/8H2O/8h2O-BF3/water CONF17

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF17_orca
B	0.768064	-1.447714	0.803988
F	2.118430	-1.674941	1.020962
F	0.486152	-1.522477	-0.561067
F	-0.002870	-2.379829	1.497456
O	0.428428	-0.095417	1.346999
H	1.027600	0.688953	1.019581
H	-0.585857	0.173279	1.221961
H	0.736503	1.233061	-2.421043
H	-2.960046	-1.517264	3.234869
O	-1.965721	0.474811	1.033458
H	-2.116807	0.331470	0.065315
O	1.818950	1.828886	0.531819
H	1.104472	2.454277	0.262084
H	-2.430736	-0.265123	1.486247
H	2.180335	1.500108	-0.313271
O	-0.174691	1.571689	-2.537848
H	-0.215012	1.905770	-3.439594
O	-2.977459	-1.734292	2.297375
H	-2.172390	-2.245251	2.160434
O	-0.294199	3.288416	-0.356014
H	-0.324517	2.776716	-1.188280
H	-0.998872	2.909969	0.179288
O	2.413894	0.768563	-1.986880
H	3.126052	1.101917	-2.541437
H	2.540918	-0.184896	-1.946163
O	-2.238988	0.022884	-1.604280
H	-1.499177	0.538021	-1.987073
H	-1.953443	-0.893807	-1.669377

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	F2	1.386434
B1	F3	1.395865
B1	O5	1.496302
B1	F4	1.394301
O5	H6	1.039926
O5	H7	1.056696
H8	O16	0.979074
H9	O18	0.962444
O10	H11	0.990290
O10	H14	0.984256
O12	H15	0.976151
O12	H13	0.987092
O16	H17	0.962487
O18	H19	0.963311
O20	H22	0.962463
O20	H21	0.977457
O23	H24	0.962199
O23	H25	0.962745
O26	H28	0.962339
O26	H27	0.979396

Solvation input


CPCM Dielectric	-0.08485118Eh
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	-934.31227953	Eh
Nuclear Repulsion	940.25020448	Eh
Electronic Energy	-1874.56248402	Eh
One Electron Energy	-3168.92349532	Eh
Two Electron Energy	1294.36101131	Eh
Potential Energy	-1862.84670830	Eh
Kinetic Energy	928.53442877	Eh
Virial Ratio	2.00622255

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.58666	8.13083	0.54416
y	16.92202	-15.81641	1.10562
z	-9.02281	5.94127	-3.08154
μ [Debye]			8.43570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31227953	Eh
Dispersion correction	-0.01169679	Eh
Final Single Point Energy	-934.22974261	Eh
CPCM Dielectric	-0.08485118	Eh
Nuclear Repulsion	940.25020448	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF17_orca
B	0.770335	-1.448254	0.803886
F	2.119714	-1.676293	1.028297
F	0.494497	-1.519822	-0.562817
F	-0.005713	-2.381860	1.490690
O	0.429213	-0.097144	1.349087
H	1.028649	0.687412	1.022255
H	-0.584117	0.173128	1.221548
H	0.735873	1.233310	-2.422639
H	-2.961165	-1.518680	3.234942
O	-1.963857	0.476260	1.033408
H	-2.115655	0.329582	0.065725
O	1.817525	1.828542	0.533585
H	1.103291	2.454167	0.263287
H	-2.428635	-0.262455	1.488692
H	2.177191	1.499245	-0.312662
O	-0.175433	1.571932	-2.538108
H	-0.218215	1.905475	-3.440045
O	-2.978641	-1.732583	2.296333
H	-2.174594	-2.245689	2.158555
O	-0.293344	3.290355	-0.358010
H	-0.324098	2.777499	-1.189846
H	-0.999131	2.913106	0.177341
O	2.411895	0.768920	-1.986566
H	3.124647	1.099453	-2.543588
H	2.537374	-0.185208	-1.945931
O	-2.238888	0.021827	-1.603765
H	-1.500624	0.539303	-1.986604
H	-1.949076	-0.893749	-1.667537

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	F2	1.386790
B1	F3	1.396097
B1	O5	1.496364
B1	F4	1.394837
O5	H6	1.040034
O5	H7	1.056480
H8	O16	0.979018
H9	O18	0.962833
O10	H11	0.990438
O10	H14	0.984379
O12	H15	0.976693
O12	H13	0.987217
O16	H17	0.962586
O18	H19	0.963718
O20	H22	0.962836
O20	H21	0.977711
O23	H24	0.963089
O23	H25	0.963201
O26	H28	0.962464
O26	H27	0.979480

Solvation input


CPCM Dielectric	-0.08488749Eh
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	-934.31237071	Eh
Nuclear Repulsion	940.15168946	Eh
Electronic Energy	-1874.46406017	Eh
One Electron Energy	-3168.72625057	Eh
Two Electron Energy	1294.26219040	Eh
Potential Energy	-1862.83698637	Eh
Kinetic Energy	928.52461566	Eh
Virial Ratio	2.00623328

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.60802	8.14741	0.53939
y	16.92082	-15.82146	1.09936
z	-9.02154	5.93875	-3.08279
μ [Debye]			8.43140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31237071	Eh
Dispersion correction	-0.0116952	Eh
Final Single Point Energy	-934.22982659	Eh
CPCM Dielectric	-0.08488749	Eh
Nuclear Repulsion	940.15168946	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF17_orca
B	0.779119	-1.450280	0.802291
F	2.127190	-1.678186	1.039105
F	0.514070	-1.511204	-0.567499
F	-0.003558	-2.392795	1.472100
O	0.433039	-0.103979	1.356478
H	1.028967	0.683399	1.029107
H	-0.579547	0.167900	1.230142
H	0.732480	1.234239	-2.425487
H	-2.965829	-1.516825	3.234291
O	-1.958275	0.478442	1.035725
H	-2.107732	0.336128	0.066688
O	1.811942	1.827411	0.537929
H	1.098176	2.452992	0.265533
H	-2.427049	-0.261226	1.485626
H	2.169631	1.498325	-0.310223
O	-0.178761	1.573542	-2.539581
H	-0.225839	1.904902	-3.442188
O	-2.985467	-1.727996	2.294596
H	-2.182873	-2.243829	2.155155
O	-0.291396	3.296232	-0.364234
H	-0.321716	2.781744	-1.195670
H	-1.000283	2.921179	0.169406
O	2.404483	0.768796	-1.984705
H	3.119234	1.092566	-2.545310
H	2.526439	-0.186478	-1.944028
O	-2.236302	0.019367	-1.599903
H	-1.499662	0.538388	-1.984050
H	-1.941460	-0.894973	-1.661778

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	F2	1.387558
B1	F3	1.396527
B1	O5	1.496470
B1	F4	1.396267
O5	H6	1.040320
O5	H7	1.056035
H8	O16	0.979032
H9	O18	0.963330
O10	H11	0.990769
O10	H14	0.984514
O12	H15	0.977548
O12	H13	0.987428
O16	H17	0.962660
O18	H19	0.964202
O20	H22	0.963305
O20	H21	0.978214
O23	H24	0.964352
O23	H25	0.963886
O26	H28	0.962693
O26	H27	0.979587

Solvation input


CPCM Dielectric	-0.08503887Eh
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	-934.31235317	Eh
Nuclear Repulsion	939.87213487	Eh
Electronic Energy	-1874.18448804	Eh
One Electron Energy	-3168.16370828	Eh
Two Electron Energy	1293.97922024	Eh
Potential Energy	-1862.82624783	Eh
Kinetic Energy	928.51389465	Eh
Virial Ratio	2.00624488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.69476	8.21492	0.52016
y	16.93088	-15.83628	1.09460
z	-9.00050	5.91380	-3.08670
μ [Debye]			8.42882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31235317	Eh
Dispersion correction	-0.01169102	Eh
Final Single Point Energy	-934.22986998	Eh
CPCM Dielectric	-0.08503887	Eh
Nuclear Repulsion	939.87213487	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF17_orca
B	0.791573	-1.452744	0.798698
F	2.137663	-1.679591	1.050869
F	0.542680	-1.497653	-0.575279
F	0.002954	-2.408534	1.445078
O	0.437000	-0.113123	1.364454
H	1.028643	0.678848	1.038926
H	-0.574396	0.159990	1.235785
H	0.728364	1.236150	-2.428754
H	-2.973990	-1.513340	3.232713
O	-1.951603	0.481964	1.038141
H	-2.102055	0.333985	0.070017
O	1.804722	1.825274	0.542808
H	1.091310	2.450539	0.268274
H	-2.425570	-0.252043	1.491760
H	2.161505	1.496432	-0.306103
O	-0.182900	1.576212	-2.541447
H	-0.234529	1.903529	-3.445252
O	-2.994236	-1.719581	2.291814
H	-2.195649	-2.241546	2.151698
O	-0.288828	3.302451	-0.371908
H	-0.319429	2.786732	-1.202879
H	-1.002553	2.932271	0.158854
O	2.395398	0.768010	-1.981861
H	3.111957	1.083154	-2.545640
H	2.510799	-0.188305	-1.940586
O	-2.231652	0.016069	-1.594897
H	-1.498873	0.538789	-1.981766
H	-1.929281	-0.896159	-1.654002

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	F2	1.388167
B1	F3	1.397060
B1	O5	1.496792
B1	F4	1.397591
O5	H6	1.040782
O5	H7	1.055494
H8	O16	0.979155
H9	O18	0.963450
O10	H11	0.990857
O10	H14	0.984470
O12	H15	0.977794
O12	H13	0.987564
O16	H17	0.962635
O18	H19	0.964272
O20	H22	0.963403
O20	H21	0.978476
O23	H24	0.964686
O23	H25	0.964137
O26	H28	0.962851
O26	H27	0.979729

Solvation input


CPCM Dielectric	-0.08505213Eh
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	-934.31228954	Eh
Nuclear Repulsion	939.65022831	Eh
Electronic Energy	-1873.96251786	Eh
One Electron Energy	-3167.71848448	Eh
Two Electron Energy	1293.75596663	Eh
Potential Energy	-1862.81816159	Eh
Kinetic Energy	928.50587205	Eh
Virial Ratio	2.00625351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.83261	8.31192	0.47930
y	16.93709	-15.85487	1.08222
z	-8.94568	5.87207	-3.07362
μ [Debye]			8.37176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31228954	Eh
Dispersion correction	-0.01168647	Eh
Final Single Point Energy	-934.22989424	Eh
CPCM Dielectric	-0.08505213	Eh
Nuclear Repulsion	939.65022831	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF17_orca
B	0.797540	-1.454660	0.796085
F	2.143640	-1.678515	1.049303
F	0.551302	-1.494338	-0.578372
F	0.012153	-2.415507	1.437269
O	0.438416	-0.117638	1.365567
H	1.027740	0.676328	1.040060
H	-0.573082	0.154622	1.236584
H	0.726926	1.237413	-2.429242
H	-2.979014	-1.509161	3.233113
O	-1.949285	0.482374	1.039887
H	-2.099521	0.335330	0.071655
O	1.801103	1.824395	0.544767
H	1.087900	2.449450	0.269350
H	-2.426715	-0.249696	1.492673
H	2.159559	1.495508	-0.303014
O	-0.184321	1.577733	-2.542124
H	-0.236295	1.902748	-3.446675
O	-2.999284	-1.714668	2.292290
H	-2.203240	-2.240161	2.152405
O	-0.288315	3.304324	-0.374172
H	-0.319012	2.788753	-1.205120
H	-1.004853	2.937431	0.154756
O	2.392584	0.767404	-1.980475
H	3.109565	1.080369	-2.544017
H	2.504472	-0.189058	-1.938787
O	-2.228904	0.014306	-1.592536
H	-1.498760	0.539518	-1.981247
H	-1.923269	-0.896823	-1.650458

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	F2	1.387882
B1	F3	1.396904
B1	O5	1.496966
B1	F4	1.396845
O5	H6	1.040980
O5	H7	1.055410
H8	O16	0.979250
H9	O18	0.963220
O10	H11	0.990791
O10	H14	0.984318
O12	H15	0.977441
O12	H13	0.987526
O16	H17	0.962574
O18	H19	0.964052
O20	H22	0.963225
O20	H21	0.978381
O23	H24	0.964152
O23	H25	0.963886
O26	H28	0.962769
O26	H27	0.979824

Solvation input


CPCM Dielectric	-0.08502456Eh
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	-934.31220626	Eh
Nuclear Repulsion	939.59806902	Eh
Electronic Energy	-1873.91027529	Eh
One Electron Energy	-3167.61210600	Eh
Two Electron Energy	1293.70183072	Eh
Potential Energy	-1862.82148243	Eh
Kinetic Energy	928.50927616	Eh
Virial Ratio	2.00624973

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.90342	8.35890	0.45549
y	16.94705	-15.86662	1.08043
z	-8.91496	5.84746	-3.06751
μ [Debye]			8.34716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31220626	Eh
Dispersion correction	-0.01168402	Eh
Final Single Point Energy	-934.22987452	Eh
CPCM Dielectric	-0.08502456	Eh
Nuclear Repulsion	939.59806902	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF17_orca
B	0.799113	-1.457794	0.793376
F	2.147638	-1.675589	1.030029
F	0.539949	-1.504967	-0.577116
F	0.029756	-2.414320	1.451058
O	0.438304	-0.118791	1.357178
H	1.026392	0.675137	1.029870
H	-0.574897	0.149876	1.230017
H	0.728064	1.239413	-2.427187
H	-2.986491	-1.501724	3.234273
O	-1.950616	0.479291	1.040895
H	-2.101794	0.334287	0.072936
O	1.799830	1.825224	0.543254
H	1.086097	2.449926	0.269341
H	-2.429693	-0.251166	1.493638
H	2.163494	1.496768	-0.300709
O	-0.183111	1.579637	-2.541980
H	-0.230252	1.904577	-3.446591
O	-3.003290	-1.711997	2.295367
H	-2.207288	-2.236605	2.158986
O	-0.291082	3.302635	-0.371203
H	-0.321392	2.789243	-1.202750
H	-1.006791	2.936034	0.157370
O	2.394948	0.766058	-1.980057
H	3.110372	1.084696	-2.538451
H	2.506889	-0.189075	-1.936900
O	-2.225671	0.015042	-1.592936
H	-1.494358	0.539063	-1.980589
H	-1.925088	-0.897092	-1.651591

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	F2	1.386347
B1	F3	1.395579
B1	O5	1.496992
B1	F4	1.392623
O5	H6	1.040817
O5	H7	1.055902
H8	O16	0.979372
H9	O18	0.962310
O10	H11	0.990366
O10	H14	0.983900
O12	H15	0.975914
O12	H13	0.987267
O16	H17	0.962356
O18	H19	0.963033
O20	H22	0.962302
O20	H21	0.977732
O23	H24	0.961855
O23	H25	0.962638
O26	H28	0.962174
O26	H27	0.979638

Solvation input


CPCM Dielectric	-0.08499454Eh
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	-934.31216435	Eh
Nuclear Repulsion	939.73427739	Eh
Electronic Energy	-1874.04644174	Eh
One Electron Energy	-3167.87957668	Eh
Two Electron Energy	1293.83313493	Eh
Potential Energy	-1862.85069849	Eh
Kinetic Energy	928.53853414	Eh
Virial Ratio	2.00621798

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.93144	8.37160	0.44015
y	16.97458	-15.88664	1.08794
z	-8.89219	5.83817	-3.05402
μ [Debye]			8.31614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31216435	Eh
Dispersion correction	-0.01168299	Eh
Final Single Point Energy	-934.22991254	Eh
CPCM Dielectric	-0.08499454	Eh
Nuclear Repulsion	939.73427739	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF17_orca
B	0.798510	-1.457244	0.793582
F	2.147056	-1.675359	1.034085
F	0.542010	-1.502875	-0.578215
F	0.024976	-2.414856	1.447730
O	0.438311	-0.118676	1.359391
H	1.026807	0.676170	1.034866
H	-0.574457	0.151123	1.232739
H	0.728010	1.239332	-2.427438
H	-2.986093	-1.502702	3.234623
O	-1.949843	0.479654	1.039606
H	-2.101018	0.333043	0.071750
O	1.800292	1.824966	0.543019
H	1.086525	2.449855	0.269188
H	-2.428403	-0.250784	1.493527
H	2.162649	1.497430	-0.302607
O	-0.183035	1.579785	-2.541939
H	-0.231286	1.904561	-3.446726
O	-3.002228	-1.712088	2.295012
H	-2.207238	-2.239541	2.159823
O	-0.290631	3.303072	-0.370899
H	-0.320957	2.789558	-1.202703
H	-1.007319	2.936597	0.157306
O	2.394672	0.766494	-1.980690
H	3.111147	1.082688	-2.541158
H	2.505483	-0.189378	-1.937589
O	-2.226216	0.014745	-1.593871
H	-1.495116	0.539313	-1.981294
H	-1.923578	-0.897098	-1.651594

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	F2	1.387080
B1	F3	1.396317
B1	O5	1.497213
B1	F4	1.394018
O5	H6	1.040877
O5	H7	1.055714
H8	O16	0.979297
H9	O18	0.962794
O10	H11	0.990502
O10	H14	0.984177
O12	H15	0.976558
O12	H13	0.987387
O16	H17	0.962521
O18	H19	0.963583
O20	H22	0.962780
O20	H21	0.978015
O23	H24	0.963037
O23	H25	0.963238
O26	H28	0.962486
O26	H27	0.979681

Solvation input


CPCM Dielectric	-0.08496412Eh
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	-934.31217986	Eh
Nuclear Repulsion	939.62789109	Eh
Electronic Energy	-1873.94007095	Eh
One Electron Energy	-3167.68291747	Eh
Two Electron Energy	1293.74284652	Eh
Potential Energy	-1862.83756059	Eh
Kinetic Energy	928.52538073	Eh
Virial Ratio	2.00623225

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.92420	8.36530	0.44110
y	16.96678	-15.88349	1.08329
z	-8.89004	5.83882	-3.05122
μ [Debye]			8.30591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31217986	Eh
Dispersion correction	-0.01168129	Eh
Final Single Point Energy	-934.22992641	Eh
CPCM Dielectric	-0.08496412	Eh
Nuclear Repulsion	939.62789109	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF17_orca
B	0.798510	-1.457244	0.793582
F	2.147056	-1.675359	1.034085
F	0.542010	-1.502875	-0.578215
F	0.024976	-2.414856	1.447730
O	0.438311	-0.118676	1.359391
H	1.026807	0.676170	1.034866
H	-0.574457	0.151123	1.232739
H	0.728010	1.239332	-2.427438
H	-2.986093	-1.502702	3.234623
O	-1.949843	0.479654	1.039606
H	-2.101018	0.333043	0.071750
O	1.800292	1.824966	0.543019
H	1.086525	2.449855	0.269188
H	-2.428403	-0.250784	1.493527
H	2.162649	1.497430	-0.302607
O	-0.183035	1.579785	-2.541939
H	-0.231286	1.904561	-3.446726
O	-3.002228	-1.712088	2.295012
H	-2.207238	-2.239541	2.159823
O	-0.290631	3.303072	-0.370899
H	-0.320957	2.789558	-1.202703
H	-1.007319	2.936597	0.157306
O	2.394672	0.766494	-1.980690
H	3.111147	1.082688	-2.541158
H	2.505483	-0.189378	-1.937589
O	-2.226216	0.014745	-1.593871
H	-1.495116	0.539313	-1.981294
H	-1.923578	-0.897098	-1.651594

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	F2	1.387080
B1	F3	1.396317
B1	O5	1.497213
B1	F4	1.394018
O5	H6	1.040877
O5	H7	1.055714
H8	O16	0.979297
H9	O18	0.962794
O10	H11	0.990502
O10	H14	0.984177
O12	H15	0.976558
O12	H13	0.987387
O16	H17	0.962521
O18	H19	0.963583
O20	H22	0.962780
O20	H21	0.978015
O23	H24	0.963037
O23	H25	0.963238
O26	H28	0.962486
O26	H27	0.979681

Solvation input


CPCM Dielectric	-0.08496330Eh
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	-934.31220047	Eh
Nuclear Repulsion	939.62789109	Eh
Electronic Energy	-1873.94009156	Eh
One Electron Energy	-3167.68427050	Eh
Two Electron Energy	1293.74417893	Eh
Potential Energy	-1862.83910724	Eh
Kinetic Energy	928.52690676	Eh
Virial Ratio	2.00623062

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.92420	8.36521	0.44101
y	16.96678	-15.88340	1.08338
z	-8.89004	5.83888	-3.05117
μ [Debye]			8.30582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31220047	Eh
Dispersion correction	-0.01168129	Eh
Final Single Point Energy	-934.22994703	Eh
CPCM Dielectric	-0.0849633	Eh
Nuclear Repulsion	939.62789109	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495863
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