/7H2O/7H2O-BF3/water CONF130

Title:	/7H2O/7H2O-BF3/water CONF130_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496335
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 CONF130_orca
O	0.105854	1.983550	0.892052
H	0.618583	1.419035	1.578041
H	0.700885	2.119358	0.043853
H	1.648031	-0.215404	1.966775
O	1.965350	-1.324341	0.656639
H	1.057157	-1.497103	0.371325
O	-1.929896	0.608001	0.255873
H	-0.717628	1.435272	0.623515
H	2.326838	-2.186870	0.888691
H	-2.690748	1.053852	0.646039
O	1.337860	0.505023	2.560363
H	0.641328	0.100939	3.090759
O	2.624550	0.021474	-1.751648
H	2.557971	-0.460379	-0.908545
H	1.905701	-0.367877	-2.291482
O	1.508617	2.340288	-1.145128
H	0.903134	2.518677	-1.873665
H	1.954405	1.479133	-1.382678
O	0.414257	-1.036075	-3.046954
H	-0.097877	-1.194482	-2.246258
H	-0.001106	-0.262528	-3.440304
B	-1.931105	-0.819338	0.548217
F	-1.740197	-1.086077	1.909544
F	-3.124718	-1.414754	0.130804
F	-0.849400	-1.396957	-0.171745

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	1.025743
O1	H8	1.025107
O1	H3	1.044963
H4	O11	0.983650
O5	H9	0.963576
O5	H6	0.967505
O7	H10	0.964318
O7	B22	1.456971
O11	H12	0.964241
O13	H15	0.979673
O13	H14	0.973364
O16	H18	0.998371
O16	H17	0.963949
O19	H21	0.962094
O19	H20	0.963581
B22	F24	1.397664
B22	F23	1.400288
B22	F25	1.421997

Solvation input


CPCM Dielectric	-0.08124504Eh
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	-858.02340979	Eh
Nuclear Repulsion	796.19308939	Eh
Electronic Energy	-1654.21649918	Eh
One Electron Energy	-2775.09935542	Eh
Two Electron Energy	1120.88285624	Eh
Potential Energy	-1710.72653542	Eh
Kinetic Energy	852.70312563	Eh
Virial Ratio	2.00623932

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.08904	-17.18963	0.89942
y	9.44417	-8.60103	0.84314
z	-5.58260	5.45567	-0.12693
μ [Debye]			3.15013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02340979	Eh
Dispersion correction	-0.00979024	Eh
Final Single Point Energy	-857.94908524	Eh
CPCM Dielectric	-0.08124504	Eh
Nuclear Repulsion	796.19308939	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF130_orca
O	0.108041	1.983676	0.892351
H	0.622734	1.418840	1.576690
H	0.700442	2.120515	0.042716
H	1.645753	-0.215440	1.968673
O	1.966378	-1.323253	0.658465
H	1.057866	-1.497417	0.374607
O	-1.924377	0.605594	0.251443
H	-0.715766	1.435974	0.624547
H	2.328960	-2.185163	0.889910
H	-2.686444	1.052655	0.637247
O	1.338813	0.505998	2.562367
H	0.641030	0.103971	3.092575
O	2.622499	0.021147	-1.751394
H	2.555792	-0.460596	-0.908363
H	1.902400	-0.366479	-2.290735
O	1.511552	2.341713	-1.143802
H	0.904894	2.522721	-1.870838
H	1.954005	1.479638	-1.383803
O	0.408886	-1.034466	-3.044139
H	-0.099448	-1.198201	-2.241741
H	-0.011844	-0.261125	-3.433343
B	-1.929999	-0.821221	0.543877
F	-1.737797	-1.089304	1.904872
F	-3.125429	-1.413247	0.127280
F	-0.851101	-1.404124	-0.175380

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	1.025801
O1	H8	1.024868
O1	H3	1.044770
H4	O11	0.983442
O5	H9	0.963287
O5	H6	0.967627
O7	H10	0.964082
O7	B22	1.456486
O11	H12	0.964182
O13	H15	0.979635
O13	H14	0.973256
O16	H18	0.998268
O16	H17	0.964043
O19	H21	0.962575
O19	H20	0.963875
B22	F24	1.397534
B22	F23	1.400399
B22	F25	1.421664

Solvation input


CPCM Dielectric	-0.08134602Eh
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	-858.02338274	Eh
Nuclear Repulsion	796.26720015	Eh
Electronic Energy	-1654.29058289	Eh
One Electron Energy	-2775.24024284	Eh
Two Electron Energy	1120.94965995	Eh
Potential Energy	-1710.72839236	Eh
Kinetic Energy	852.70500962	Eh
Virial Ratio	2.00623706

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.07795	-17.18865	0.88930
y	9.46868	-8.61685	0.85183
z	-5.54726	5.42761	-0.11966
μ [Debye]			3.14484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02338274	Eh
Dispersion correction	-0.00979178	Eh
Final Single Point Energy	-857.94904586	Eh
CPCM Dielectric	-0.08134602	Eh
Nuclear Repulsion	796.26720015	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF130_orca
O	0.109737	1.984296	0.892812
H	0.623257	1.422088	1.580338
H	0.706444	2.126963	0.047252
H	1.649354	-0.211441	1.971565
O	1.968093	-1.321597	0.662311
H	1.060063	-1.496713	0.377374
O	-1.916358	0.600773	0.241489
H	-0.707964	1.431639	0.618010
H	2.330705	-2.183342	0.893389
H	-2.679934	1.049524	0.621803
O	1.339932	0.508742	2.565329
H	0.642592	0.103985	3.093961
O	2.616035	0.020595	-1.751854
H	2.551851	-0.460541	-0.908334
H	1.894242	-0.366940	-2.288908
O	1.515063	2.345159	-1.142043
H	0.906408	2.523359	-1.868212
H	1.956426	1.481962	-1.379833
O	0.394879	-1.034954	-3.034231
H	-0.112780	-1.194539	-2.230380
H	-0.024059	-0.260977	-3.425182
B	-1.926998	-0.825186	0.534955
F	-1.733315	-1.093052	1.896042
F	-3.124772	-1.413132	0.119655
F	-0.851065	-1.414263	-0.183222

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	1.025901
O1	H8	1.024491
O1	H3	1.044694
H4	O11	0.983342
O5	H9	0.963062
O5	H6	0.967664
O7	H10	0.963880
O7	B22	1.455883
O11	H12	0.964139
O13	H15	0.979589
O13	H14	0.973210
O16	H18	0.998226
O16	H17	0.964125
O19	H21	0.963012
O19	H20	0.964034
B22	F24	1.397432
B22	F23	1.400651
B22	F25	1.421415

Solvation input


CPCM Dielectric	-0.08118275Eh
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	-858.02354248	Eh
Nuclear Repulsion	796.54278146	Eh
Electronic Energy	-1654.56632394	Eh
One Electron Energy	-2775.78529512	Eh
Two Electron Energy	1121.21897119	Eh
Potential Energy	-1710.73038782	Eh
Kinetic Energy	852.70684535	Eh
Virial Ratio	2.00623508

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.06447	-17.16725	0.89722
y	9.51106	-8.64308	0.86798
z	-5.47485	5.37312	-0.10173
μ [Debye]			3.18359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02354248	Eh
Dispersion correction	-0.00979898	Eh
Final Single Point Energy	-857.94911555	Eh
CPCM Dielectric	-0.08118275	Eh
Nuclear Repulsion	796.54278146	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF130_orca
O	0.118013	1.986383	0.894513
H	0.627618	1.429876	1.589672
H	0.721414	2.135058	0.054993
H	1.659347	-0.202300	1.983145
O	1.973058	-1.316171	0.674585
H	1.067297	-1.496817	0.386916
O	-1.887703	0.583936	0.207855
H	-0.689422	1.425866	0.608043
H	2.339017	-2.176722	0.905333
H	-2.659170	1.037823	0.566364
O	1.344982	0.517568	2.574703
H	0.646967	0.109896	3.100379
O	2.594892	0.017776	-1.753275
H	2.538452	-0.459637	-0.907069
H	1.865212	-0.368058	-2.280660
O	1.528711	2.356498	-1.135573
H	0.918005	2.536843	-1.859574
H	1.962050	1.489240	-1.373807
O	0.348638	-1.032521	-3.004882
H	-0.151374	-1.191113	-2.195669
H	-0.072183	-0.257064	-3.390831
B	-1.915224	-0.839650	0.505860
F	-1.723637	-1.104083	1.868717
F	-3.120911	-1.412317	0.091740
F	-0.846243	-1.447923	-0.207368

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	1.023814
O1	H2	1.025984
O1	H3	1.044505
H4	O11	0.983349
O5	H9	0.963182
O5	H6	0.967362
O7	H10	0.964211
O7	B22	1.454703
O11	H12	0.964239
O13	H15	0.979508
O13	H14	0.973228
O16	H18	0.998336
O16	H17	0.964191
O19	H21	0.963006
O19	H20	0.964359
B22	F24	1.397542
B22	F23	1.401431
B22	F25	1.421763

Solvation input


CPCM Dielectric	-0.08078954Eh
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	-858.02389311	Eh
Nuclear Repulsion	797.37361370	Eh
Electronic Energy	-1655.39750681	Eh
One Electron Energy	-2777.42583361	Eh
Two Electron Energy	1122.02832679	Eh
Potential Energy	-1710.72620602	Eh
Kinetic Energy	852.70231291	Eh
Virial Ratio	2.00624084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.99931	-17.09658	0.90273
y	9.64646	-8.73557	0.91089
z	-5.23213	5.19794	-0.03418
μ [Debye]			3.26085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02389311	Eh
Dispersion correction	-0.00982134	Eh
Final Single Point Energy	-857.94918043	Eh
CPCM Dielectric	-0.08078954	Eh
Nuclear Repulsion	797.3736137	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF130_orca
O	0.141573	1.989948	0.899245
H	0.646527	1.445619	1.607886
H	0.763663	2.161782	0.077099
H	1.672585	-0.179171	2.010746
O	1.986704	-1.301512	0.706379
H	1.086887	-1.500269	0.413159
O	-1.807428	0.539027	0.115819
H	-0.632417	1.402321	0.577447
H	2.365704	-2.156688	0.938184
H	-2.600183	1.008502	0.412097
O	1.354314	0.539441	2.601748
H	0.653625	0.128088	3.121273
O	2.536804	0.008712	-1.758123
H	2.505451	-0.458508	-0.904481
H	1.779277	-0.368592	-2.253275
O	1.565938	2.386195	-1.118851
H	0.947968	2.579902	-1.833550
H	1.969764	1.505788	-1.364646
O	0.222149	-1.025881	-2.927750
H	-0.249267	-1.174693	-2.097603
H	-0.201144	-0.244891	-3.298882
B	-1.882293	-0.878292	0.430950
F	-1.700938	-1.132749	1.798401
F	-3.107213	-1.412774	0.018274
F	-0.830320	-1.538973	-0.267395

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	1.023680
O1	H2	1.026375
O1	H3	1.045202
H4	O11	0.983353
O5	H9	0.963691
O5	H6	0.967033
O7	H10	0.967806
O7	B22	1.453859
O11	H12	0.964408
O13	H15	0.980500
O13	H14	0.973644
O16	H18	0.999303
O16	H17	0.964471
O19	H21	0.962736
O19	H20	0.966189
B22	F24	1.398714
B22	F23	1.402697
B22	F25	1.425073

Solvation input


CPCM Dielectric	-0.08035564Eh
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	-858.02456951	Eh
Nuclear Repulsion	799.60658824	Eh
Electronic Energy	-1657.63115774	Eh
One Electron Energy	-2781.82038520	Eh
Two Electron Energy	1124.18922746	Eh
Potential Energy	-1710.69939259	Eh
Kinetic Energy	852.67482309	Eh
Virial Ratio	2.00627408

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.81702	-16.90183	0.91519
y	10.02550	-8.98396	1.04154
z	-4.60625	4.76024	0.15399
μ [Debye]			3.54586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02456951	Eh
Dispersion correction	-0.00989483	Eh
Final Single Point Energy	-857.94902249	Eh
CPCM Dielectric	-0.08035564	Eh
Nuclear Repulsion	799.60658824	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF130_orca
O	0.127679	1.986896	0.895661
H	0.635661	1.434981	1.595858
H	0.738014	2.143253	0.062528
H	1.665356	-0.192710	1.995243
O	1.978732	-1.310298	0.688269
H	1.075866	-1.500494	0.398468
O	-1.853546	0.564998	0.168616
H	-0.666052	1.415583	0.596102
H	2.352277	-2.167445	0.920679
H	-2.633535	1.025738	0.498758
O	1.348998	0.527163	2.585898
H	0.650354	0.118723	3.110227
O	2.568304	0.013305	-1.755639
H	2.524027	-0.460016	-0.906492
H	1.825722	-0.368203	-2.267655
O	1.545527	2.368549	-1.127800
H	0.933390	2.558823	-1.848043
H	1.964024	1.495419	-1.371323
O	0.295427	-1.027516	-2.975749
H	-0.189163	-1.186105	-2.156624
H	-0.128280	-0.248807	-3.350816
B	-1.901989	-0.855718	0.476022
F	-1.717902	-1.114828	1.840917
F	-3.113409	-1.414743	0.059951
F	-0.837711	-1.484195	-0.228924

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	1.022811
O1	H2	1.026125
O1	H3	1.044541
H4	O11	0.983449
O5	H9	0.963458
O5	H6	0.967123
O7	H10	0.964188
O7	B22	1.454400
O11	H12	0.964286
O13	H15	0.979355
O13	H14	0.973162
O16	H18	0.998398
O16	H17	0.964192
O19	H21	0.962596
O19	H20	0.964854
B22	F24	1.397556
B22	F23	1.401415
B22	F25	1.422891

Solvation input


CPCM Dielectric	-0.08059179Eh
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	-858.02427394	Eh
Nuclear Repulsion	798.38289678	Eh
Electronic Energy	-1656.40717071	Eh
One Electron Energy	-2779.41282922	Eh
Two Electron Energy	1123.00565850	Eh
Potential Energy	-1710.72691599	Eh
Kinetic Energy	852.70264206	Eh
Virial Ratio	2.00624090

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.92603	-17.01675	0.90928
y	9.80212	-8.83968	0.96243
z	-4.97827	5.02498	0.04671
μ [Debye]			3.36753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02427394	Eh
Dispersion correction	-0.00985167	Eh
Final Single Point Energy	-857.94923116	Eh
CPCM Dielectric	-0.08059179	Eh
Nuclear Repulsion	798.38289678	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF130_orca
O	0.132148	1.986650	0.895876
H	0.639363	1.437207	1.598933
H	0.746029	2.146687	0.065945
H	1.671467	-0.187341	2.002634
O	1.981978	-1.307428	0.695989
H	1.080506	-1.504219	0.406240
O	-1.835495	0.554534	0.147403
H	-0.654604	1.409917	0.589987
H	2.361211	-2.161736	0.929848
H	-2.620423	1.019755	0.459729
O	1.352340	0.532898	2.591457
H	0.653666	0.124045	3.115444
O	2.553082	0.010268	-1.757731
H	2.515562	-0.461064	-0.907187
H	1.803324	-0.368299	-2.261397
O	1.555325	2.374128	-1.122815
H	0.943687	2.572972	-1.841309
H	1.964320	1.497533	-1.370262
O	0.267237	-1.022951	-2.962395
H	-0.206381	-1.184786	-2.136946
H	-0.159803	-0.241477	-3.327964
B	-1.896126	-0.864472	0.460880
F	-1.718551	-1.119622	1.827043
F	-3.109365	-1.417133	0.042134
F	-0.832744	-1.503738	-0.237384

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	1.022334
O1	H2	1.026374
O1	H3	1.044628
H4	O11	0.983513
O5	H9	0.963509
O5	H6	0.967126
O7	H10	0.964412
O7	B22	1.454483
O11	H12	0.964297
O13	H15	0.979352
O13	H14	0.973132
O16	H18	0.998462
O16	H17	0.964300
O19	H21	0.962655
O19	H20	0.965334
B22	F24	1.397402
B22	F23	1.401084
B22	F25	1.423733

Solvation input


CPCM Dielectric	-0.08051331Eh
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	-858.02443589	Eh
Nuclear Repulsion	798.83628655	Eh
Electronic Energy	-1656.86072243	Eh
One Electron Energy	-2780.30986295	Eh
Two Electron Energy	1123.44914052	Eh
Potential Energy	-1710.72478266	Eh
Kinetic Energy	852.70034677	Eh
Virial Ratio	2.00624380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.89763	-16.98231	0.91532
y	9.88675	-8.89648	0.99026
z	-4.84843	4.93921	0.09078
μ [Debye]			3.43536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02443589	Eh
Dispersion correction	-0.00986541	Eh
Final Single Point Energy	-857.94924654	Eh
CPCM Dielectric	-0.08051331	Eh
Nuclear Repulsion	798.83628655	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF130_orca
O	0.132148	1.986650	0.895876
H	0.639363	1.437207	1.598933
H	0.746029	2.146687	0.065945
H	1.671467	-0.187341	2.002634
O	1.981978	-1.307428	0.695989
H	1.080506	-1.504219	0.406240
O	-1.835495	0.554534	0.147403
H	-0.654604	1.409917	0.589987
H	2.361211	-2.161736	0.929848
H	-2.620423	1.019755	0.459729
O	1.352340	0.532898	2.591457
H	0.653666	0.124045	3.115444
O	2.553082	0.010268	-1.757731
H	2.515562	-0.461064	-0.907187
H	1.803324	-0.368299	-2.261397
O	1.555325	2.374128	-1.122815
H	0.943687	2.572972	-1.841309
H	1.964320	1.497533	-1.370262
O	0.267237	-1.022951	-2.962395
H	-0.206381	-1.184786	-2.136946
H	-0.159803	-0.241477	-3.327964
B	-1.896126	-0.864472	0.460880
F	-1.718551	-1.119622	1.827043
F	-3.109365	-1.417133	0.042134
F	-0.832744	-1.503738	-0.237384

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	1.022334
O1	H2	1.026374
O1	H3	1.044628
H4	O11	0.983513
O5	H9	0.963509
O5	H6	0.967126
O7	H10	0.964412
O7	B22	1.454483
O11	H12	0.964297
O13	H15	0.979352
O13	H14	0.973132
O16	H18	0.998462
O16	H17	0.964300
O19	H21	0.962655
O19	H20	0.965334
B22	F24	1.397402
B22	F23	1.401084
B22	F25	1.423733

Solvation input


CPCM Dielectric	-0.08051242Eh
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	-858.02443520	Eh
Nuclear Repulsion	798.83628655	Eh
Electronic Energy	-1656.86072175	Eh
One Electron Energy	-2780.30944668	Eh
Two Electron Energy	1123.44872493	Eh
Potential Energy	-1710.72484653	Eh
Kinetic Energy	852.70041133	Eh
Virial Ratio	2.00624372

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.89763	-16.98246	0.91517
y	9.88675	-8.89626	0.99049
z	-4.84843	4.93938	0.09095
μ [Debye]			3.43555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0244352	Eh
Dispersion correction	-0.00986541	Eh
Final Single Point Energy	-857.94924586	Eh
CPCM Dielectric	-0.08051242	Eh
Nuclear Repulsion	798.83628655	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