
O13	H14	0.963296
O13	H15	0.963199
O16	H17	0.963978
O16	H18	0.997162
O19	H20	0.978615
O19	H21	0.962146
B22	F23	1.404843
B22	F24	1.403381
B22	F25	1.405429

Solvation input


CPCM Dielectric	-0.07950221Eh
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	-858.01845344	Eh
Nuclear Repulsion	801.04744995	Eh
Electronic Energy	-1659.06590340	Eh
One Electron Energy	-2785.78453058	Eh
Two Electron Energy	1126.71862719	Eh
Potential Energy	-1710.73451521	Eh
Kinetic Energy	852.71606177	Eh
Virial Ratio	2.00621824

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.20481	2.51924	0.31444
y	14.78788	-14.10056	0.68732
z	-4.03799	5.56199	1.52400
μ [Debye]			4.32394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01845344	Eh
Dispersion correction	-0.00986302	Eh
Final Single Point Energy	-857.94728639	Eh
CPCM Dielectric	-0.07950221	Eh
Nuclear Repulsion	801.04744995	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF182_orca
O	-0.005727	1.916506	0.817174
H	0.768417	1.708478	1.438579
H	0.387521	2.390130	-0.032712
H	1.584579	0.673168	3.010890
O	1.378343	0.896266	-2.738888
H	1.823876	0.304992	-2.122845
O	-0.822410	-0.381999	0.130144
H	-0.377415	0.999455	0.531644
H	0.459996	0.540092	-2.783924
H	-1.719655	-0.572604	0.499064
O	1.967350	1.258880	2.346572
H	2.475341	0.667985	1.778500
O	-3.220964	-1.022219	1.162006
H	-3.406582	-1.856095	0.716881
H	-2.983181	-1.281794	2.058573
O	0.928882	3.011895	-1.216635
H	1.781823	3.395597	-0.983145
H	1.138912	2.251670	-1.826780
O	-1.156060	-0.062692	-2.608885
H	-1.112139	-0.190548	-1.639653
H	-1.136820	-0.955209	-2.967727
B	0.122611	-1.454700	0.443854
F	0.214144	-1.662248	1.830263
F	-0.268008	-2.663446	-0.152659
F	1.384129	-1.079259	-0.048940

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	1.029884
O1	H2	1.014258
O1	H3	1.049414
H4	O11	0.964827
O5	H6	0.963127
O5	H9	0.986027
O7	H10	0.988676
O7	B22	1.463614
O11	H12	0.964322
O13	H14	0.963296
O13	H15	0.963199
O16	H17	0.963978
O16	H18	0.997162
O19	H20	0.978615
O19	H21	0.962146
B22	F23	1.404843
B22	F24	1.403381
B22	F25	1.405429

Solvation input


CPCM Dielectric	-0.07950346Eh
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	-858.01844480	Eh
Nuclear Repulsion	801.04744995	Eh
Electronic Energy	-1659.06589475	Eh
One Electron Energy	-2785.78418392	Eh
Two Electron Energy	1126.71828916	Eh
Potential Energy	-1710.73385311	Eh
Kinetic Energy	852.71540831	Eh
Virial Ratio	2.00621900

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.20481	2.51923	0.31442
y	14.78788	-14.10092	0.68696
z	-4.03799	5.56232	1.52432
μ [Debye]			4.32430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0184448	Eh
Dispersion correction	-0.00986302	Eh
Final Single Point Energy	-857.94727775	Eh
CPCM Dielectric	-0.07950346	Eh
Nuclear Repulsion	801.04744995	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