/8H2O/8h2O-BF3/water CONF33

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF33_orca
B	0.744059	-1.459137	-0.241957
F	0.343807	-0.737127	-1.369941
F	-0.076287	-2.564068	-0.063767
F	2.074430	-1.862955	-0.406380
O	0.676832	-0.616548	0.988362
H	1.296496	0.258354	0.973160
H	-0.269627	-0.326212	1.294185
H	0.841855	4.020192	-0.006237
H	-2.159502	1.731153	-0.664614
O	-1.584412	0.185540	1.762109
H	-1.687984	1.028137	1.269470
O	2.101540	1.386402	0.939208
H	1.621569	2.069313	0.401406
H	-2.266304	-0.398299	1.371037
H	2.875464	1.109766	0.396775
O	0.738225	3.190299	-0.482200
H	-0.194652	2.930171	-0.327880
O	-1.804935	2.325978	0.040196
H	-2.484093	2.991946	0.188508
O	-2.681615	0.478841	-1.720343
H	-1.837557	0.092879	-1.977060
H	-3.043434	-0.156996	-1.076908
O	4.114310	0.353701	-0.596966
H	4.779301	0.054599	0.031943
H	3.608993	-0.443378	-0.795534
O	-3.427437	-1.305085	0.342824
H	-3.103422	-2.200944	0.198086
H	-4.325896	-1.409755	0.675126

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	1.387657
B1	O5	1.492702
B1	F4	1.399997
B1	F2	1.397801
O5	H6	1.072226
O5	H7	1.036150
H8	O16	0.962290
H9	O18	0.988075
O10	H11	0.981524
O10	H14	0.979174
O12	H15	0.984743
O12	H13	0.992961
O16	H17	0.980684
O18	H19	0.962687
O20	H22	0.974274
O20	H21	0.962966
O23	H25	0.964422
O23	H24	0.962913
O26	H28	0.963644
O26	H27	0.963586

Solvation input


CPCM Dielectric	-0.08256434Eh
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	-934.31364336	Eh
Nuclear Repulsion	928.47538789	Eh
Electronic Energy	-1862.78903124	Eh
One Electron Energy	-3146.25753936	Eh
Two Electron Energy	1283.46850812	Eh
Potential Energy	-1862.83061097	Eh
Kinetic Energy	928.51696761	Eh
Virial Ratio	2.00624294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.60572	6.43629	-3.16943
y	16.97914	-15.61245	1.36669
z	4.57101	-3.50426	1.06675
μ [Debye]			9.18256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31364336	Eh
Dispersion correction	-0.01121222	Eh
Final Single Point Energy	-934.23018483	Eh
CPCM Dielectric	-0.08256434	Eh
Nuclear Repulsion	928.47538789	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF33_orca
B	0.743447	-1.460016	-0.243378
F	0.343744	-0.736452	-1.370549
F	-0.078023	-2.564265	-0.065441
F	2.073125	-1.866020	-0.407770
O	0.677088	-0.617278	0.986970
H	1.295581	0.258011	0.971256
H	-0.268991	-0.327600	1.294481
H	0.840580	4.019294	-0.010093
H	-2.160836	1.732193	-0.662904
O	-1.583962	0.185040	1.762213
H	-1.688553	1.028303	1.271267
O	2.102055	1.386080	0.936893
H	1.621490	2.068372	0.398992
H	-2.264559	-0.399251	1.369326
H	2.876456	1.109848	0.394986
O	0.735026	3.188411	-0.483868
H	-0.197851	2.929711	-0.326629
O	-1.807686	2.328399	0.041934
H	-2.487855	2.993713	0.189372
O	-2.679441	0.478626	-1.718118
H	-1.833772	0.094178	-1.973056
H	-3.040203	-0.157831	-1.074363
O	4.119234	0.354274	-0.596061
H	4.783067	0.057144	0.035094
H	3.613131	-0.443415	-0.791797
O	-3.426312	-1.305779	0.342970
H	-3.110403	-2.203943	0.197241
H	-4.325859	-1.402990	0.673632

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	1.387747
B1	O5	1.492772
B1	F4	1.399967
B1	F2	1.397792
O5	H6	1.071873
O5	H7	1.036119
H8	O16	0.962274
H9	O18	0.988420
O10	H11	0.981356
O10	H14	0.979269
O12	H15	0.984715
O12	H13	0.992876
O16	H17	0.980770
O18	H19	0.962814
O20	H22	0.974498
O20	H21	0.963301
O23	H25	0.964759
O23	H24	0.962973
O26	H28	0.963313
O26	H27	0.963189

Solvation input


CPCM Dielectric	-0.08263897Eh
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	-934.31359518	Eh
Nuclear Repulsion	928.39437253	Eh
Electronic Energy	-1862.70796771	Eh
One Electron Energy	-3146.09399747	Eh
Two Electron Energy	1283.38602976	Eh
Potential Energy	-1862.82826091	Eh
Kinetic Energy	928.51466573	Eh
Virial Ratio	2.00624538

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.60160	6.42760	-3.17400
y	16.99083	-15.61960	1.37122
z	4.58508	-3.51256	1.07252
μ [Debye]			9.20147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31359518	Eh
Dispersion correction	-0.0112113	Eh
Final Single Point Energy	-934.23015907	Eh
CPCM Dielectric	-0.08263897	Eh
Nuclear Repulsion	928.39437253	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF33_orca
B	0.743044	-1.461142	-0.245269
F	0.343965	-0.737249	-1.372407
F	-0.078661	-2.565270	-0.067498
F	2.072620	-1.867703	-0.408884
O	0.676572	-0.618113	0.984936
H	1.295157	0.256527	0.969469
H	-0.269369	-0.328018	1.292099
H	0.835955	4.017296	-0.010907
H	-2.163823	1.734567	-0.660147
O	-1.583968	0.184350	1.762438
H	-1.688269	1.028149	1.272747
O	2.101161	1.386230	0.934413
H	1.620680	2.067263	0.395023
H	-2.265510	-0.398877	1.369369
H	2.877077	1.110199	0.394767
O	0.731966	3.187354	-0.486569
H	-0.201093	2.927461	-0.331280
O	-1.810152	2.331373	0.044112
H	-2.490151	2.996892	0.191873
O	-2.675557	0.479577	-1.714677
H	-1.830076	0.093720	-1.968579
H	-3.037819	-0.156941	-1.071560
O	4.123681	0.354747	-0.591245
H	4.788747	0.056654	0.038160
H	3.620137	-0.443722	-0.790840
O	-3.428380	-1.304195	0.341840
H	-3.111040	-2.201986	0.197655
H	-4.327179	-1.402391	0.673566

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	1.387768
B1	O5	1.492823
B1	F4	1.399941
B1	F2	1.397757
O5	H6	1.071392
O5	H7	1.036006
H8	O16	0.962222
H9	O18	0.988555
O10	H11	0.981159
O10	H14	0.979365
O12	H15	0.984610
O12	H13	0.992779
O16	H17	0.980948
O18	H19	0.962885
O20	H22	0.974673
O20	H21	0.963426
O23	H25	0.964856
O23	H24	0.962976
O26	H28	0.963081
O26	H27	0.963080

Solvation input


CPCM Dielectric	-0.08257931Eh
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	-934.31364556	Eh
Nuclear Repulsion	928.30758911	Eh
Electronic Energy	-1862.62123467	Eh
One Electron Energy	-3145.92138625	Eh
Two Electron Energy	1283.30015159	Eh
Potential Energy	-1862.82879853	Eh
Kinetic Energy	928.51515297	Eh
Virial Ratio	2.00624491

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59689	6.42603	-3.17086
y	16.99707	-15.63330	1.36377
z	4.59959	-3.52569	1.07390
μ [Debye]			9.18835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31364556	Eh
Dispersion correction	-0.01121026	Eh
Final Single Point Energy	-934.2302257	Eh
CPCM Dielectric	-0.08257931	Eh
Nuclear Repulsion	928.30758911	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF33_orca
B	0.743122	-1.462076	-0.248843
F	0.343247	-0.738524	-1.375874
F	-0.077856	-2.566658	-0.070786
F	2.073027	-1.867074	-0.412638
O	0.676378	-0.619052	0.981539
H	1.294676	0.254775	0.965714
H	-0.269307	-0.328872	1.288898
H	0.833000	4.014750	-0.018637
H	-2.166217	1.738162	-0.657120
O	-1.583623	0.182726	1.763188
H	-1.689108	1.027051	1.275128
O	2.100998	1.386128	0.929880
H	1.619358	2.067413	0.392035
H	-2.266287	-0.399778	1.371008
H	2.876866	1.110896	0.390047
O	0.725553	3.183614	-0.491496
H	-0.207525	2.926299	-0.331107
O	-1.815092	2.334943	0.048421
H	-2.495381	3.000469	0.194556
O	-2.670765	0.480750	-1.709057
H	-1.824593	0.095906	-1.961959
H	-3.032557	-0.156314	-1.066054
O	4.131308	0.352427	-0.586060
H	4.795811	0.057204	0.045327
H	3.628822	-0.446999	-0.783463
O	-3.430694	-1.301750	0.341737
H	-3.113249	-2.199562	0.196423
H	-4.330202	-1.400110	0.671815

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	1.387736
B1	O5	1.492978
B1	F4	1.399821
B1	F2	1.397722
O5	H6	1.070568
O5	H7	1.035854
H8	O16	0.962251
H9	O18	0.988547
O10	H11	0.980925
O10	H14	0.979360
O12	H15	0.984451
O12	H13	0.992675
O16	H17	0.981107
O18	H19	0.962847
O20	H22	0.974780
O20	H21	0.963365
O23	H25	0.964646
O23	H24	0.963001
O26	H28	0.963193
O26	H27	0.963304

Solvation input


CPCM Dielectric	-0.08256930Eh
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	-934.31364360	Eh
Nuclear Repulsion	928.23993106	Eh
Electronic Energy	-1862.55357466	Eh
One Electron Energy	-3145.78188056	Eh
Two Electron Energy	1283.22830590	Eh
Potential Energy	-1862.82903155	Eh
Kinetic Energy	928.51538795	Eh
Virial Ratio	2.00624465

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59629	6.42585	-3.17043
y	17.00762	-15.64278	1.36484
z	4.63245	-3.54993	1.08253
μ [Debye]			9.19495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3136436	Eh
Dispersion correction	-0.01121008	Eh
Final Single Point Energy	-934.2301931	Eh
CPCM Dielectric	-0.0825693	Eh
Nuclear Repulsion	928.23993106	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF33_orca
B	0.743317	-1.462093	-0.251299
F	0.343951	-0.738290	-1.378344
F	-0.078544	-2.565912	-0.073485
F	2.072982	-1.867464	-0.415280
O	0.676822	-0.619453	0.979598
H	1.294810	0.254023	0.963327
H	-0.268383	-0.329769	1.288719
H	0.829403	4.013513	-0.020845
H	-2.168769	1.738273	-0.653517
O	-1.583146	0.181795	1.763483
H	-1.690174	1.026853	1.277035
O	2.099574	1.387466	0.926872
H	1.618504	2.064629	0.383455
H	-2.265054	-0.400936	1.370709
H	2.878888	1.111042	0.392569
O	0.722090	3.183250	-0.495231
H	-0.210711	2.925231	-0.333943
O	-1.817078	2.336427	0.050515
H	-2.497523	3.001618	0.197023
O	-2.668893	0.480853	-1.706582
H	-1.821047	0.098154	-1.956697
H	-3.030772	-0.155833	-1.063227
O	4.135982	0.351635	-0.581712
H	4.799341	0.055972	0.050625
H	3.633359	-0.447243	-0.779983
O	-3.430527	-1.301261	0.341835
H	-3.117485	-2.200700	0.195906
H	-4.331210	-1.395042	0.671095

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	1.387620
B1	O5	1.493175
B1	F4	1.399723
B1	F2	1.397718
O5	H6	1.070109
O5	H7	1.035802
H8	O16	0.962234
H9	O18	0.988502
O10	H11	0.980923
O10	H14	0.979206
O12	H13	0.992613
O12	H15	0.984490
O16	H17	0.981175
O18	H19	0.962782
O20	H22	0.974798
O20	H21	0.963254
O23	H25	0.964441
O23	H24	0.962970
O26	H28	0.963554
O26	H27	0.963473

Solvation input


CPCM Dielectric	-0.08258337Eh
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	-934.31364437	Eh
Nuclear Repulsion	928.20316973	Eh
Electronic Energy	-1862.51681410	Eh
One Electron Energy	-3145.70352939	Eh
Two Electron Energy	1283.18671529	Eh
Potential Energy	-1862.82890092	Eh
Kinetic Energy	928.51525655	Eh
Virial Ratio	2.00624480

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59797	6.42508	-3.17289
y	17.00436	-15.64722	1.35714
z	4.65909	-3.56564	1.09346
μ [Debye]			9.20142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31364437	Eh
Dispersion correction	-0.01121059	Eh
Final Single Point Energy	-934.23019028	Eh
CPCM Dielectric	-0.08258337	Eh
Nuclear Repulsion	928.20316973	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF33_orca
B	0.743451	-1.461725	-0.251016
F	0.344642	-0.737600	-1.378102
F	-0.078720	-2.565308	-0.073505
F	2.073022	-1.867546	-0.414535
O	0.676629	-0.619069	0.979850
H	1.293890	0.255150	0.963200
H	-0.268682	-0.329908	1.289170
H	0.830020	4.014760	-0.021661
H	-2.167040	1.736806	-0.653731
O	-1.583195	0.181665	1.763649
H	-1.689345	1.027319	1.277837
O	2.100467	1.386920	0.927961
H	1.618857	2.067013	0.388630
H	-2.265173	-0.400301	1.369890
H	2.877726	1.111697	0.390236
O	0.723870	3.183295	-0.494205
H	-0.209053	2.925270	-0.334066
O	-1.815600	2.334900	0.050535
H	-2.496207	3.000039	0.196647
O	-2.670413	0.480943	-1.707816
H	-1.823128	0.097284	-1.958478
H	-3.033710	-0.155709	-1.065236
O	4.134523	0.351422	-0.582203
H	4.797557	0.056065	0.050601
H	3.632490	-0.447821	-0.781152
O	-3.430110	-1.301936	0.341424
H	-3.116823	-2.201294	0.196826
H	-4.330239	-1.395590	0.671875

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	1.387577
B1	O5	1.493173
B1	F4	1.399710
B1	F2	1.397758
O5	H6	1.070302
O5	H7	1.035812
H8	O16	0.962237
H9	O18	0.988543
O10	H11	0.981026
O10	H14	0.979196
O12	H13	0.992649
O12	H15	0.984392
O16	H17	0.981105
O18	H19	0.962800
O20	H22	0.974792
O20	H21	0.963285
O23	H25	0.964576
O23	H24	0.962959
O26	H28	0.963432
O26	H27	0.963277

Solvation input


CPCM Dielectric	-0.08258426Eh
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	-934.31363525	Eh
Nuclear Repulsion	928.22779793	Eh
Electronic Energy	-1862.54143317	Eh
One Electron Energy	-3145.75783947	Eh
Two Electron Energy	1283.21640630	Eh
Potential Energy	-1862.82917833	Eh
Kinetic Energy	928.51554308	Eh
Virial Ratio	2.00624448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.60220	6.42518	-3.17701
y	17.00457	-15.64279	1.36178
z	4.65498	-3.56430	1.09068
μ [Debye]			9.21291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31363525	Eh
Dispersion correction	-0.01121032	Eh
Final Single Point Energy	-934.2301899	Eh
CPCM Dielectric	-0.08258426	Eh
Nuclear Repulsion	928.22779793	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF33_orca
B	0.743473	-1.461674	-0.252625
F	0.345047	-0.736943	-1.379491
F	-0.078787	-2.565197	-0.075491
F	2.073011	-1.867587	-0.415702
O	0.676477	-0.619136	0.978375
H	1.293736	0.254872	0.962063
H	-0.268823	-0.329897	1.287399
H	0.831682	4.014140	-0.025489
H	-2.166570	1.736779	-0.652676
O	-1.582578	0.180682	1.764721
H	-1.689089	1.026962	1.280158
O	2.099506	1.387814	0.926329
H	1.618069	2.066444	0.385105
H	-2.265378	-0.400530	1.371124
H	2.878196	1.112602	0.390787
O	0.721822	3.182651	-0.497220
H	-0.210640	2.926116	-0.331870
O	-1.816521	2.334456	0.052769
H	-2.497313	2.999705	0.197663
O	-2.670256	0.481271	-1.706793
H	-1.822307	0.098437	-1.956740
H	-3.033936	-0.155979	-1.064945
O	4.135534	0.350629	-0.579570
H	4.798999	0.057418	0.053797
H	3.635872	-0.450204	-0.778650
O	-3.430477	-1.301562	0.341933
H	-3.118079	-2.200981	0.196692
H	-4.330964	-1.394555	0.670984

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	1.387534
B1	O5	1.493225
B1	F4	1.399654
B1	F2	1.397786
O5	H6	1.070124
O5	H7	1.035735
H8	O16	0.962275
H9	O18	0.988638
O10	H11	0.980987
O10	H14	0.979256
O12	H13	0.992594
O12	H15	0.984330
O16	H17	0.981140
O18	H19	0.962823
O20	H22	0.974843
O20	H21	0.963355
O23	H25	0.964691
O23	H24	0.962971
O26	H28	0.963223
O26	H27	0.963142

Solvation input


CPCM Dielectric	-0.08259683Eh
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	-934.31364235	Eh
Nuclear Repulsion	928.22390881	Eh
Electronic Energy	-1862.53755116	Eh
One Electron Energy	-3145.75460609	Eh
Two Electron Energy	1283.21705493	Eh
Potential Energy	-1862.82934113	Eh
Kinetic Energy	928.51569878	Eh
Virial Ratio	2.00624431

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59853	6.42753	-3.17100
y	17.00471	-15.64216	1.36255
z	4.66917	-3.57571	1.09347
μ [Debye]			9.20239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31364235	Eh
Dispersion correction	-0.01121005	Eh
Final Single Point Energy	-934.23019621	Eh
CPCM Dielectric	-0.08259683	Eh
Nuclear Repulsion	928.22390881	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF33_orca
B	0.743473	-1.461674	-0.252625
F	0.345047	-0.736943	-1.379491
F	-0.078787	-2.565197	-0.075491
F	2.073011	-1.867587	-0.415702
O	0.676477	-0.619136	0.978375
H	1.293736	0.254872	0.962063
H	-0.268823	-0.329897	1.287399
H	0.831682	4.014140	-0.025489
H	-2.166570	1.736779	-0.652676
O	-1.582578	0.180682	1.764721
H	-1.689089	1.026962	1.280158
O	2.099506	1.387814	0.926329
H	1.618069	2.066444	0.385105
H	-2.265378	-0.400530	1.371124
H	2.878196	1.112602	0.390787
O	0.721822	3.182651	-0.497220
H	-0.210640	2.926116	-0.331870
O	-1.816521	2.334456	0.052769
H	-2.497313	2.999705	0.197663
O	-2.670256	0.481271	-1.706793
H	-1.822307	0.098437	-1.956740
H	-3.033936	-0.155979	-1.064945
O	4.135534	0.350629	-0.579570
H	4.798999	0.057418	0.053797
H	3.635872	-0.450204	-0.778650
O	-3.430477	-1.301562	0.341933
H	-3.118079	-2.200981	0.196692
H	-4.330964	-1.394555	0.670984

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	1.387534
B1	O5	1.493225
B1	F4	1.399654
B1	F2	1.397786
O5	H6	1.070124
O5	H7	1.035735
H8	O16	0.962275
H9	O18	0.988638
O10	H11	0.980987
O10	H14	0.979256
O12	H13	0.992594
O12	H15	0.984330
O16	H17	0.981140
O18	H19	0.962823
O20	H22	0.974843
O20	H21	0.963355
O23	H25	0.964691
O23	H24	0.962971
O26	H28	0.963223
O26	H27	0.963142

Solvation input


CPCM Dielectric	-0.08259144Eh
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	-934.31364208	Eh
Nuclear Repulsion	928.22390881	Eh
Electronic Energy	-1862.53755089	Eh
One Electron Energy	-3145.75442467	Eh
Two Electron Energy	1283.21687378	Eh
Potential Energy	-1862.82933016	Eh
Kinetic Energy	928.51568808	Eh
Virial Ratio	2.00624433

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59853	6.42731	-3.17122
y	17.00471	-15.64255	1.36215
z	4.66917	-3.57561	1.09356
μ [Debye]			9.20256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31364208	Eh
Dispersion correction	-0.01121005	Eh
Final Single Point Energy	-934.23019594	Eh
CPCM Dielectric	-0.08259144	Eh
Nuclear Repulsion	928.22390881	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF33_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495903
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