/7H2O/7H2O-BF3/water CONF50

Title:	/7H2O/7H2O-BF3/water CONF50_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496441
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 CONF50_orca
O	0.463003	1.959403	-0.345418
H	0.796566	1.814384	0.628788
H	1.079901	1.447981	-1.007578
H	1.827073	0.858723	2.078545
O	2.957975	-0.374177	2.066355
H	3.788530	0.049784	1.825044
O	-1.703074	0.588639	-0.524306
H	-0.433098	1.480801	-0.406031
H	2.691495	-0.864866	1.262567
H	-2.486389	1.151314	-0.556717
O	1.141286	1.576533	2.044166
H	0.346272	1.174179	2.414064
O	2.043683	-1.520852	-0.257126
H	2.294126	-2.410410	-0.528344
H	1.089942	-1.562889	-0.089151
O	1.782691	0.605380	-2.013457
H	1.006541	0.317884	-2.546566
H	2.011034	-0.186966	-1.485726
O	-0.600268	-0.160375	-3.157007
H	-1.097307	0.078934	-2.358993
H	-0.565130	-1.122161	-3.130728
B	-1.812601	-0.489976	0.458203
F	-3.022470	-1.170012	0.334994
F	-0.757207	-1.393512	0.203421
F	-1.687452	-0.011691	1.770566

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	1.039890
O1	H8	1.017709
O1	H3	1.039505
H4	O11	0.993346
O5	H6	0.963221
O5	H9	0.978704
O7	H10	0.965006
O7	B22	1.463124
O11	H12	0.964759
O13	H15	0.969332
O13	H14	0.963117
O16	H17	0.984514
O16	H18	0.979006
O19	H20	0.970125
O19	H21	0.962786
B22	F23	1.393346
B22	F25	1.402396
B22	F24	1.412497

Solvation input


CPCM Dielectric	-0.07475159Eh
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	-858.02820012	Eh
Nuclear Repulsion	808.65860852	Eh
Electronic Energy	-1666.68680864	Eh
One Electron Energy	-2799.84953228	Eh
Two Electron Energy	1133.16272364	Eh
Potential Energy	-1710.72611498	Eh
Kinetic Energy	852.69791486	Eh
Virial Ratio	2.00625108

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.79491	-16.57709	2.21783
y	5.34465	-5.92548	-0.58084
z	-6.67314	5.61394	-1.05920
μ [Debye]			6.41925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02820012	Eh
Dispersion correction	-0.01029472	Eh
Final Single Point Energy	-857.9496509	Eh
CPCM Dielectric	-0.07475159	Eh
Nuclear Repulsion	808.65860852	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF50_orca
O	0.463137	1.957921	-0.345372
H	0.794340	1.802933	0.628101
H	1.079738	1.448350	-1.009375
H	1.825063	0.856763	2.079727
O	2.954954	-0.377192	2.068812
H	3.787644	0.045819	1.834833
O	-1.705522	0.587799	-0.526735
H	-0.433791	1.482888	-0.411777
H	2.693550	-0.864504	1.261143
H	-2.487851	1.150387	-0.555743
O	1.139485	1.574950	2.043445
H	0.343218	1.174428	2.412435
O	2.045607	-1.518830	-0.260104
H	2.297617	-2.407879	-0.532144
H	1.092139	-1.562014	-0.093292
O	1.782527	0.608291	-2.015882
H	1.006143	0.316290	-2.546242
H	2.015078	-0.181711	-1.486563
O	-0.599825	-0.161680	-3.157643
H	-1.097814	0.077715	-2.359909
H	-0.565529	-1.123381	-3.130725
B	-1.812099	-0.487855	0.459547
F	-3.023986	-1.167406	0.345107
F	-0.756370	-1.391304	0.207322
F	-1.682323	-0.004727	1.770600

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	1.039888
O1	H8	1.017126
O1	H3	1.039596
H4	O11	0.993542
O5	H6	0.962838
O5	H9	0.978843
O7	H10	0.964046
O7	B22	1.463264
O11	H12	0.964683
O13	H15	0.968913
O13	H14	0.963288
O16	H17	0.984540
O16	H18	0.978960
O19	H20	0.970403
O19	H21	0.962689
B22	F23	1.394115
B22	F25	1.403251
B22	F24	1.412233

Solvation input


CPCM Dielectric	-0.07487719Eh
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	-858.02819791	Eh
Nuclear Repulsion	808.67770106	Eh
Electronic Energy	-1666.70589897	Eh
One Electron Energy	-2799.88453450	Eh
Two Electron Energy	1133.17863553	Eh
Potential Energy	-1710.72603295	Eh
Kinetic Energy	852.69783504	Eh
Virial Ratio	2.00625117

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.78978	-16.56238	2.22740
y	5.31296	-5.90469	-0.59173
z	-6.70372	5.63572	-1.06800
μ [Debye]			6.45640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02819791	Eh
Dispersion correction	-0.01029652	Eh
Final Single Point Energy	-857.94963781	Eh
CPCM Dielectric	-0.07487719	Eh
Nuclear Repulsion	808.67770106	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF50_orca
O	0.462636	1.956577	-0.347741
H	0.790125	1.805268	0.628070
H	1.081078	1.442368	-1.006926
H	1.821656	0.851081	2.077518
O	2.951478	-0.382185	2.073893
H	3.785992	0.039451	1.845481
O	-1.709548	0.585506	-0.530243
H	-0.433837	1.483370	-0.414630
H	2.693788	-0.867441	1.263602
H	-2.490812	1.148212	-0.555649
O	1.135726	1.569165	2.040440
H	0.337975	1.169805	2.407518
O	2.050989	-1.514715	-0.264988
H	2.305087	-2.402804	-0.538760
H	1.097768	-1.559501	-0.099666
O	1.783375	0.612727	-2.019512
H	1.006296	0.320189	-2.548766
H	2.018878	-0.178067	-1.493035
O	-0.597957	-0.164898	-3.157838
H	-1.097771	0.073850	-2.360662
H	-0.563883	-1.126526	-3.130317
B	-1.812383	-0.483677	0.463389
F	-3.027438	-1.161891	0.360493
F	-0.756495	-1.387295	0.215223
F	-1.677582	0.007502	1.772681

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	1.040361
O1	H8	1.015905
O1	H3	1.039907
H4	O11	0.993740
O5	H6	0.962477
O5	H9	0.979004
O7	H10	0.963149
O7	B22	1.463227
O11	H12	0.964698
O13	H15	0.968487
O13	H14	0.963441
O16	H17	0.984652
O16	H18	0.978772
O19	H20	0.970724
O19	H21	0.962625
B22	F23	1.395321
B22	F25	1.404875
B22	F24	1.411741

Solvation input


CPCM Dielectric	-0.07497593Eh
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	-858.02820871	Eh
Nuclear Repulsion	808.60629367	Eh
Electronic Energy	-1666.63450238	Eh
One Electron Energy	-2799.74476198	Eh
Two Electron Energy	1133.11025959	Eh
Potential Energy	-1710.72337594	Eh
Kinetic Energy	852.69516722	Eh
Virial Ratio	2.00625434

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.79332	-16.54891	2.24441
y	5.25891	-5.86262	-0.60371
z	-6.76131	5.67899	-1.08233
μ [Debye]			6.51676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02820871	Eh
Dispersion correction	-0.01029614	Eh
Final Single Point Energy	-857.94963651	Eh
CPCM Dielectric	-0.07497593	Eh
Nuclear Repulsion	808.60629367	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF50_orca
O	0.461153	1.956472	-0.349680
H	0.790030	1.796707	0.625281
H	1.078873	1.448762	-1.015936
H	1.816906	0.841402	2.077089
O	2.947270	-0.389902	2.081419
H	3.783937	0.031138	1.860123
O	-1.715556	0.582432	-0.533013
H	-0.433967	1.484818	-0.418514
H	2.694345	-0.872148	1.267808
H	-2.496241	1.145600	-0.555914
O	1.130497	1.558931	2.035839
H	0.330447	1.161009	2.399753
O	2.060442	-1.508437	-0.272155
H	2.316806	-2.394960	-0.548973
H	1.107494	-1.555401	-0.107545
O	1.784180	0.619046	-2.023860
H	1.008175	0.323581	-2.553457
H	2.023991	-0.171864	-1.499716
O	-0.594622	-0.170570	-3.157127
H	-1.096295	0.066756	-2.360452
H	-0.559501	-1.132195	-3.129263
B	-1.814626	-0.476708	0.471175
F	-3.033514	-1.152550	0.380613
F	-0.759426	-1.381297	0.227899
F	-1.675636	0.025487	1.778194

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	1.041266
O1	H8	1.014118
O1	H3	1.040790
H4	O11	0.993834
O5	H6	0.962423
O5	H9	0.979028
O7	H10	0.962887
O7	B22	1.462869
O11	H12	0.964808
O13	H15	0.968200
O13	H14	0.963470
O16	H17	0.984864
O16	H18	0.978660
O19	H20	0.970922
O19	H21	0.962669
B22	F23	1.396657
B22	F25	1.407060
B22	F24	1.410997

Solvation input


CPCM Dielectric	-0.07511918Eh
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	-858.02817611	Eh
Nuclear Repulsion	808.36467689	Eh
Electronic Energy	-1666.39285301	Eh
One Electron Energy	-2799.27690085	Eh
Two Electron Energy	1132.88404785	Eh
Potential Energy	-1710.71752396	Eh
Kinetic Energy	852.68934785	Eh
Virial Ratio	2.00626116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.82334	-16.54221	2.28114
y	5.17535	-5.79627	-0.62092
z	-6.86316	5.74776	-1.11540
μ [Debye]			6.64438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02817611	Eh
Dispersion correction	-0.01029118	Eh
Final Single Point Energy	-857.94962899	Eh
CPCM Dielectric	-0.07511918	Eh
Nuclear Repulsion	808.36467689	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF50_orca
O	0.459831	1.955248	-0.356095
H	0.788266	1.780785	0.619436
H	1.077104	1.455937	-1.032435
H	1.803629	0.815719	2.074751
O	2.933939	-0.412037	2.097803
H	3.779669	0.009267	1.908416
O	-1.730627	0.574322	-0.538085
H	-0.433555	1.489734	-0.429807
H	2.703611	-0.880111	1.268941
H	-2.509605	1.140636	-0.558254
O	1.114997	1.530779	2.024127
H	0.309506	1.131859	2.375619
O	2.084346	-1.490529	-0.294014
H	2.348698	-2.372108	-0.579050
H	1.132780	-1.547375	-0.127285
O	1.784821	0.638391	-2.039963
H	1.010734	0.328111	-2.564873
H	2.041585	-0.148172	-1.516851
O	-0.587174	-0.187222	-3.154928
H	-1.091994	0.046603	-2.359115
H	-0.544138	-1.148680	-3.124712
B	-1.823213	-0.457347	0.493775
F	-3.051149	-1.126312	0.434447
F	-0.772398	-1.368172	0.265455
F	-1.674428	0.076911	1.792322

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	1.044015
O1	H8	1.010087
O1	H3	1.042964
H4	O11	0.994026
O5	H6	0.963651
O5	H9	0.979365
O7	H10	0.963289
O7	B22	1.462070
O11	H12	0.965142
O13	H15	0.967733
O13	H14	0.963488
O16	H17	0.985401
O16	H18	0.978905
O19	H21	0.962895
O19	H20	0.970997
B22	F25	1.412017
B22	F24	1.409235
B22	F23	1.399593

Solvation input


CPCM Dielectric	-0.07574164Eh
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	-858.02795891	Eh
Nuclear Repulsion	807.61545037	Eh
Electronic Energy	-1665.64340928	Eh
One Electron Energy	-2797.81779620	Eh
Two Electron Energy	1132.17438692	Eh
Potential Energy	-1710.69065218	Eh
Kinetic Energy	852.66269327	Eh
Virial Ratio	2.00629237

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.94559	-16.54397	2.40162
y	4.94745	-5.61736	-0.66991
z	-7.13299	5.94552	-1.18747
μ [Debye]			7.01953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02795891	Eh
Dispersion correction	-0.0102759	Eh
Final Single Point Energy	-857.94950465	Eh
CPCM Dielectric	-0.07574164	Eh
Nuclear Repulsion	807.61545037	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF50_orca
O	0.462207	1.956302	-0.354534
H	0.791393	1.785343	0.620696
H	1.078668	1.454514	-1.028884
H	1.806799	0.820731	2.075297
O	2.937885	-0.407157	2.092050
H	3.781111	0.015572	1.897575
O	-1.725428	0.577607	-0.532732
H	-0.432363	1.489689	-0.425993
H	2.704154	-0.877097	1.265982
H	-2.504920	1.143948	-0.558986
O	1.118832	1.536335	2.026880
H	0.314282	1.134760	2.377335
O	2.079317	-1.493362	-0.289555
H	2.342681	-2.375373	-0.573648
H	1.127686	-1.550348	-0.121859
O	1.783896	0.634848	-2.037817
H	1.008853	0.328065	-2.562790
H	2.036006	-0.152032	-1.513076
O	-0.589144	-0.185947	-3.153512
H	-1.092148	0.048926	-2.357285
H	-0.544030	-1.147274	-3.122876
B	-1.824625	-0.461508	0.489994
F	-3.048686	-1.131612	0.416302
F	-0.773844	-1.373010	0.261169
F	-1.683357	0.064312	1.789883

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	1.043391
O1	H8	1.011479
O1	H3	1.042383
H4	O11	0.993847
O5	H6	0.963094
O5	H9	0.978704
O7	H10	0.963867
O7	B22	1.461358
O11	H12	0.965081
O13	H15	0.967973
O13	H14	0.963334
O16	H17	0.985091
O16	H18	0.978822
O19	H21	0.962872
O19	H20	0.970647
B22	F25	1.409310
B22	F24	1.409730
B22	F23	1.397424

Solvation input


CPCM Dielectric	-0.07576291Eh
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	-858.02802089	Eh
Nuclear Repulsion	807.72571834	Eh
Electronic Energy	-1665.75373923	Eh
One Electron Energy	-2798.03379797	Eh
Two Electron Energy	1132.28005874	Eh
Potential Energy	-1710.71203120	Eh
Kinetic Energy	852.68401030	Eh
Virial Ratio	2.00626728

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.95811	-16.57100	2.38710
y	5.00321	-5.65940	-0.65619
z	-7.07595	5.90290	-1.17305
μ [Debye]			6.96328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02802089	Eh
Dispersion correction	-0.01027692	Eh
Final Single Point Energy	-857.94959582	Eh
CPCM Dielectric	-0.07576291	Eh
Nuclear Repulsion	807.72571834	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF50_orca
O	0.463719	1.957096	-0.355783
H	0.793678	1.782226	0.619258
H	1.079214	1.457315	-1.033231
H	1.802897	0.811757	2.074389
O	2.934514	-0.414661	2.093804
H	3.780739	0.009468	1.915193
O	-1.727173	0.576702	-0.530254
H	-0.430938	1.491394	-0.426778
H	2.711200	-0.876653	1.260626
H	-2.505072	1.145717	-0.563278
O	1.114501	1.526742	2.023769
H	0.307952	1.120522	2.364779
O	2.086295	-1.485799	-0.297178
H	2.354079	-2.364900	-0.586116
H	1.135634	-1.550349	-0.127438
O	1.782763	0.642510	-2.044014
H	1.007489	0.332395	-2.566624
H	2.038875	-0.143174	-1.519334
O	-0.586266	-0.195509	-3.149421
H	-1.090443	0.039112	-2.354263
H	-0.533544	-1.156397	-3.116391
B	-1.831857	-0.455004	0.498245
F	-3.056618	-1.122378	0.427335
F	-0.784534	-1.372717	0.278976
F	-1.691837	0.080898	1.793359

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	1.044106
O1	H8	1.011103
O1	H3	1.042857
H4	O11	0.993808
O5	H6	0.963267
O5	H9	0.978515
O7	H10	0.964363
O7	B22	1.460543
O11	H12	0.965310
O13	H15	0.967851
O13	H14	0.963334
O16	H17	0.985060
O16	H18	0.978868
O19	H21	0.962900
O19	H20	0.970318
B22	F25	1.408587
B22	F24	1.409667
B22	F23	1.396587

Solvation input


CPCM Dielectric	-0.07611138Eh
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	-858.02794798	Eh
Nuclear Repulsion	807.46845354	Eh
Electronic Energy	-1665.49640152	Eh
One Electron Energy	-2797.53244202	Eh
Two Electron Energy	1132.03604050	Eh
Potential Energy	-1710.71406473	Eh
Kinetic Energy	852.68611675	Eh
Virial Ratio	2.00626471

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.04756	-16.61147	2.43609
y	4.93620	-5.60574	-0.66954
z	-7.16682	5.96603	-1.20079
μ [Debye]			7.11009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02794798	Eh
Dispersion correction	-0.01027066	Eh
Final Single Point Energy	-857.94959677	Eh
CPCM Dielectric	-0.07611138	Eh
Nuclear Repulsion	807.46845354	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF50_orca
O	0.463719	1.957096	-0.355783
H	0.793678	1.782226	0.619258
H	1.079214	1.457315	-1.033231
H	1.802897	0.811757	2.074389
O	2.934514	-0.414661	2.093804
H	3.780739	0.009468	1.915193
O	-1.727173	0.576702	-0.530254
H	-0.430938	1.491394	-0.426778
H	2.711200	-0.876653	1.260626
H	-2.505072	1.145717	-0.563278
O	1.114501	1.526742	2.023769
H	0.307952	1.120522	2.364779
O	2.086295	-1.485799	-0.297178
H	2.354079	-2.364900	-0.586116
H	1.135634	-1.550349	-0.127438
O	1.782763	0.642510	-2.044014
H	1.007489	0.332395	-2.566624
H	2.038875	-0.143174	-1.519334
O	-0.586266	-0.195509	-3.149421
H	-1.090443	0.039112	-2.354263
H	-0.533544	-1.156397	-3.116391
B	-1.831857	-0.455004	0.498245
F	-3.056618	-1.122378	0.427335
F	-0.784534	-1.372717	0.278976
F	-1.691837	0.080898	1.793359

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	1.044106
O1	H8	1.011103
O1	H3	1.042857
H4	O11	0.993808
O5	H6	0.963267
O5	H9	0.978515
O7	H10	0.964363
O7	B22	1.460543
O11	H12	0.965310
O13	H15	0.967851
O13	H14	0.963334
O16	H17	0.985060
O16	H18	0.978868
O19	H21	0.962900
O19	H20	0.970318
B22	F25	1.408587
B22	F24	1.409667
B22	F23	1.396587

Solvation input


CPCM Dielectric	-0.07611199Eh
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	-858.02792219	Eh
Nuclear Repulsion	807.46845354	Eh
Electronic Energy	-1665.49637573	Eh
One Electron Energy	-2797.53092063	Eh
Two Electron Energy	1132.03454490	Eh
Potential Energy	-1710.71242569	Eh
Kinetic Energy	852.68450349	Eh
Virial Ratio	2.00626658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.04756	-16.61134	2.43622
y	4.93620	-5.60588	-0.66969
z	-7.16682	5.96598	-1.20084
μ [Debye]			7.11052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02792219	Eh
Dispersion correction	-0.01027066	Eh
Final Single Point Energy	-857.94957099	Eh
CPCM Dielectric	-0.07611199	Eh
Nuclear Repulsion	807.46845354	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