/7H2O/7H2O-BF3/water CONF167

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF167_orca
O	-0.171157	2.392789	-0.554758
H	-0.174963	2.659950	0.422523
H	0.848432	2.316370	-0.858107
H	-1.051389	2.836651	2.277949
O	2.638991	-0.345372	-0.661808
H	2.227794	-0.425288	0.205259
O	-1.196651	0.031265	-0.564487
H	-0.586356	1.469211	-0.591083
H	1.998300	-0.786603	-1.271586
H	-2.053393	0.045839	-1.008654
O	-0.141745	2.931898	1.970559
H	0.305017	2.148232	2.320639
O	0.126683	-3.763143	-0.923603
H	0.895275	-3.912955	-0.360100
H	-0.490050	-3.282901	-0.354968
O	2.181933	2.177002	-1.255793
H	2.724981	2.725335	-0.676539
H	2.416512	1.230614	-1.032025
O	0.737029	-1.412906	-2.258434
H	0.031895	-0.875279	-1.866252
H	0.579423	-2.302402	-1.876848
B	-1.257964	-0.626867	0.739549
F	-2.231751	-0.043294	1.557014
F	-1.570739	-1.998979	0.604045
F	0.000958	-0.511522	1.340700

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	1.013147
O1	H8	1.013265
O1	H3	1.066500
H4	O11	0.964890
O5	H6	0.962951
O5	H9	0.988433
O7	H10	0.965144
O7	B22	1.461987
O11	H12	0.967618
O13	H14	0.964735
O13	H15	0.966611
O16	H18	1.000375
O16	H17	0.964938
O19	H20	0.969569
O19	H21	0.980638
B22	F25	1.399847
B22	F23	1.398952
B22	F24	1.413818

Solvation input


CPCM Dielectric	-0.07972781Eh
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	-858.02058078	Eh
Nuclear Repulsion	798.17783444	Eh
Electronic Energy	-1656.19841522	Eh
One Electron Energy	-2779.12202538	Eh
Two Electron Energy	1122.92361016	Eh
Potential Energy	-1710.71755676	Eh
Kinetic Energy	852.69697599	Eh
Virial Ratio	2.00624326

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.29710	-11.63853	0.65858
y	7.44114	-4.92798	2.51317
z	-8.33981	9.71785	1.37804
μ [Debye]			7.47510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02058078	Eh
Dispersion correction	-0.00990272	Eh
Final Single Point Energy	-857.94709794	Eh
CPCM Dielectric	-0.07972781	Eh
Nuclear Repulsion	798.17783444	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF167_orca
O	-0.172585	2.393735	-0.554467
H	-0.167088	2.653908	0.425435
H	0.843234	2.312959	-0.867956
H	-1.051531	2.831586	2.281025
O	2.639074	-0.347125	-0.663016
H	2.229273	-0.428512	0.204737
O	-1.196966	0.028000	-0.569991
H	-0.591890	1.470178	-0.593597
H	1.996347	-0.785941	-1.271863
H	-2.053723	0.044755	-1.012353
O	-0.142953	2.930642	1.972321
H	0.310939	2.158457	2.331997
O	0.130754	-3.764561	-0.922457
H	0.898618	-3.909942	-0.360350
H	-0.489241	-3.288587	-0.353165
O	2.182138	2.173989	-1.255244
H	2.722863	2.723747	-0.675854
H	2.418132	1.228737	-1.029122
O	0.735982	-1.409382	-2.257503
H	0.030755	-0.871943	-1.864951
H	0.580004	-2.296329	-1.872497
B	-1.259256	-0.625497	0.736898
F	-2.230531	-0.038516	1.554799
F	-1.575685	-1.998532	0.604966
F	0.000391	-0.508184	1.335413

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	1.013868
O1	H8	1.015040
O1	H3	1.066156
H4	O11	0.964689
O5	H6	0.963097
O5	H9	0.988105
O7	H10	0.964364
O7	B22	1.462497
O11	H12	0.965222
O13	H14	0.962660
O13	H15	0.966974
O16	H18	1.000163
O16	H17	0.964526
O19	H20	0.969682
O19	H21	0.979405
B22	F25	1.399533
B22	F23	1.398887
B22	F24	1.415188

Solvation input


CPCM Dielectric	-0.07969213Eh
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	-858.02056690	Eh
Nuclear Repulsion	798.21009820	Eh
Electronic Energy	-1656.23066510	Eh
One Electron Energy	-2779.19151451	Eh
Two Electron Energy	1122.96084941	Eh
Potential Energy	-1710.72293026	Eh
Kinetic Energy	852.70236336	Eh
Virial Ratio	2.00623688

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.31118	-11.65158	0.65960
y	7.42490	-4.90856	2.51635
z	-8.31241	9.70647	1.39406
μ [Debye]			7.50174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0205669	Eh
Dispersion correction	-0.00990291	Eh
Final Single Point Energy	-857.94713607	Eh
CPCM Dielectric	-0.07969213	Eh
Nuclear Repulsion	798.2100982	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF167_orca
O	-0.173707	2.393038	-0.553194
H	-0.177245	2.647446	0.428928
H	0.844146	2.308442	-0.854875
H	-1.048115	2.831483	2.286998
O	2.640001	-0.348876	-0.663189
H	2.230624	-0.430566	0.204835
O	-1.198321	0.025180	-0.577259
H	-0.593451	1.468534	-0.599848
H	1.995755	-0.786312	-1.271326
H	-2.055182	0.044335	-1.018335
O	-0.141532	2.931526	1.973255
H	0.319207	2.169465	2.341791
O	0.136712	-3.766792	-0.920442
H	0.904759	-3.907757	-0.359699
H	-0.485903	-3.294825	-0.350590
O	2.180425	2.170320	-1.257727
H	2.724248	2.719449	-0.681248
H	2.418842	1.225256	-1.033706
O	0.734675	-1.403505	-2.254673
H	0.028462	-0.867756	-1.860858
H	0.578656	-2.290006	-1.871319
B	-1.261572	-0.623696	0.732616
F	-2.231015	-0.033783	1.550233
F	-1.581767	-1.997563	0.603562
F	-0.001670	-0.505394	1.329320

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	1.014544
O1	H8	1.016400
O1	H3	1.064985
H4	O11	0.964539
O5	H6	0.963187
O5	H9	0.988045
O7	H10	0.963912
O7	B22	1.463152
O11	H12	0.963761
O13	H14	0.961353
O13	H15	0.967023
O16	H18	1.000087
O16	H17	0.964165
O19	H20	0.969976
O19	H21	0.978359
B22	F25	1.399073
B22	F23	1.398683
B22	F24	1.416577

Solvation input


CPCM Dielectric	-0.07976654Eh
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	-858.02055302	Eh
Nuclear Repulsion	798.27970576	Eh
Electronic Energy	-1656.30025878	Eh
One Electron Energy	-2779.33891232	Eh
Two Electron Energy	1123.03865354	Eh
Potential Energy	-1710.72583030	Eh
Kinetic Energy	852.70527729	Eh
Virial Ratio	2.00623343

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.33538	-11.67425	0.66112
y	7.40486	-4.88856	2.51630
z	-8.26486	9.68563	1.42077
μ [Debye]			7.53481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02055302	Eh
Dispersion correction	-0.00990425	Eh
Final Single Point Energy	-857.94716657	Eh
CPCM Dielectric	-0.07976654	Eh
Nuclear Repulsion	798.27970576	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF167_orca
O	-0.175040	2.392449	-0.551254
H	-0.172570	2.645521	0.431454
H	0.840218	2.307584	-0.859482
H	-1.047119	2.830725	2.287896
O	2.641097	-0.351071	-0.663294
H	2.231690	-0.433050	0.204651
O	-1.199342	0.025189	-0.580666
H	-0.594751	1.468118	-0.597870
H	1.995430	-0.786262	-1.272033
H	-2.056313	0.045292	-1.022025
O	-0.140801	2.933183	1.974197
H	0.324281	2.175475	2.347476
O	0.140460	-3.768718	-0.919008
H	0.909802	-3.907024	-0.358507
H	-0.482898	-3.298153	-0.349351
O	2.179581	2.167623	-1.258345
H	2.722136	2.717877	-0.681598
H	2.417840	1.222994	-1.032028
O	0.732348	-1.399621	-2.253029
H	0.026243	-0.865511	-1.856061
H	0.578155	-2.287239	-1.871625
B	-1.263045	-0.622978	0.729797
F	-2.232435	-0.032278	1.546534
F	-1.584477	-1.996816	0.600756
F	-0.003466	-0.505662	1.326686

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	1.014774
O1	H8	1.016227
O1	H3	1.064404
H4	O11	0.964529
O5	H6	0.963153
O5	H9	0.988352
O7	H10	0.964158
O7	B22	1.463384
O11	H12	0.964241
O13	H14	0.961861
O13	H15	0.966704
O16	H18	1.000155
O16	H17	0.964252
O19	H20	0.970279
O19	H21	0.978320
B22	F25	1.398778
B22	F23	1.398464
B22	F24	1.416828

Solvation input


CPCM Dielectric	-0.07983607Eh
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	-858.02049992	Eh
Nuclear Repulsion	798.30694182	Eh
Electronic Energy	-1656.32744173	Eh
One Electron Energy	-2779.39824076	Eh
Two Electron Energy	1123.07079902	Eh
Potential Energy	-1710.72191938	Eh
Kinetic Energy	852.70141947	Eh
Virial Ratio	2.00623792

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.35489	-11.68791	0.66698
y	7.40092	-4.88161	2.51931
z	-8.23648	9.66811	1.43164
μ [Debye]			7.55789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02049992	Eh
Dispersion correction	-0.00990476	Eh
Final Single Point Energy	-857.94710721	Eh
CPCM Dielectric	-0.07983607	Eh
Nuclear Repulsion	798.30694182	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF167_orca
O	-0.177345	2.391066	-0.546927
H	-0.172725	2.643455	0.436281
H	0.835816	2.305625	-0.857635
H	-1.042753	2.834910	2.294514
O	2.642375	-0.354300	-0.664637
H	2.235896	-0.435330	0.204748
O	-1.202162	0.025784	-0.587507
H	-0.598253	1.467882	-0.596344
H	1.993650	-0.789215	-1.271047
H	-2.059488	0.047113	-1.028833
O	-0.138280	2.937105	1.975252
H	0.331473	2.183606	2.352373
O	0.148280	-3.772157	-0.916756
H	0.918353	-3.907959	-0.355336
H	-0.477068	-3.304388	-0.347596
O	2.177485	2.164091	-1.258427
H	2.721907	2.713441	-0.682313
H	2.416427	1.219030	-1.034341
O	0.727922	-1.394417	-2.250159
H	0.021897	-0.860774	-1.851101
H	0.577380	-2.282178	-1.867719
B	-1.265713	-0.622489	0.723295
F	-2.234328	-0.030086	1.539242
F	-1.587658	-1.996064	0.594984
F	-0.006086	-0.506106	1.319306

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	1.015096
O1	H8	1.015812
O1	H3	1.063172
H4	O11	0.964595
O5	H6	0.963131
O5	H9	0.988801
O7	H10	0.964485
O7	B22	1.463728
O11	H12	0.964701
O13	H14	0.962625
O13	H15	0.966339
O16	H18	1.000224
O16	H17	0.964411
O19	H20	0.970821
O19	H21	0.978286
B22	F25	1.398368
B22	F23	1.398187
B22	F24	1.416623

Solvation input


CPCM Dielectric	-0.07994808Eh
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	-858.02060218	Eh
Nuclear Repulsion	798.42014292	Eh
Electronic Energy	-1656.44074511	Eh
One Electron Energy	-2779.64208753	Eh
Two Electron Energy	1123.20134242	Eh
Potential Energy	-1710.72094739	Eh
Kinetic Energy	852.70034520	Eh
Virial Ratio	2.00623930

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.38202	-11.71315	0.66887
y	7.39606	-4.87488	2.52118
z	-8.16945	9.63075	1.46130
μ [Debye]			7.59956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02060218	Eh
Dispersion correction	-0.00990521	Eh
Final Single Point Energy	-857.94719176	Eh
CPCM Dielectric	-0.07994808	Eh
Nuclear Repulsion	798.42014292	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF167_orca
O	-0.186443	2.385032	-0.526186
H	-0.172980	2.631612	0.460498
H	0.817016	2.293986	-0.845127
H	-1.023296	2.844373	2.321869
O	2.649521	-0.373274	-0.670294
H	2.251335	-0.455410	0.202795
O	-1.215887	0.027515	-0.622560
H	-0.615764	1.467280	-0.591502
H	1.985816	-0.793630	-1.274151
H	-2.074341	0.056757	-1.063262
O	-0.127980	2.959140	1.980066
H	0.376758	2.240182	2.387535
O	0.189244	-3.789908	-0.904416
H	0.965107	-3.903636	-0.342461
H	-0.448250	-3.339496	-0.336328
O	2.168765	2.142945	-1.261111
H	2.717961	2.696523	-0.693172
H	2.410762	1.200143	-1.031012
O	0.704916	-1.368933	-2.233012
H	-0.000261	-0.842104	-1.817697
H	0.569219	-2.261489	-1.858154
B	-1.280625	-0.620287	0.690682
F	-2.244636	-0.018094	1.503045
F	-1.608608	-1.991952	0.564984
F	-0.020462	-0.509630	1.282524

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	1.017118
O1	H8	1.015309
O1	H3	1.056855
H4	O11	0.965190
O5	H6	0.963111
O5	H9	0.990882
O7	H10	0.965410
O7	B22	1.465757
O11	H12	0.968345
O13	H14	0.964723
O13	H15	0.965398
O16	H18	1.000192
O16	H17	0.964686
O19	H20	0.973298
O19	H21	0.977542
B22	F25	1.396615
B22	F23	1.397100
B22	F24	1.415923

Solvation input


CPCM Dielectric	-0.08062112Eh
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	-858.02056736	Eh
Nuclear Repulsion	798.83467094	Eh
Electronic Energy	-1656.85523829	Eh
One Electron Energy	-2780.55139962	Eh
Two Electron Energy	1123.69616133	Eh
Potential Energy	-1710.70558073	Eh
Kinetic Energy	852.68501337	Eh
Virial Ratio	2.00625736

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.53420	-11.85104	0.68316
y	7.38099	-4.83525	2.54574
z	-7.83277	9.43986	1.60710
μ [Debye]			7.84682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02056736	Eh
Dispersion correction	-0.00990466	Eh
Final Single Point Energy	-857.94708801	Eh
CPCM Dielectric	-0.08062112	Eh
Nuclear Repulsion	798.83467094	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF167_orca
O	-0.181996	2.388247	-0.534656
H	-0.172660	2.638274	0.450310
H	0.825740	2.299885	-0.849730
H	-1.031152	2.840865	2.309422
O	2.645877	-0.365203	-0.668144
H	2.244954	-0.447767	0.203651
O	-1.210276	0.027730	-0.606663
H	-0.608219	1.468358	-0.592938
H	1.988267	-0.791121	-1.272913
H	-2.067933	0.053353	-1.047936
O	-0.131823	2.950764	1.978083
H	0.356603	2.216145	2.370287
O	0.172451	-3.782318	-0.909715
H	0.945532	-3.903797	-0.347869
H	-0.460706	-3.325033	-0.341497
O	2.172985	2.152793	-1.259688
H	2.719916	2.704403	-0.688085
H	2.413252	1.209032	-1.032083
O	0.714309	-1.381516	-2.240236
H	0.008804	-0.852669	-1.831018
H	0.572573	-2.272801	-1.863896
B	-1.274623	-0.621979	0.704700
F	-2.240836	-0.024838	1.519173
F	-1.599557	-1.993955	0.576266
F	-0.014554	-0.509208	1.298636

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	1.016247
O1	H8	1.015509
O1	H3	1.059534
H4	O11	0.964705
O5	H6	0.963111
O5	H9	0.989749
O7	H10	0.964860
O7	B22	1.464901
O11	H12	0.965427
O13	H14	0.963370
O13	H15	0.965851
O16	H18	1.000109
O16	H17	0.964436
O19	H20	0.972047
O19	H21	0.977809
B22	F25	1.397588
B22	F23	1.397681
B22	F24	1.415767

Solvation input


CPCM Dielectric	-0.08030883Eh
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	-858.02061641	Eh
Nuclear Repulsion	798.61693964	Eh
Electronic Energy	-1656.63755604	Eh
One Electron Energy	-2780.07601937	Eh
Two Electron Energy	1123.43846333	Eh
Potential Energy	-1710.71658105	Eh
Kinetic Energy	852.69596465	Eh
Virial Ratio	2.00624449

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.47028	-11.79544	0.67484
y	7.39435	-4.86004	2.53431
z	-7.97794	9.52012	1.54218
μ [Debye]			7.73328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02061641	Eh
Dispersion correction	-0.00990332	Eh
Final Single Point Energy	-857.94717873	Eh
CPCM Dielectric	-0.08030883	Eh
Nuclear Repulsion	798.61693964	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF167_orca
O	-0.181127	2.388963	-0.535741
H	-0.173598	2.639511	0.449097
H	0.827375	2.301313	-0.849064
H	-1.032135	2.837958	2.309875
O	2.644231	-0.364464	-0.668968
H	2.246897	-0.447810	0.204473
O	-1.210308	0.028364	-0.604781
H	-0.606951	1.468576	-0.593713
H	1.985679	-0.792254	-1.270797
H	-2.067623	0.054387	-1.046148
O	-0.134138	2.952655	1.976528
H	0.359457	2.222720	2.370767
O	0.172378	-3.782381	-0.910494
H	0.945206	-3.898035	-0.347938
H	-0.463612	-3.326443	-0.343955
O	2.174356	2.155334	-1.258658
H	2.721849	2.704590	-0.685575
H	2.414112	1.210639	-1.035008
O	0.713539	-1.384383	-2.241584
H	0.008243	-0.857152	-1.830640
H	0.574118	-2.275988	-1.865168
B	-1.275016	-0.623707	0.705461
F	-2.240966	-0.027735	1.521524
F	-1.600486	-1.994939	0.574353
F	-0.014550	-0.512077	1.299614

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	1.016237
O1	H8	1.015775
O1	H3	1.059684
H4	O11	0.964715
O5	H6	0.963182
O5	H9	0.989390
O7	H10	0.964609
O7	B22	1.464963
O11	H12	0.965332
O13	H14	0.962865
O13	H15	0.966090
O16	H18	0.999975
O16	H17	0.964290
O19	H20	0.971746
O19	H21	0.977797
B22	F25	1.397946
B22	F23	1.397927
B22	F24	1.415414

Solvation input


CPCM Dielectric	-0.08034582Eh
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	-858.02058408	Eh
Nuclear Repulsion	798.45588661	Eh
Electronic Energy	-1656.47647069	Eh
One Electron Energy	-2779.76298332	Eh
Two Electron Energy	1123.28651263	Eh
Potential Energy	-1710.72359036	Eh
Kinetic Energy	852.70300628	Eh
Virial Ratio	2.00623614

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.47840	-11.79347	0.68493
y	7.41077	-4.87448	2.53629
z	-7.97903	9.52615	1.54712
μ [Debye]			7.74956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02058408	Eh
Dispersion correction	-0.0098984	Eh
Final Single Point Energy	-857.94719432	Eh
CPCM Dielectric	-0.08034582	Eh
Nuclear Repulsion	798.45588661	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF167_orca
O	-0.181127	2.388963	-0.535741
H	-0.173598	2.639511	0.449097
H	0.827375	2.301313	-0.849064
H	-1.032135	2.837958	2.309875
O	2.644231	-0.364464	-0.668968
H	2.246897	-0.447810	0.204473
O	-1.210308	0.028364	-0.604781
H	-0.606951	1.468576	-0.593713
H	1.985679	-0.792254	-1.270797
H	-2.067623	0.054387	-1.046148
O	-0.134138	2.952655	1.976528
H	0.359457	2.222720	2.370767
O	0.172378	-3.782381	-0.910494
H	0.945206	-3.898035	-0.347938
H	-0.463612	-3.326443	-0.343955
O	2.174356	2.155334	-1.258658
H	2.721849	2.704590	-0.685575
H	2.414112	1.210639	-1.035008
O	0.713539	-1.384383	-2.241584
H	0.008243	-0.857152	-1.830640
H	0.574118	-2.275988	-1.865168
B	-1.275016	-0.623707	0.705461
F	-2.240966	-0.027735	1.521524
F	-1.600486	-1.994939	0.574353
F	-0.014550	-0.512077	1.299614

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	1.016237
O1	H8	1.015775
O1	H3	1.059684
H4	O11	0.964715
O5	H6	0.963182
O5	H9	0.989390
O7	H10	0.964609
O7	B22	1.464963
O11	H12	0.965332
O13	H14	0.962865
O13	H15	0.966090
O16	H18	0.999975
O16	H17	0.964290
O19	H20	0.971746
O19	H21	0.977797
B22	F25	1.397946
B22	F23	1.397927
B22	F24	1.415414

Solvation input


CPCM Dielectric	-0.08034460Eh
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	-858.02055316	Eh
Nuclear Repulsion	798.45588661	Eh
Electronic Energy	-1656.47643977	Eh
One Electron Energy	-2779.76150923	Eh
Two Electron Energy	1123.28506947	Eh
Potential Energy	-1710.72161703	Eh
Kinetic Energy	852.70106387	Eh
Virial Ratio	2.00623840

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.47840	-11.79329	0.68511
y	7.41077	-4.87461	2.53616
z	-7.97903	9.52609	1.54706
μ [Debye]			7.74931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02055316	Eh
Dispersion correction	-0.0098984	Eh
Final Single Point Energy	-857.9471634	Eh
CPCM Dielectric	-0.0803446	Eh
Nuclear Repulsion	798.45588661	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF167_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496385
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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