/7H2O/7H2O-BF3/water CONF74

Title:	/7H2O/7H2O-BF3/water CONF74_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496485
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 CONF74_orca
O	0.608952	2.041126	0.756588
H	0.931649	1.396270	1.504286
H	1.363115	2.131065	0.047883
H	0.618982	0.382664	3.171623
O	1.510404	0.503122	-2.772126
H	1.434618	-0.320185	-2.247556
O	-1.381722	0.917062	-0.376503
H	-0.194089	1.605676	0.306759
H	0.599234	0.797208	-2.878148
H	-1.970723	1.517518	-0.843116
O	1.364293	0.476887	2.567768
H	1.491050	-0.426437	2.174556
O	1.136141	-1.731451	-1.188750
H	0.165976	-1.681058	-1.166162
H	1.333496	-2.560554	-1.638570
O	2.422311	2.230060	-0.971231
H	2.372150	3.106146	-1.369868
H	2.128635	1.600638	-1.682669
O	1.685757	-1.953126	1.517600
H	0.922468	-2.442547	1.841736
H	1.531167	-1.876843	0.553864
B	-1.988982	-0.365314	-0.061637
F	-3.382842	-0.284410	-0.040771
F	-1.627770	-1.339594	-1.040706
F	-1.511129	-0.813038	1.174025

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	1.038761
O1	H8	1.018252
O1	H3	1.038804
H4	O11	0.963850
O5	H6	0.979159
O5	H9	0.963306
O7	H10	0.961872
O7	B22	1.453408
O11	H12	0.993316
O13	H15	0.963690
O13	H14	0.971735
O16	H17	0.963823
O16	H18	0.994264
O19	H21	0.979032
O19	H20	0.962916
B22	F23	1.396362
B22	F24	1.427681
B22	F25	1.398449

Solvation input


CPCM Dielectric	-0.07706621Eh
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	-858.02297790	Eh
Nuclear Repulsion	795.59190680	Eh
Electronic Energy	-1653.61488471	Eh
One Electron Energy	-2774.93506685	Eh
Two Electron Energy	1121.32018214	Eh
Potential Energy	-1710.73861063	Eh
Kinetic Energy	852.71563273	Eh
Virial Ratio	2.00622405

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.34832	-19.06261	1.28571
y	5.96387	-5.12942	0.83445
z	-1.70268	0.53611	-1.16657
μ [Debye]			4.89601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0229779	Eh
Dispersion correction	-0.00961682	Eh
Final Single Point Energy	-857.94905091	Eh
CPCM Dielectric	-0.07706621	Eh
Nuclear Repulsion	795.5919068	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF74_orca
O	0.609863	2.040932	0.755108
H	0.932933	1.395709	1.502555
H	1.364103	2.132468	0.046516
H	0.618765	0.384454	3.170858
O	1.514418	0.503455	-2.771059
H	1.436020	-0.319711	-2.246844
O	-1.382971	0.914419	-0.373428
H	-0.192311	1.604821	0.304945
H	0.604041	0.798329	-2.879293
H	-1.970110	1.513880	-0.843931
O	1.364340	0.478120	2.567233
H	1.490177	-0.425431	2.173879
O	1.133187	-1.730186	-1.189564
H	0.162899	-1.679839	-1.167550
H	1.330498	-2.559522	-1.639095
O	2.424885	2.231414	-0.970731
H	2.374399	3.107779	-1.368530
H	2.130696	1.603158	-1.682752
O	1.683761	-1.950891	1.516312
H	0.922506	-2.441049	1.843295
H	1.525566	-1.876096	0.553269
B	-1.989410	-0.368592	-0.059414
F	-3.383839	-0.287077	-0.036271
F	-1.631087	-1.340838	-1.041190
F	-1.510193	-0.818818	1.174574

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	1.038924
O1	H8	1.017999
O1	H3	1.038922
H4	O11	0.963856
O5	H6	0.979056
O5	H9	0.963043
O7	H10	0.962008
O7	B22	1.453441
O11	H12	0.993462
O13	H15	0.963747
O13	H14	0.971843
O16	H17	0.963747
O16	H18	0.994096
O19	H21	0.978811
O19	H20	0.962643
B22	F23	1.397001
B22	F24	1.427425
B22	F25	1.398241

Solvation input


CPCM Dielectric	-0.07721152Eh
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	-858.02296179	Eh
Nuclear Repulsion	795.57025432	Eh
Electronic Energy	-1653.59321611	Eh
One Electron Energy	-2774.89078148	Eh
Two Electron Energy	1121.29756537	Eh
Potential Energy	-1710.73978509	Eh
Kinetic Energy	852.71682329	Eh
Virial Ratio	2.00622263

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.35634	-19.06603	1.29031
y	5.99183	-5.15345	0.83839
z	-1.72102	0.54731	-1.17371
μ [Debye]			4.91913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02296179	Eh
Dispersion correction	-0.00961725	Eh
Final Single Point Energy	-857.94903815	Eh
CPCM Dielectric	-0.07721152	Eh
Nuclear Repulsion	795.57025432	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF74_orca
O	0.611662	2.040856	0.752157
H	0.934456	1.398642	1.502871
H	1.367153	2.132090	0.044648
H	0.619203	0.386294	3.169415
O	1.520603	0.505781	-2.770589
H	1.441744	-0.317366	-2.246282
O	-1.384652	0.908131	-0.368447
H	-0.189365	1.602042	0.303472
H	0.610458	0.801358	-2.876992
H	-1.967722	1.505605	-0.846737
O	1.364550	0.479793	2.565479
H	1.488842	-0.423722	2.170893
O	1.128436	-1.727516	-1.191650
H	0.158055	-1.677159	-1.169622
H	1.325048	-2.556977	-1.641329
O	2.429533	2.235092	-0.970264
H	2.375930	3.110221	-1.370337
H	2.139352	1.603873	-1.681216
O	1.679153	-1.948677	1.514762
H	0.916185	-2.436986	1.839839
H	1.522181	-1.872064	0.551690
B	-1.991780	-0.374597	-0.054755
F	-3.387018	-0.291984	-0.031044
F	-1.635836	-1.347505	-1.036194
F	-1.513051	-0.824332	1.179165

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	1.039330
O1	H8	1.017605
O1	H3	1.039067
H4	O11	0.963858
O5	H6	0.979126
O5	H9	0.962835
O7	H10	0.962137
O7	B22	1.453409
O11	H12	0.993723
O13	H15	0.963781
O13	H14	0.971936
O16	H17	0.963734
O16	H18	0.994030
O19	H21	0.978784
O19	H20	0.962414
B22	F23	1.397883
B22	F24	1.427049
B22	F25	1.397856

Solvation input


CPCM Dielectric	-0.07730406Eh
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	-858.02294279	Eh
Nuclear Repulsion	795.43317487	Eh
Electronic Energy	-1653.45611766	Eh
One Electron Energy	-2774.60593765	Eh
Two Electron Energy	1121.14981999	Eh
Potential Energy	-1710.73915103	Eh
Kinetic Energy	852.71620823	Eh
Virial Ratio	2.00622333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.38830	-19.08122	1.30708
y	6.04183	-5.19562	0.84621
z	-1.76807	0.57963	-1.18844
μ [Debye]			4.97890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02294279	Eh
Dispersion correction	-0.00961754	Eh
Final Single Point Energy	-857.94902714	Eh
CPCM Dielectric	-0.07730406	Eh
Nuclear Repulsion	795.43317487	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF74_orca
O	0.612750	2.039813	0.750208
H	0.936436	1.395734	1.499138
H	1.367423	2.132763	0.042020
H	0.618501	0.389612	3.167912
O	1.525618	0.506741	-2.770521
H	1.444850	-0.315749	-2.245254
O	-1.386693	0.904081	-0.365239
H	-0.189073	1.601343	0.303239
H	0.615625	0.802705	-2.879482
H	-1.968549	1.500411	-0.846000
O	1.364810	0.481784	2.564953
H	1.489887	-0.422769	2.172807
O	1.125142	-1.725868	-1.192942
H	0.154771	-1.675898	-1.171166
H	1.322078	-2.555245	-1.642551
O	2.432801	2.235448	-0.969680
H	2.384628	3.112269	-1.367016
H	2.140336	1.608217	-1.683185
O	1.676157	-1.945820	1.513567
H	0.913665	-2.435413	1.838700
H	1.519669	-1.869715	0.550214
B	-1.994353	-0.378342	-0.051994
F	-3.389726	-0.296164	-0.027393
F	-1.638824	-1.351672	-1.033096
F	-1.514821	-0.827371	1.181724

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	1.039474
O1	H8	1.017329
O1	H3	1.039087
H4	O11	0.963863
O5	H6	0.979244
O5	H9	0.963096
O7	H10	0.961924
O7	B22	1.453266
O11	H12	0.993800
O13	H15	0.963742
O13	H14	0.971901
O16	H17	0.963852
O16	H18	0.994004
O19	H21	0.978943
O19	H20	0.962708
B22	F23	1.398007
B22	F24	1.427002
B22	F25	1.397726

Solvation input


CPCM Dielectric	-0.07737978Eh
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	-858.02290570	Eh
Nuclear Repulsion	795.34621786	Eh
Electronic Energy	-1653.36912356	Eh
One Electron Energy	-2774.43913183	Eh
Two Electron Energy	1121.07000828	Eh
Potential Energy	-1710.73826840	Eh
Kinetic Energy	852.71536270	Eh
Virial Ratio	2.00622428

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.41239	-19.09505	1.31734
y	6.07695	-5.22235	0.85459
z	-1.79797	0.59920	-1.19877
μ [Debye]			5.02142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0229057	Eh
Dispersion correction	-0.00961523	Eh
Final Single Point Energy	-857.94898874	Eh
CPCM Dielectric	-0.07737978	Eh
Nuclear Repulsion	795.34621786	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF74_orca
O	0.613421	2.039683	0.748738
H	0.936687	1.397082	1.499429
H	1.369263	2.132565	0.041804
H	0.618938	0.391440	3.167573
O	1.529592	0.507836	-2.769711
H	1.444385	-0.315801	-2.246858
O	-1.388084	0.901326	-0.362395
H	-0.187812	1.600016	0.302573
H	0.620591	0.806451	-2.881825
H	-1.969457	1.496926	-0.844306
O	1.365039	0.483237	2.564277
H	1.488071	-0.420750	2.170186
O	1.123063	-1.724633	-1.193881
H	0.152687	-1.674887	-1.172005
H	1.320384	-2.554279	-1.642756
O	2.435486	2.236951	-0.968908
H	2.384823	3.112766	-1.368204
H	2.145829	1.606792	-1.681167
O	1.675010	-1.943505	1.512187
H	0.914473	-2.434170	1.841102
H	1.515574	-1.870049	0.549051
B	-1.996246	-0.380931	-0.050267
F	-3.391336	-0.298391	-0.024679
F	-1.641470	-1.352674	-1.033416
F	-1.515807	-0.832101	1.182432

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	1.039699
O1	H8	1.017027
O1	H3	1.039076
H4	O11	0.963877
O5	H6	0.979292
O5	H9	0.963340
O7	H10	0.961755
O7	B22	1.453089
O11	H12	0.993799
O13	H15	0.963710
O13	H14	0.971896
O16	H17	0.963875
O16	H18	0.994140
O19	H21	0.979003
O19	H20	0.962992
B22	F23	1.397764
B22	F24	1.427141
B22	F25	1.397828

Solvation input


CPCM Dielectric	-0.07742243Eh
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	-858.02293447	Eh
Nuclear Repulsion	795.26456270	Eh
Electronic Energy	-1653.28749717	Eh
One Electron Energy	-2774.28038298	Eh
Two Electron Energy	1120.99288581	Eh
Potential Energy	-1710.73847117	Eh
Kinetic Energy	852.71553670	Eh
Virial Ratio	2.00622411

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.42608	-19.10700	1.31908
y	6.09672	-5.24314	0.85359
z	-1.81024	0.60857	-1.20167
μ [Debye]			5.02776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02293447	Eh
Dispersion correction	-0.00961313	Eh
Final Single Point Energy	-857.94901603	Eh
CPCM Dielectric	-0.07742243	Eh
Nuclear Repulsion	795.2645627	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF74_orca
O	0.614059	2.039237	0.747251
H	0.937497	1.398167	1.499636
H	1.370487	2.132302	0.040964
H	0.619248	0.392992	3.166878
O	1.532164	0.508335	-2.770766
H	1.447508	-0.313613	-2.245240
O	-1.389318	0.898590	-0.359626
H	-0.186411	1.598305	0.301772
H	0.623336	0.807234	-2.881721
H	-1.968787	1.492393	-0.846404
O	1.365405	0.483865	2.563479
H	1.487480	-0.420365	2.169337
O	1.121345	-1.723423	-1.194600
H	0.150922	-1.673166	-1.173183
H	1.318574	-2.553118	-1.643466
O	2.437549	2.236656	-0.968949
H	2.387533	3.113353	-1.366217
H	2.147612	1.608241	-1.682684
O	1.674010	-1.943195	1.511217
H	0.912083	-2.431689	1.839503
H	1.513876	-1.866395	0.548502
B	-1.997890	-0.383417	-0.047720
F	-3.392807	-0.299740	-0.022373
F	-1.644206	-1.355034	-1.031594
F	-1.518174	-0.835614	1.185000

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	1.040032
O1	H8	1.016673
O1	H3	1.039079
H4	O11	0.963898
O5	H6	0.979256
O5	H9	0.963130
O7	H10	0.961946
O7	B22	1.452992
O11	H12	0.993923
O13	H15	0.963729
O13	H14	0.971959
O16	H17	0.963806
O16	H18	0.994176
O19	H21	0.978959
O19	H20	0.962772
B22	F23	1.397654
B22	F24	1.427284
B22	F25	1.397930

Solvation input


CPCM Dielectric	-0.07753283Eh
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	-858.02292372	Eh
Nuclear Repulsion	795.16006505	Eh
Electronic Energy	-1653.18298877	Eh
One Electron Energy	-2774.06238553	Eh
Two Electron Energy	1120.87939676	Eh
Potential Energy	-1710.73818937	Eh
Kinetic Energy	852.71526565	Eh
Virial Ratio	2.00622442

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.44502	-19.11820	1.32681
y	6.12351	-5.25735	0.86616
z	-1.83045	0.62614	-1.20431
μ [Debye]			5.05878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02292372	Eh
Dispersion correction	-0.00961271	Eh
Final Single Point Energy	-857.9490154	Eh
CPCM Dielectric	-0.07753283	Eh
Nuclear Repulsion	795.16006505	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF74_orca
O	0.614304	2.038556	0.746047
H	0.938943	1.396791	1.497698
H	1.370092	2.133363	0.039321
H	0.618730	0.395258	3.165846
O	1.536029	0.510027	-2.770444
H	1.448185	-0.312650	-2.246606
O	-1.391173	0.895778	-0.356912
H	-0.185926	1.597245	0.301271
H	0.628228	0.810630	-2.883826
H	-1.968372	1.487285	-0.849487
O	1.365566	0.485245	2.563139
H	1.488212	-0.419666	2.170507
O	1.119004	-1.721378	-1.195610
H	0.148537	-1.671625	-1.174110
H	1.316605	-2.551057	-1.644404
O	2.439970	2.237379	-0.967411
H	2.390303	3.113376	-1.366165
H	2.152558	1.607514	-1.680890
O	1.671948	-1.941121	1.510042
H	0.910613	-2.430523	1.837667
H	1.512824	-1.865140	0.547133
B	-1.999934	-0.386030	-0.044891
F	-3.394846	-0.302014	-0.018532
F	-1.647501	-1.358774	-1.028280
F	-1.519812	-0.837575	1.187916

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	1.040304
O1	H8	1.016341
O1	H3	1.039070
H4	O11	0.963907
O5	H6	0.979245
O5	H9	0.962975
O7	H10	0.962117
O7	B22	1.452921
O11	H12	0.994015
O13	H15	0.963758
O13	H14	0.971979
O16	H17	0.963765
O16	H18	0.994177
O19	H21	0.978921
O19	H20	0.962540
B22	F23	1.397688
B22	F24	1.427408
B22	F25	1.397935

Solvation input


CPCM Dielectric	-0.07758715Eh
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	-858.02291779	Eh
Nuclear Repulsion	795.07512056	Eh
Electronic Energy	-1653.09803835	Eh
One Electron Energy	-2773.89734049	Eh
Two Electron Energy	1120.79930214	Eh
Potential Energy	-1710.73885164	Eh
Kinetic Energy	852.71593385	Eh
Virial Ratio	2.00622362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.46803	-19.12974	1.33829
y	6.14386	-5.27800	0.86586
z	-1.86587	0.64468	-1.22119
μ [Debye]			5.10393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02291779	Eh
Dispersion correction	-0.00961092	Eh
Final Single Point Energy	-857.94902429	Eh
CPCM Dielectric	-0.07758715	Eh
Nuclear Repulsion	795.07512056	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF74_orca
O	0.614304	2.038556	0.746047
H	0.938943	1.396791	1.497698
H	1.370092	2.133363	0.039321
H	0.618730	0.395258	3.165846
O	1.536029	0.510027	-2.770444
H	1.448185	-0.312650	-2.246606
O	-1.391173	0.895778	-0.356912
H	-0.185926	1.597245	0.301271
H	0.628228	0.810630	-2.883826
H	-1.968372	1.487285	-0.849487
O	1.365566	0.485245	2.563139
H	1.488212	-0.419666	2.170507
O	1.119004	-1.721378	-1.195610
H	0.148537	-1.671625	-1.174110
H	1.316605	-2.551057	-1.644404
O	2.439970	2.237379	-0.967411
H	2.390303	3.113376	-1.366165
H	2.152558	1.607514	-1.680890
O	1.671948	-1.941121	1.510042
H	0.910613	-2.430523	1.837667
H	1.512824	-1.865140	0.547133
B	-1.999934	-0.386030	-0.044891
F	-3.394846	-0.302014	-0.018532
F	-1.647501	-1.358774	-1.028280
F	-1.519812	-0.837575	1.187916

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	1.040304
O1	H8	1.016341
O1	H3	1.039070
H4	O11	0.963907
O5	H6	0.979245
O5	H9	0.962975
O7	H10	0.962117
O7	B22	1.452921
O11	H12	0.994015
O13	H15	0.963758
O13	H14	0.971979
O16	H17	0.963765
O16	H18	0.994177
O19	H21	0.978921
O19	H20	0.962540
B22	F23	1.397688
B22	F24	1.427408
B22	F25	1.397935

Solvation input


CPCM Dielectric	-0.07759386Eh
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	-858.02291173	Eh
Nuclear Repulsion	795.07512056	Eh
Electronic Energy	-1653.09803230	Eh
One Electron Energy	-2773.89727087	Eh
Two Electron Energy	1120.79923858	Eh
Potential Energy	-1710.73848440	Eh
Kinetic Energy	852.71557267	Eh
Virial Ratio	2.00622404

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.46803	-19.12929	1.33874
y	6.14386	-5.27785	0.86601
z	-1.86587	0.64534	-1.22052
μ [Debye]			5.10381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02291173	Eh
Dispersion correction	-0.00961092	Eh
Final Single Point Energy	-857.94901823	Eh
CPCM Dielectric	-0.07759386	Eh
Nuclear Repulsion	795.07512056	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