/8H2O/8h2O-BF3/water CONF112

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF112_orca
B	0.056625	-1.522503	0.166779
F	-0.287864	-0.834344	-1.003445
F	-0.723055	-2.665913	0.266915
F	1.410987	-1.854284	0.140790
O	-0.179963	-0.680308	1.374421
H	-1.122703	-0.163830	1.403383
H	0.554002	0.009606	1.587461
H	1.421948	3.596845	-0.166795
H	-0.754269	2.623297	-0.260538
O	1.578315	1.067851	1.905694
H	1.300444	1.489228	2.727725
O	-2.307467	0.534449	1.396633
H	-2.124900	1.287560	0.775284
H	1.435289	1.748735	1.203475
H	-2.932038	-0.053403	0.912103
O	1.005866	2.730384	-0.109733
H	1.315294	2.221684	-0.903014
O	-1.712099	2.445410	-0.372161
H	-1.760120	1.921123	-1.179805
O	-3.828200	-1.181864	-0.081383
H	-3.558846	-2.036360	0.271714
H	-3.329744	-1.105750	-0.901521
O	3.756678	-0.203183	-0.858738
H	3.154120	-0.746992	-0.338518
H	4.113885	-0.812122	-1.513815
O	1.760045	1.179175	-2.146372
H	2.518118	0.708928	-1.736794
H	1.038254	0.542580	-2.092846

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.387557
B1	O5	1.491196
B1	F2	1.400593
B1	F4	1.394651
O5	H7	1.029598
O5	H6	1.075336
H8	O16	0.962878
H9	O18	0.980582
O10	H14	0.988520
O10	H11	0.964627
O12	H13	0.993268
O12	H15	0.985103
O16	H17	0.991875
O18	H19	0.964091
O20	H22	0.962745
O20	H21	0.963012
O23	H24	0.964071
O23	H25	0.963083
O26	H27	0.981611
O26	H28	0.963899

Solvation input


CPCM Dielectric	-0.07960666Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31037104	Eh
Nuclear Repulsion	939.03126817	Eh
Electronic Energy	-1873.34163921	Eh
One Electron Energy	-3165.94440292	Eh
Two Electron Energy	1292.60276372	Eh
Potential Energy	-1862.84806829	Eh
Kinetic Energy	928.53769725	Eh
Virial Ratio	2.00621695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19461	0.38553	0.58014
y	17.42526	-15.80374	1.62152
z	-0.19492	-0.45224	-0.64716
μ [Debye]			4.67630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31037104	Eh
Dispersion correction	-0.0114612	Eh
Final Single Point Energy	-934.22917523	Eh
CPCM Dielectric	-0.07960666	Eh
Nuclear Repulsion	939.03126817	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF112_orca
B	0.054745	-1.522841	0.166233
F	-0.295280	-0.830357	-1.000431
F	-0.723506	-2.667156	0.267110
F	1.410024	-1.855100	0.134095
O	-0.179195	-0.681184	1.375683
H	-1.122144	-0.163437	1.405460
H	0.555442	0.007730	1.588492
H	1.419375	3.597368	-0.167726
H	-0.755378	2.622453	-0.261693
O	1.580344	1.066389	1.902478
H	1.308544	1.485972	2.726708
O	-2.307675	0.535983	1.396628
H	-2.126067	1.288200	0.773738
H	1.433721	1.749827	1.203918
H	-2.931961	-0.053000	0.912319
O	1.004039	2.730510	-0.110661
H	1.317761	2.220438	-0.901708
O	-1.713277	2.446846	-0.375210
H	-1.761034	1.926278	-1.184141
O	-3.827801	-1.183245	-0.077942
H	-3.559809	-2.038053	0.275727
H	-3.337531	-1.112883	-0.904199
O	3.757040	-0.203102	-0.856058
H	3.154247	-0.748127	-0.337276
H	4.116836	-0.811428	-1.509942
O	1.763654	1.182635	-2.143996
H	2.520829	0.710244	-1.735245
H	1.042632	0.545041	-2.095455

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.387555
B1	O5	1.491940
B1	F2	1.401127
B1	F4	1.395783
O5	H7	1.029360
O5	H6	1.076151
H8	O16	0.962914
H9	O18	0.980456
O10	H14	0.988217
O10	H11	0.963992
O12	H13	0.993380
O12	H15	0.985489
O16	H17	0.992144
O18	H19	0.963141
O20	H22	0.963336
O20	H21	0.963119
O23	H24	0.964130
O23	H25	0.962849
O26	H27	0.981603
O26	H28	0.963719

Solvation input


CPCM Dielectric	-0.07939612Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31033735	Eh
Nuclear Repulsion	938.89952175	Eh
Electronic Energy	-1873.20985911	Eh
One Electron Energy	-3165.71135615	Eh
Two Electron Energy	1292.50149704	Eh
Potential Energy	-1862.84322544	Eh
Kinetic Energy	928.53288809	Eh
Virial Ratio	2.00622213

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21704	0.36726	0.58429
y	17.41544	-15.80846	1.60698
z	-0.18823	-0.46162	-0.64985
μ [Debye]			4.64954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31033735	Eh
Dispersion correction	-0.01145514	Eh
Final Single Point Energy	-934.22921478	Eh
CPCM Dielectric	-0.07939612	Eh
Nuclear Repulsion	938.89952175	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF112_orca
B	0.050538	-1.521501	0.162417
F	-0.303281	-0.822469	-1.000179
F	-0.725771	-2.666883	0.263342
F	1.406760	-1.856099	0.123286
O	-0.178767	-0.682238	1.376050
H	-1.121280	-0.162218	1.405755
H	0.557639	0.004458	1.588460
H	1.413361	3.597149	-0.168234
H	-0.758059	2.624243	-0.267633
O	1.586590	1.060705	1.898444
H	1.322482	1.483365	2.722966
O	-2.308265	0.537757	1.395233
H	-2.127263	1.288888	0.771024
H	1.440908	1.744499	1.200440
H	-2.931207	-0.052842	0.909753
O	1.000319	2.729231	-0.110095
H	1.312946	2.219964	-0.903166
O	-1.716410	2.450824	-0.380175
H	-1.766498	1.935786	-1.191565
O	-3.831971	-1.188338	-0.069865
H	-3.564186	-2.041695	0.287744
H	-3.349267	-1.125567	-0.901713
O	3.759642	-0.203563	-0.849136
H	3.154374	-0.749029	-0.333565
H	4.121706	-0.811370	-1.501960
O	1.772113	1.188619	-2.137744
H	2.528381	0.715765	-1.727488
H	1.052983	0.548546	-2.095465

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.387351
B1	O5	1.493268
B1	F2	1.401950
B1	F4	1.397435
O5	H7	1.029059
O5	H6	1.076863
H8	O16	0.962946
H9	O18	0.980396
O10	H14	0.987931
O10	H11	0.963447
O12	H13	0.993276
O12	H15	0.986182
O16	H17	0.993001
O18	H19	0.962355
O20	H22	0.963802
O20	H21	0.963230
O23	H24	0.964207
O23	H25	0.962652
O26	H27	0.981755
O26	H28	0.963654

Solvation input


CPCM Dielectric	-0.07920963Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31028178	Eh
Nuclear Repulsion	938.64956221	Eh
Electronic Energy	-1872.95984399	Eh
One Electron Energy	-3165.23692145	Eh
Two Electron Energy	1292.27707746	Eh
Potential Energy	-1862.83325595	Eh
Kinetic Energy	928.52297417	Eh
Virial Ratio	2.00623281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25424	0.33425	0.58849
y	17.39524	-15.80224	1.59300
z	-0.15944	-0.50024	-0.65969
μ [Debye]			4.63078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31028178	Eh
Dispersion correction	-0.0114477	Eh
Final Single Point Energy	-934.22924414	Eh
CPCM Dielectric	-0.07920963	Eh
Nuclear Repulsion	938.64956221	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF112_orca
B	0.046221	-1.517895	0.155549
F	-0.309236	-0.813647	-1.003512
F	-0.729686	-2.663041	0.255979
F	1.402601	-1.854322	0.110921
O	-0.178038	-0.681971	1.373468
H	-1.119180	-0.159892	1.402915
H	0.560735	0.002256	1.585112
H	1.404708	3.597791	-0.168135
H	-0.762849	2.626354	-0.272881
O	1.596001	1.054819	1.890365
H	1.342909	1.472860	2.721025
O	-2.307342	0.539564	1.391368
H	-2.130315	1.288501	0.763912
H	1.440096	1.742892	1.198922
H	-2.930500	-0.054367	0.909811
O	0.993761	2.728789	-0.111930
H	1.319885	2.217148	-0.899187
O	-1.721741	2.456367	-0.387218
H	-1.772894	1.944306	-1.200559
O	-3.838616	-1.194469	-0.057342
H	-3.572372	-2.046797	0.303799
H	-3.362395	-1.139488	-0.893277
O	3.762539	-0.203575	-0.839383
H	3.155580	-0.749826	-0.326588
H	4.127741	-0.810889	-1.491047
O	1.781223	1.193513	-2.130571
H	2.536684	0.718982	-1.720164
H	1.062887	0.552030	-2.094409

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.386895
B1	O5	1.494118
B1	F2	1.402048
B1	F4	1.398192
O5	H7	1.028954
O5	H6	1.076653
H8	O16	0.962913
H9	O18	0.980532
O10	H14	0.987848
O10	H11	0.963748
O12	H13	0.992948
O12	H15	0.986396
O16	H17	0.993935
O18	H19	0.962469
O20	H22	0.963637
O20	H21	0.963209
O23	H24	0.964234
O23	H25	0.962740
O26	H27	0.982006
O26	H28	0.963750

Solvation input


CPCM Dielectric	-0.07903000Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31030162	Eh
Nuclear Repulsion	938.61079942	Eh
Electronic Energy	-1872.92110104	Eh
One Electron Energy	-3165.18992175	Eh
Two Electron Energy	1292.26882071	Eh
Potential Energy	-1862.83126876	Eh
Kinetic Energy	928.52096714	Eh
Virial Ratio	2.00623501

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29583	0.30315	0.59898
y	17.34599	-15.78320	1.56278
z	-0.08896	-0.55474	-0.64370
μ [Debye]			4.55784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31030162	Eh
Dispersion correction	-0.01144418	Eh
Final Single Point Energy	-934.22926715	Eh
CPCM Dielectric	-0.07903	Eh
Nuclear Repulsion	938.61079942	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF112_orca
B	0.025491	-1.499103	0.119626
F	-0.341503	-0.768610	-1.019436
F	-0.751165	-2.641546	0.216074
F	1.381397	-1.843297	0.045162
O	-0.173905	-0.681215	1.358463
H	-1.107459	-0.148837	1.389097
H	0.576354	-0.009230	1.566777
H	1.363419	3.600698	-0.166969
H	-0.784408	2.633495	-0.299933
O	1.641171	1.025232	1.851334
H	1.445091	1.422818	2.711588
O	-2.301327	0.547429	1.371116
H	-2.142822	1.287143	0.729994
H	1.442254	1.733855	1.190288
H	-2.927019	-0.060802	0.909745
O	0.963701	2.726189	-0.115957
H	1.331355	2.209588	-0.887754
O	-1.746603	2.481069	-0.418979
H	-1.807376	1.988584	-1.245027
O	-3.870273	-1.222832	0.006929
H	-3.613201	-2.068912	0.389371
H	-3.433056	-1.215667	-0.854245
O	3.779562	-0.204661	-0.785481
H	3.158503	-0.754483	-0.292910
H	4.160906	-0.807406	-1.433016
O	1.832222	1.216645	-2.092505
H	2.579606	0.731681	-1.677007
H	1.116952	0.568162	-2.099314

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.384801
B1	O5	1.497804
B1	F2	1.402058
B1	F4	1.400891
O5	H7	1.028517
O5	H6	1.075122
H8	O16	0.962882
H9	O18	0.981440
O10	H11	0.967760
O10	H14	0.989291
O12	H13	0.991634
O12	H15	0.987066
O16	H17	0.998858
O18	H19	0.963634
O20	H22	0.965832
O20	H21	0.963431
O23	H24	0.964699
O23	H25	0.963341
O26	H27	0.983062
O26	H28	0.965499

Solvation input


CPCM Dielectric	-0.07822680Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31019280	Eh
Nuclear Repulsion	938.51253588	Eh
Electronic Energy	-1872.82272867	Eh
One Electron Energy	-3165.18192810	Eh
Two Electron Energy	1292.35919942	Eh
Potential Energy	-1862.79565058	Eh
Kinetic Energy	928.48545778	Eh
Virial Ratio	2.00627337

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49102	0.13677	0.62778
y	17.09215	-15.66724	1.42491
z	0.25715	-0.85308	-0.59593
μ [Debye]			4.23773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3101928	Eh
Dispersion correction	-0.0114264	Eh
Final Single Point Energy	-934.2291463	Eh
CPCM Dielectric	-0.0782268	Eh
Nuclear Repulsion	938.51253588	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF112_orca
B	0.036524	-1.506821	0.133668
F	-0.322923	-0.789460	-1.015064
F	-0.742673	-2.648834	0.230634
F	1.391502	-1.848086	0.075301
O	-0.175174	-0.680778	1.361947
H	-1.112035	-0.153699	1.392731
H	0.569843	-0.003456	1.572660
H	1.381927	3.598626	-0.165877
H	-0.774937	2.629747	-0.287549
O	1.620521	1.039094	1.869395
H	1.394371	1.445241	2.713868
O	-2.303327	0.543385	1.379104
H	-2.136962	1.288008	0.744979
H	1.443690	1.737209	1.193584
H	-2.929686	-0.057459	0.910594
O	0.977333	2.726495	-0.112800
H	1.322381	2.214266	-0.893609
O	-1.735601	2.469060	-0.404075
H	-1.791917	1.966355	-1.223439
O	-3.858210	-1.209944	-0.020457
H	-3.596027	-2.058112	0.353070
H	-3.399527	-1.179162	-0.866419
O	3.772622	-0.204269	-0.808371
H	3.157698	-0.751982	-0.306770
H	4.145841	-0.809016	-1.458179
O	1.809917	1.204223	-2.110307
H	2.560155	0.725101	-1.694586
H	1.092766	0.560257	-2.097041

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.385909
B1	O5	1.495270
B1	F2	1.401212
B1	F4	1.398511
O5	H7	1.028696
O5	H6	1.075392
H8	O16	0.962874
H9	O18	0.980956
O10	H14	0.987600
O10	H11	0.963968
O12	H13	0.992096
O12	H15	0.986327
O16	H17	0.995540
O18	H19	0.962934
O20	H22	0.962803
O20	H21	0.963147
O23	H24	0.964222
O23	H25	0.962944
O26	H27	0.982466
O26	H28	0.963937

Solvation input


CPCM Dielectric	-0.07860332Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31036836	Eh
Nuclear Repulsion	938.78932585	Eh
Electronic Energy	-1873.09969421	Eh
One Electron Energy	-3165.62977865	Eh
Two Electron Energy	1292.53008444	Eh
Potential Energy	-1862.83954799	Eh
Kinetic Energy	928.52917963	Eh
Virial Ratio	2.00622618

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38941	0.22121	0.61062
y	17.20420	-15.70969	1.49451
z	0.12171	-0.73108	-0.60936
μ [Debye]			4.38617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31036836	Eh
Dispersion correction	-0.01144002	Eh
Final Single Point Energy	-934.22928135	Eh
CPCM Dielectric	-0.07860332	Eh
Nuclear Repulsion	938.78932585	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF112_orca
B	0.034593	-1.503021	0.124077
F	-0.323884	-0.782074	-1.022122
F	-0.748375	-2.642725	0.218638
F	1.388026	-1.847576	0.063758
O	-0.173953	-0.680031	1.354860
H	-1.109601	-0.151890	1.387041
H	0.572864	-0.005250	1.566623
H	1.374156	3.599084	-0.163524
H	-0.779152	2.630198	-0.292896
O	1.627270	1.034585	1.862403
H	1.409429	1.435795	2.711372
O	-2.301437	0.544988	1.375110
H	-2.138212	1.288924	0.739594
H	1.445286	1.736195	1.191721
H	-2.930332	-0.057025	0.911790
O	0.971693	2.725859	-0.111961
H	1.321050	2.214666	-0.891537
O	-1.740238	2.471542	-0.409129
H	-1.798174	1.970778	-1.229495
O	-3.865922	-1.214295	-0.006473
H	-3.604707	-2.060186	0.373004
H	-3.411633	-1.192471	-0.855144
O	3.777010	-0.204275	-0.796681
H	3.159069	-0.751975	-0.298849
H	4.152126	-0.808235	-1.446097
O	1.820073	1.206037	-2.104806
H	2.567798	0.726618	-1.684757
H	1.103142	0.561754	-2.099519

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.385967
B1	O5	1.495203
B1	F2	1.400729
B1	F4	1.397905
O5	H7	1.028547
O5	H6	1.074898
H8	O16	0.962890
H9	O18	0.981004
O10	H14	0.987517
O10	H11	0.963936
O12	H13	0.991949
O12	H15	0.986202
O16	H17	0.995544
O18	H19	0.962872
O20	H22	0.962859
O20	H21	0.963207
O23	H24	0.964190
O23	H25	0.962923
O26	H27	0.982536
O26	H28	0.963908

Solvation input


CPCM Dielectric	-0.07848992Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31039574	Eh
Nuclear Repulsion	938.87302638	Eh
Electronic Energy	-1873.18342212	Eh
One Electron Energy	-3165.80968697	Eh
Two Electron Energy	1292.62626485	Eh
Potential Energy	-1862.83336221	Eh
Kinetic Energy	928.52296647	Eh
Virial Ratio	2.00623294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41130	0.20124	0.61254
y	17.16081	-15.68047	1.48034
z	0.21478	-0.80429	-0.58951
μ [Debye]			4.33907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31039574	Eh
Dispersion correction	-0.01143993	Eh
Final Single Point Energy	-934.2292867	Eh
CPCM Dielectric	-0.07848992	Eh
Nuclear Repulsion	938.87302638	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF112_orca
B	0.034510	-1.499036	0.108491
F	-0.321228	-0.777389	-1.037055
F	-0.756320	-2.634725	0.200010
F	1.384417	-1.848726	0.049825
O	-0.172240	-0.678015	1.339408
H	-1.107427	-0.150817	1.376634
H	0.575493	-0.005312	1.553624
H	1.368157	3.599863	-0.157778
H	-0.783509	2.629119	-0.297025
O	1.630134	1.031621	1.857922
H	1.413529	1.429481	2.708224
O	-2.298638	0.546884	1.371895
H	-2.137079	1.292039	0.737046
H	1.452031	1.734552	1.188069
H	-2.932499	-0.053786	0.914801
O	0.967116	2.725867	-0.108050
H	1.314091	2.218540	-0.889389
O	-1.744429	2.469122	-0.412337
H	-1.802205	1.966622	-1.231437
O	-3.876559	-1.217418	0.012820
H	-3.614869	-2.060514	0.398053
H	-3.423046	-1.202236	-0.836969
O	3.784059	-0.202683	-0.782193
H	3.164864	-0.748915	-0.284726
H	4.158383	-0.807297	-1.431272
O	1.830985	1.203379	-2.102704
H	2.576201	0.725954	-1.676489
H	1.113876	0.559831	-2.102385

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.386931
B1	O5	1.493980
B1	F2	1.399857
B1	F4	1.395698
O5	H7	1.028359
O5	H6	1.074197
H8	O16	0.962900
H9	O18	0.980950
O10	H14	0.987186
O10	H11	0.963444
O12	H13	0.992165
O12	H15	0.985657
O16	H17	0.994114
O18	H19	0.962688
O20	H22	0.963351
O20	H21	0.963170
O23	H24	0.963974
O23	H25	0.962798
O26	H27	0.982314
O26	H28	0.963535

Solvation input


CPCM Dielectric	-0.07850997Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31042012	Eh
Nuclear Repulsion	939.00514395	Eh
Electronic Energy	-1873.31556407	Eh
One Electron Energy	-3166.07753362	Eh
Two Electron Energy	1292.76196955	Eh
Potential Energy	-1862.84920860	Eh
Kinetic Energy	928.53878848	Eh
Virial Ratio	2.00621582

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42635	0.18840	0.61475
y	17.12893	-15.64106	1.48786
z	0.36143	-0.91711	-0.55567
μ [Debye]			4.32883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31042012	Eh
Dispersion correction	-0.0114444	Eh
Final Single Point Energy	-934.22929491	Eh
CPCM Dielectric	-0.07850997	Eh
Nuclear Repulsion	939.00514395	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF112_orca
B	0.034510	-1.499036	0.108491
F	-0.321228	-0.777389	-1.037055
F	-0.756320	-2.634725	0.200010
F	1.384417	-1.848726	0.049825
O	-0.172240	-0.678015	1.339408
H	-1.107427	-0.150817	1.376634
H	0.575493	-0.005312	1.553624
H	1.368157	3.599863	-0.157778
H	-0.783509	2.629119	-0.297025
O	1.630134	1.031621	1.857922
H	1.413529	1.429481	2.708224
O	-2.298638	0.546884	1.371895
H	-2.137079	1.292039	0.737046
H	1.452031	1.734552	1.188069
H	-2.932499	-0.053786	0.914801
O	0.967116	2.725867	-0.108050
H	1.314091	2.218540	-0.889389
O	-1.744429	2.469122	-0.412337
H	-1.802205	1.966622	-1.231437
O	-3.876559	-1.217418	0.012820
H	-3.614869	-2.060514	0.398053
H	-3.423046	-1.202236	-0.836969
O	3.784059	-0.202683	-0.782193
H	3.164864	-0.748915	-0.284726
H	4.158383	-0.807297	-1.431272
O	1.830985	1.203379	-2.102704
H	2.576201	0.725954	-1.676489
H	1.113876	0.559831	-2.102385

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.386931
B1	O5	1.493980
B1	F2	1.399857
B1	F4	1.395698
O5	H7	1.028359
O5	H6	1.074197
H8	O16	0.962900
H9	O18	0.980950
O10	H14	0.987186
O10	H11	0.963444
O12	H13	0.992165
O12	H15	0.985657
O16	H17	0.994114
O18	H19	0.962688
O20	H22	0.963351
O20	H21	0.963170
O23	H24	0.963974
O23	H25	0.962798
O26	H27	0.982314
O26	H28	0.963535

Solvation input


CPCM Dielectric	-0.07851154Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31038072	Eh
Nuclear Repulsion	939.00514395	Eh
Electronic Energy	-1873.31552466	Eh
One Electron Energy	-3166.07478948	Eh
Two Electron Energy	1292.75926481	Eh
Potential Energy	-1862.84636647	Eh
Kinetic Energy	928.53598575	Eh
Virial Ratio	2.00621882

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42635	0.18837	0.61472
y	17.12893	-15.64083	1.48810
z	0.36143	-0.91693	-0.55550
μ [Debye]			4.32919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31038072	Eh
Dispersion correction	-0.0114444	Eh
Final Single Point Energy	-934.22925551	Eh
CPCM Dielectric	-0.07851154	Eh
Nuclear Repulsion	939.00514395	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF112_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495835
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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