/8H2O/8h2O-BF3/water CONF46

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF46_orca
B	1.005493	-0.234612	-1.381352
F	0.630431	-0.361685	-2.712554
F	0.269467	-1.105697	-0.580358
F	2.368683	-0.508574	-1.232447
O	0.768953	1.186690	-0.960505
H	0.035033	1.674410	-1.503222
H	0.544496	1.336147	0.057657
H	2.866020	-1.457366	0.723787
H	-1.416026	-2.173462	1.337080
O	0.126215	1.581931	1.409331
H	-0.840586	1.408124	1.370721
O	-1.087328	2.316363	-2.240491
H	-1.836704	1.702394	-2.020899
H	0.470468	0.847696	1.969617
H	-1.297235	3.143442	-1.791800
O	3.070180	-1.540543	1.663832
H	3.718553	-0.844229	1.824697
O	-1.600278	-1.658823	2.129621
H	-0.719059	-1.365428	2.438789
O	-2.939729	0.542533	-1.513360
H	-2.821016	0.572580	-0.538321
H	-2.521693	-0.284135	-1.777888
O	0.851161	-0.599506	2.853118
H	1.049246	-0.455312	3.783864
H	1.668747	-0.982520	2.453333
O	-2.455786	0.685117	1.161535
H	-2.222383	-0.205358	1.529915
H	-3.159722	1.027336	1.722339

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	F4	1.398397
B1	O5	1.501054
B1	F2	1.388855
B1	F3	1.393598
O5	H7	1.053267
O5	H6	1.034916
H8	O16	0.965549
H9	O18	0.962769
O10	H14	0.985663
O10	H11	0.983058
O12	H15	0.964077
O12	H13	0.993349
O16	H17	0.964945
O18	H19	0.978883
O20	H21	0.982699
O20	H22	0.963384
O23	H25	0.987408
O23	H24	0.962454
O26	H28	0.962882
O26	H27	0.991527

Solvation input


CPCM Dielectric	-0.07933042Eh
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	-934.31436273	Eh
Nuclear Repulsion	940.37892423	Eh
Electronic Energy	-1874.69328696	Eh
One Electron Energy	-3169.17229599	Eh
Two Electron Energy	1294.47900903	Eh
Potential Energy	-1862.82103159	Eh
Kinetic Energy	928.50666885	Eh
Virial Ratio	2.00625488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.69320	9.87210	-0.82109
y	5.52051	-4.59873	0.92177
z	17.10784	-13.32001	3.78783
μ [Debye]			10.12628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31436273	Eh
Dispersion correction	-0.01154396	Eh
Final Single Point Energy	-934.23049415	Eh
CPCM Dielectric	-0.07933042	Eh
Nuclear Repulsion	940.37892423	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF46_orca
B	1.000852	-0.235090	-1.373596
F	0.647479	-0.361304	-2.710033
F	0.240583	-1.092892	-0.581613
F	2.358409	-0.521384	-1.200451
O	0.770260	1.189040	-0.959206
H	0.037942	1.675784	-1.504944
H	0.541698	1.338998	0.058054
H	2.869940	-1.431868	0.712380
H	-1.416661	-2.173188	1.337584
O	0.127013	1.584160	1.410200
H	-0.839027	1.407832	1.370519
O	-1.086674	2.313262	-2.242944
H	-1.836109	1.700792	-2.019402
H	0.472774	0.849076	1.968412
H	-1.295414	3.141735	-1.796554
O	3.069648	-1.541090	1.649825
H	3.720665	-0.854026	1.830234
O	-1.599632	-1.661394	2.132191
H	-0.717812	-1.367528	2.439122
O	-2.939068	0.540104	-1.515296
H	-2.822261	0.571882	-0.540191
H	-2.522032	-0.287232	-1.778356
O	0.853900	-0.600032	2.849778
H	1.054620	-0.458661	3.780584
H	1.669013	-0.984970	2.446945
O	-2.454248	0.684485	1.161426
H	-2.222359	-0.206382	1.529028
H	-3.157902	1.027408	1.722338

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	F4	1.398179
B1	O5	1.501012
B1	F2	1.388116
B1	F3	1.393223
O5	H7	1.053350
O5	H6	1.034910
H8	O16	0.964684
H9	O18	0.962711
O10	H14	0.985647
O10	H11	0.982802
O12	H15	0.963952
O12	H13	0.993350
O16	H17	0.963549
O18	H19	0.978862
O20	H21	0.982590
O20	H22	0.963122
O23	H25	0.987350
O23	H24	0.962639
O26	H28	0.962989
O26	H27	0.991235

Solvation input


CPCM Dielectric	-0.07905241Eh
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	-934.31485202	Eh
Nuclear Repulsion	941.19318040	Eh
Electronic Energy	-1875.50803242	Eh
One Electron Energy	-3170.78730812	Eh
Two Electron Energy	1295.27927570	Eh
Potential Energy	-1862.82857825	Eh
Kinetic Energy	928.51372622	Eh
Virial Ratio	2.00624775

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.63348	9.82093	-0.81255
y	5.52962	-4.59049	0.93913
z	17.02561	-13.25660	3.76901
μ [Debye]			10.08669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31485202	Eh
Dispersion correction	-0.01156107	Eh
Final Single Point Energy	-934.2306445	Eh
CPCM Dielectric	-0.07905241	Eh
Nuclear Repulsion	941.1931804	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF46_orca
B	0.973457	-0.237484	-1.334866
F	0.726143	-0.359444	-2.697524
F	0.106392	-1.047347	-0.591859
F	2.307393	-0.578448	-1.052042
O	0.777010	1.202226	-0.952565
H	0.048523	1.684247	-1.507201
H	0.541957	1.362450	0.062414
H	2.879497	-1.322383	0.661066
H	-1.421292	-2.179075	1.344028
O	0.128765	1.591804	1.416023
H	-0.835366	1.406932	1.375424
O	-1.079273	2.302496	-2.256839
H	-1.825715	1.686599	-2.031419
H	0.481308	0.853628	1.965861
H	-1.294537	3.132020	-1.815979
O	3.070799	-1.540209	1.588312
H	3.735154	-0.889211	1.846690
O	-1.598335	-1.673122	2.143613
H	-0.713745	-1.377925	2.440894
O	-2.934206	0.533792	-1.522224
H	-2.820762	0.564196	-0.547608
H	-2.526395	-0.297428	-1.786063
O	0.866677	-0.606849	2.833002
H	1.079565	-0.475607	3.763083
H	1.673152	-0.994251	2.416717
O	-2.449013	0.682169	1.161209
H	-2.220454	-0.206348	1.532879
H	-3.151196	1.030139	1.721049

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	1.399907
B1	O5	1.502501
B1	F2	1.390279
B1	F4	1.405571
O5	H7	1.054089
O5	H6	1.034726
H8	O16	0.971509
H9	O18	0.962636
O10	H14	0.985653
O10	H11	0.982535
O12	H15	0.963746
O12	H13	0.993639
O16	H17	0.965363
O18	H19	0.978783
O20	H21	0.981667
O20	H22	0.962729
O23	H24	0.963118
O23	H25	0.986801
O26	H28	0.963102
O26	H27	0.989869

Solvation input


CPCM Dielectric	-0.07779773Eh
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	-934.31642700	Eh
Nuclear Repulsion	943.97240820	Eh
Electronic Energy	-1878.28883520	Eh
One Electron Energy	-3176.31816282	Eh
Two Electron Energy	1298.02932762	Eh
Potential Energy	-1862.78924400	Eh
Kinetic Energy	928.47281700	Eh
Virial Ratio	2.00629379

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.34081	9.54474	-0.79606
y	5.59081	-4.55612	1.03470
z	16.64155	-12.97193	3.66961
μ [Debye]			9.90009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.316427	Eh
Dispersion correction	-0.01162962	Eh
Final Single Point Energy	-934.2307972	Eh
CPCM Dielectric	-0.07779773	Eh
Nuclear Repulsion	943.9724082	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF46_orca
B	0.983118	-0.235160	-1.352721
F	0.688674	-0.357760	-2.701676
F	0.171416	-1.074358	-0.593154
F	2.326776	-0.550633	-1.123125
O	0.772751	1.196363	-0.953401
H	0.039888	1.680242	-1.500845
H	0.544507	1.350725	0.063832
H	2.873860	-1.373166	0.690859
H	-1.422110	-2.178096	1.343262
O	0.128942	1.589791	1.415400
H	-0.836282	1.409179	1.374826
O	-1.081763	2.306378	-2.251994
H	-1.830164	1.693009	-2.027223
H	0.477823	0.852909	1.969076
H	-1.294809	3.136893	-1.811588
O	3.073195	-1.538714	1.619879
H	3.731721	-0.872351	1.837871
O	-1.599979	-1.668165	2.140166
H	-0.715896	-1.374070	2.439887
O	-2.936357	0.537051	-1.520577
H	-2.819009	0.566925	-0.546028
H	-2.526957	-0.293260	-1.785669
O	0.861289	-0.604592	2.839169
H	1.070366	-0.470226	3.769263
H	1.671036	-0.990096	2.427250
O	-2.450768	0.684213	1.161334
H	-2.221787	-0.205537	1.531097
H	-3.154024	1.030078	1.720950

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	F4	1.399162
B1	O5	1.500989
B1	F2	1.386148
B1	F3	1.392859
O5	H7	1.053891
O5	H6	1.034854
H8	O16	0.964478
H9	O18	0.962665
O10	H14	0.985530
O10	H11	0.982814
O12	H15	0.963899
O12	H13	0.993402
O16	H17	0.961882
O18	H19	0.978738
O20	H21	0.982043
O20	H22	0.962963
O23	H25	0.986905
O23	H24	0.962726
O26	H28	0.962996
O26	H27	0.990360

Solvation input


CPCM Dielectric	-0.07859948Eh
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	-934.31584657	Eh
Nuclear Repulsion	942.84209667	Eh
Electronic Energy	-1877.15794324	Eh
One Electron Energy	-3174.05994037	Eh
Two Electron Energy	1296.90199713	Eh
Potential Energy	-1862.83882014	Eh
Kinetic Energy	928.52297357	Eh
Virial Ratio	2.00623880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.46976	9.65721	-0.81255
y	5.56108	-4.57316	0.98792
z	16.83067	-13.11098	3.71968
μ [Debye]			9.99811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31584657	Eh
Dispersion correction	-0.01159324	Eh
Final Single Point Energy	-934.23093605	Eh
CPCM Dielectric	-0.07859948	Eh
Nuclear Repulsion	942.84209667	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF46_orca
B	0.976614	-0.235929	-1.346522
F	0.704993	-0.353546	-2.700482
F	0.145983	-1.071137	-0.602953
F	2.315012	-0.562631	-1.094537
O	0.772635	1.197077	-0.949926
H	0.039463	1.680269	-1.497907
H	0.544977	1.352542	0.067620
H	2.873987	-1.340427	0.681423
H	-1.426383	-2.181053	1.347812
O	0.129985	1.592715	1.418557
H	-0.835157	1.411380	1.377706
O	-1.079659	2.303375	-2.255031
H	-1.828493	1.690600	-2.030154
H	0.479371	0.855164	1.970951
H	-1.294710	3.135780	-1.819047
O	3.073045	-1.538369	1.606330
H	3.738638	-0.884759	1.846597
O	-1.600779	-1.669929	2.144738
H	-0.715278	-1.376212	2.440414
O	-2.934961	0.535568	-1.522509
H	-2.814321	0.563752	-0.548470
H	-2.530109	-0.296228	-1.790070
O	0.864222	-0.606540	2.834597
H	1.077139	-0.475415	3.764273
H	1.672555	-0.990319	2.418410
O	-2.448955	0.684685	1.161709
H	-2.221643	-0.204606	1.532747
H	-3.152747	1.031777	1.719870

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	F4	1.400550
B1	O5	1.500800
B1	F2	1.385936
B1	F3	1.392988
O5	H7	1.054228
O5	H6	1.035036
H8	O16	0.966570
H9	O18	0.962680
O10	H14	0.985490
O10	H11	0.982879
O12	H15	0.963964
O12	H13	0.993386
O16	H17	0.963301
O18	H19	0.978676
O20	H21	0.981886
O20	H22	0.963005
O23	H25	0.986864
O23	H24	0.962717
O26	H28	0.962985
O26	H27	0.990040

Solvation input


CPCM Dielectric	-0.07856260Eh
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	-934.31620969	Eh
Nuclear Repulsion	943.31277253	Eh
Electronic Energy	-1877.62898222	Eh
One Electron Energy	-3174.99892550	Eh
Two Electron Energy	1297.36994328	Eh
Potential Energy	-1862.83274293	Eh
Kinetic Energy	928.51653325	Eh
Virial Ratio	2.00624617

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.41014	9.59684	-0.81330
y	5.58233	-4.56975	1.01258
z	16.78000	-13.07297	3.70703
μ [Debye]			9.98408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31620969	Eh
Dispersion correction	-0.01160314	Eh
Final Single Point Energy	-934.2310171	Eh
CPCM Dielectric	-0.0785626	Eh
Nuclear Repulsion	943.31277253	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF46_orca
B	0.973617	-0.236618	-1.348739
F	0.710130	-0.344937	-2.704659
F	0.137731	-1.075341	-0.616449
F	2.310703	-0.566135	-1.089007
O	0.769933	1.194358	-0.946809
H	0.036328	1.678280	-1.493928
H	0.545740	1.351039	0.071785
H	2.875269	-1.329148	0.682975
H	-1.431262	-2.184438	1.353743
O	0.131845	1.593732	1.422330
H	-0.833645	1.413850	1.381713
O	-1.078262	2.301917	-2.255661
H	-1.828286	1.689421	-2.034025
H	0.480400	0.855472	1.974316
H	-1.295841	3.135658	-1.823524
O	3.074265	-1.535311	1.605353
H	3.743709	-0.887871	1.851081
O	-1.602882	-1.669406	2.148741
H	-0.716289	-1.377001	2.442150
O	-2.934367	0.534534	-1.524385
H	-2.811655	0.563725	-0.550695
H	-2.531365	-0.298160	-1.792003
O	0.865162	-0.608824	2.832344
H	1.079840	-0.478922	3.761679
H	1.674156	-0.989851	2.414619
O	-2.446972	0.686208	1.161483
H	-2.220736	-0.202496	1.534052
H	-3.151959	1.033882	1.717750

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	F4	1.401371
B1	O5	1.500242
B1	F2	1.385524
B1	F3	1.392268
O5	H7	1.054678
O5	H6	1.035228
H8	O16	0.965859
H9	O18	0.962670
O10	H14	0.985498
O10	H11	0.982944
O12	H15	0.963954
O12	H13	0.993383
O16	H17	0.963180
O18	H19	0.978589
O20	H21	0.981826
O20	H22	0.963021
O23	H25	0.986989
O23	H24	0.962613
O26	H28	0.962973
O26	H27	0.989841

Solvation input


CPCM Dielectric	-0.07863942Eh
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	-934.31622907	Eh
Nuclear Repulsion	943.23150574	Eh
Electronic Energy	-1877.54773481	Eh
One Electron Energy	-3174.84583228	Eh
Two Electron Energy	1297.29809747	Eh
Potential Energy	-1862.83553659	Eh
Kinetic Energy	928.51930752	Eh
Virial Ratio	2.00624319

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.38797	9.57332	-0.81465
y	5.58373	-4.56910	1.01463
z	16.81102	-13.09955	3.71147
μ [Debye]			9.99677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31622907	Eh
Dispersion correction	-0.01159848	Eh
Final Single Point Energy	-934.23104453	Eh
CPCM Dielectric	-0.07863942	Eh
Nuclear Repulsion	943.23150574	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF46_orca
B	0.970275	-0.235969	-1.355578
F	0.710664	-0.336208	-2.712551
F	0.133072	-1.079522	-0.632041
F	2.306604	-0.568151	-1.094406
O	0.766281	1.192154	-0.945461
H	0.032925	1.677883	-1.491446
H	0.545541	1.348589	0.074199
H	2.878527	-1.319816	0.688228
H	-1.434499	-2.184444	1.358312
O	0.135100	1.593095	1.425413
H	-0.830551	1.414263	1.384837
O	-1.078585	2.300831	-2.256167
H	-1.828894	1.689278	-2.033351
H	0.483200	0.853589	1.976351
H	-1.295642	3.135962	-1.826758
O	3.076281	-1.533742	1.609294
H	3.746701	-0.889688	1.861392
O	-1.604983	-1.668218	2.152734
H	-0.718020	-1.376528	2.445511
O	-2.934617	0.532795	-1.525925
H	-2.810849	0.561711	-0.552487
H	-2.531591	-0.299616	-1.794289
O	0.865986	-0.611094	2.832400
H	1.080251	-0.480987	3.761763
H	1.676283	-0.991685	2.415784
O	-2.444531	0.687931	1.160772
H	-2.219657	-0.200879	1.533849
H	-3.150105	1.036117	1.715960

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	1.391401
B1	O5	1.499782
B1	F2	1.385215
B1	F4	1.401546
O5	H7	1.054943
O5	H6	1.035299
H8	O16	0.966040
H9	O18	0.962632
O10	H14	0.985685
O10	H11	0.982909
O12	H15	0.963820
O12	H13	0.993281
O16	H17	0.963235
O18	H19	0.978522
O20	H21	0.981701
O20	H22	0.962994
O23	H24	0.962576
O23	H25	0.987421
O26	H28	0.962965
O26	H27	0.989817

Solvation input


CPCM Dielectric	-0.07895034Eh
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	-934.31612703	Eh
Nuclear Repulsion	942.88227480	Eh
Electronic Energy	-1877.19840183	Eh
One Electron Energy	-3174.15305908	Eh
Two Electron Energy	1296.95465725	Eh
Potential Energy	-1862.83693334	Eh
Kinetic Energy	928.52080631	Eh
Virial Ratio	2.00624145

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.36107	9.55113	-0.80993
y	5.58112	-4.56240	1.01872
z	16.89180	-13.15983	3.73197
μ [Debye]			10.04618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31612703	Eh
Dispersion correction	-0.01158895	Eh
Final Single Point Energy	-934.23104977	Eh
CPCM Dielectric	-0.07895034	Eh
Nuclear Repulsion	942.8822748	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF46_orca
B	0.970275	-0.235969	-1.355578
F	0.710664	-0.336208	-2.712551
F	0.133072	-1.079522	-0.632041
F	2.306604	-0.568151	-1.094406
O	0.766281	1.192154	-0.945461
H	0.032925	1.677883	-1.491446
H	0.545541	1.348589	0.074199
H	2.878527	-1.319816	0.688228
H	-1.434499	-2.184444	1.358312
O	0.135100	1.593095	1.425413
H	-0.830551	1.414263	1.384837
O	-1.078585	2.300831	-2.256167
H	-1.828894	1.689278	-2.033351
H	0.483200	0.853589	1.976351
H	-1.295642	3.135962	-1.826758
O	3.076281	-1.533742	1.609294
H	3.746701	-0.889688	1.861392
O	-1.604983	-1.668218	2.152734
H	-0.718020	-1.376528	2.445511
O	-2.934617	0.532795	-1.525925
H	-2.810849	0.561711	-0.552487
H	-2.531591	-0.299616	-1.794289
O	0.865986	-0.611094	2.832400
H	1.080251	-0.480987	3.761763
H	1.676283	-0.991685	2.415784
O	-2.444531	0.687931	1.160772
H	-2.219657	-0.200879	1.533849
H	-3.150105	1.036117	1.715960

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	1.391401
B1	O5	1.499782
B1	F2	1.385215
B1	F4	1.401546
O5	H7	1.054943
O5	H6	1.035299
H8	O16	0.966040
H9	O18	0.962632
O10	H14	0.985685
O10	H11	0.982909
O12	H15	0.963820
O12	H13	0.993281
O16	H17	0.963235
O18	H19	0.978522
O20	H21	0.981701
O20	H22	0.962994
O23	H24	0.962576
O23	H25	0.987421
O26	H28	0.962965
O26	H27	0.989817

Solvation input


CPCM Dielectric	-0.07895074Eh
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	-934.31614028	Eh
Nuclear Repulsion	942.88227480	Eh
Electronic Energy	-1877.19841509	Eh
One Electron Energy	-3174.15395664	Eh
Two Electron Energy	1296.95554155	Eh
Potential Energy	-1862.83774555	Eh
Kinetic Energy	928.52160526	Eh
Virial Ratio	2.00624060

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.36107	9.55115	-0.80992
y	5.58112	-4.56234	1.01878
z	16.89180	-13.15984	3.73196
μ [Debye]			10.04618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31614028	Eh
Dispersion correction	-0.01158895	Eh
Final Single Point Energy	-934.23106302	Eh
CPCM Dielectric	-0.07895074	Eh
Nuclear Repulsion	942.8822748	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495927
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 )

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