/8H2O/8h2O-BF3/water CONF34

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF34_orca
B	0.293219	-1.658668	0.382075
F	-0.305314	-1.238102	-0.806675
F	-0.167080	-2.921709	0.714457
F	1.680727	-1.666567	0.226046
O	-0.042852	-0.728946	1.509742
H	-0.930237	-0.176024	1.411877
H	0.706226	-0.073185	1.827478
H	2.057443	2.082979	-0.380193
H	-1.520054	3.185972	-0.714103
O	1.706828	0.875620	2.281747
H	1.375193	1.307028	3.078554
O	-2.110780	0.620112	1.244102
H	-1.816856	1.290603	0.584737
H	1.717718	1.584375	1.580152
H	-2.717341	0.015771	0.762058
O	1.678760	2.643554	0.322869
H	0.729221	2.677369	0.101795
O	-1.021369	2.391048	-0.498993
H	-0.770896	1.988598	-1.364326
O	-3.543235	-1.280165	-0.105720
H	-3.495470	-2.008280	0.524135
H	-2.848817	-1.480832	-0.743990
O	2.396060	0.763136	-1.640211
H	2.313812	-0.047509	-1.122728
H	3.257218	0.706923	-2.069406
O	-0.121308	1.280744	-2.806915
H	-0.541826	0.422839	-2.876216
H	0.786300	1.080593	-2.513650

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	O5	1.499653
B1	F4	1.396276
B1	F2	1.395795
B1	F3	1.384784
O5	H7	1.045034
O5	H6	1.050120
H8	O16	0.975675
H9	O18	0.962737
O10	H14	0.997340
O10	H11	0.964881
O12	H13	0.985247
O12	H15	0.982604
O16	H17	0.975521
O18	H19	0.986663
O20	H21	0.963924
O20	H22	0.964299
O23	H25	0.963826
O23	H24	0.965245
O26	H27	0.957935
O26	H28	0.974586

Solvation input


CPCM Dielectric	-0.07539963Eh
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	-934.31227882	Eh
Nuclear Repulsion	946.46320331	Eh
Electronic Energy	-1880.77548212	Eh
One Electron Energy	-3181.13093972	Eh
Two Electron Energy	1300.35545759	Eh
Potential Energy	-1862.83591825	Eh
Kinetic Energy	928.52363943	Eh
Virial Ratio	2.00623424

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.35990	3.10775	-0.25216
y	19.12802	-17.41435	1.71366
z	-2.73168	1.54981	-1.18187
μ [Debye]			5.32993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31227882	Eh
Dispersion correction	-0.01160865	Eh
Final Single Point Energy	-934.22908469	Eh
CPCM Dielectric	-0.07539963	Eh
Nuclear Repulsion	946.46320331	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF34_orca
B	0.295836	-1.659324	0.383209
F	-0.302119	-1.235725	-0.804470
F	-0.168228	-2.924321	0.710571
F	1.684725	-1.669259	0.230022
O	-0.041029	-0.726272	1.506481
H	-0.929479	-0.173420	1.407612
H	0.707675	-0.073008	1.825937
H	2.054994	2.084520	-0.381277
H	-1.518082	3.188500	-0.717858
O	1.707700	0.875680	2.282695
H	1.371634	1.305591	3.077344
O	-2.111800	0.622217	1.241854
H	-1.819585	1.293872	0.583151
H	1.723277	1.585996	1.582132
H	-2.717179	0.016458	0.758802
O	1.678372	2.643803	0.323190
H	0.728631	2.678713	0.102535
O	-1.020989	2.394190	-0.497128
H	-0.769772	1.986361	-1.360008
O	-3.542148	-1.279994	-0.107572
H	-3.497186	-2.007671	0.522108
H	-2.852286	-1.487096	-0.747082
O	2.394870	0.760902	-1.637895
H	2.321253	-0.051136	-1.122730
H	3.249893	0.706820	-2.077761
O	-0.123016	1.280405	-2.801334
H	-0.545319	0.418703	-2.866519
H	0.784647	1.081769	-2.506990

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	O5	1.498601
B1	F4	1.397347
B1	F2	1.395553
B1	F3	1.386629
O5	H7	1.043726
O5	H6	1.051077
H8	O16	0.975149
H9	O18	0.962679
O10	H14	0.997788
O10	H11	0.963966
O12	H13	0.985089
O12	H15	0.983243
O16	H17	0.975661
O18	H19	0.986913
O20	H21	0.963344
O20	H22	0.963210
O23	H25	0.963053
O23	H24	0.964479
O26	H27	0.961831
O26	H28	0.974652

Solvation input


CPCM Dielectric	-0.07535671Eh
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	-934.31237543	Eh
Nuclear Repulsion	946.50060854	Eh
Electronic Energy	-1880.81298397	Eh
One Electron Energy	-3181.21788105	Eh
Two Electron Energy	1300.40489708	Eh
Potential Energy	-1862.83105370	Eh
Kinetic Energy	928.51867827	Eh
Virial Ratio	2.00623972

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.38271	3.12102	-0.26169
y	19.12765	-17.42184	1.70582
z	-2.74686	1.55056	-1.19631
μ [Debye]			5.33744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31237543	Eh
Dispersion correction	-0.01161073	Eh
Final Single Point Energy	-934.22917041	Eh
CPCM Dielectric	-0.07535671	Eh
Nuclear Repulsion	946.50060854	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF34_orca
B	0.298159	-1.659220	0.383267
F	-0.298388	-1.237126	-0.805468
F	-0.167486	-2.925612	0.709200
F	1.688227	-1.671519	0.234309
O	-0.039340	-0.723617	1.502732
H	-0.928871	-0.171224	1.403666
H	0.709302	-0.072561	1.824098
H	2.054260	2.084341	-0.380413
H	-1.516054	3.193096	-0.716965
O	1.709406	0.877156	2.282413
H	1.371553	1.303326	3.078006
O	-2.112468	0.622443	1.237903
H	-1.820826	1.296016	0.580865
H	1.720119	1.589491	1.583732
H	-2.716608	0.016424	0.752892
O	1.678686	2.645549	0.322721
H	0.728775	2.680175	0.102030
O	-1.020538	2.398175	-0.494916
H	-0.768329	1.990419	-1.357849
O	-3.542930	-1.280617	-0.110210
H	-3.496640	-2.007697	0.519775
H	-2.855206	-1.489575	-0.750897
O	2.393743	0.758255	-1.638250
H	2.326044	-0.054102	-1.123183
H	3.245017	0.705282	-2.084806
O	-0.126351	1.277078	-2.792718
H	-0.549787	0.414184	-2.853163
H	0.781818	1.078737	-2.499156

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	O5	1.497485
B1	F4	1.398080
B1	F2	1.395393
B1	F3	1.388094
O5	H7	1.042888
O5	H6	1.051769
H8	O16	0.974889
H9	O18	0.962674
O10	H14	0.997843
O10	H11	0.963708
O12	H13	0.985117
O12	H15	0.983606
O16	H17	0.975825
O18	H19	0.987182
O20	H21	0.963156
O20	H22	0.962864
O23	H25	0.962749
O23	H24	0.964262
O26	H27	0.963088
O26	H28	0.974828

Solvation input


CPCM Dielectric	-0.07545939Eh
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	-934.31241804	Eh
Nuclear Repulsion	946.53760092	Eh
Electronic Energy	-1880.85001896	Eh
One Electron Energy	-3181.28908320	Eh
Two Electron Energy	1300.43906424	Eh
Potential Energy	-1862.82788025	Eh
Kinetic Energy	928.51546221	Eh
Virial Ratio	2.00624325

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.40756	3.13725	-0.27031
y	19.13545	-17.42670	1.70875
z	-2.75086	1.55111	-1.19974
μ [Debye]			5.35124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31241804	Eh
Dispersion correction	-0.01161376	Eh
Final Single Point Energy	-934.22919488	Eh
CPCM Dielectric	-0.07545939	Eh
Nuclear Repulsion	946.53760092	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF34_orca
B	0.305712	-1.658625	0.381860
F	-0.282439	-1.242589	-0.812683
F	-0.166205	-2.927622	0.705288
F	1.699214	-1.679238	0.248985
O	-0.035893	-0.715237	1.488566
H	-0.928464	-0.164759	1.387370
H	0.712170	-0.070174	1.815658
H	2.050736	2.089770	-0.379884
H	-1.509143	3.210158	-0.718634
O	1.712290	0.880479	2.287367
H	1.362066	1.307749	3.076680
O	-2.113049	0.623562	1.223924
H	-1.823961	1.303521	0.571930
H	1.733006	1.591531	1.587234
H	-2.713525	0.016517	0.734216
O	1.678504	2.649746	0.325199
H	0.727836	2.685934	0.105848
O	-1.018127	2.415358	-0.485682
H	-0.767092	1.996522	-1.345196
O	-3.541475	-1.280525	-0.120433
H	-3.495808	-2.006466	0.510707
H	-2.864203	-1.501366	-0.767921
O	2.389250	0.749619	-1.637609
H	2.344360	-0.065878	-1.124874
H	3.224411	0.701196	-2.115020
O	-0.139273	1.263463	-2.759914
H	-0.566177	0.399022	-2.802235
H	0.770557	1.065603	-2.468852

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	O5	1.493812
B1	F4	1.399974
B1	F2	1.394970
B1	F3	1.392000
O5	H7	1.040526
O5	H6	1.053541
H8	O16	0.974306
H9	O18	0.962845
O10	H14	0.998103
O10	H11	0.963448
O12	H13	0.985400
O12	H15	0.984322
O16	H17	0.976317
O18	H19	0.988538
O20	H21	0.963023
O20	H22	0.962657
O23	H25	0.963203
O23	H24	0.964338
O26	H27	0.965037
O26	H28	0.975529

Solvation input


CPCM Dielectric	-0.07561281Eh
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	-934.31252507	Eh
Nuclear Repulsion	946.87848015	Eh
Electronic Energy	-1881.19100522	Eh
One Electron Energy	-3181.98093322	Eh
Two Electron Energy	1300.78992800	Eh
Potential Energy	-1862.81846552	Eh
Kinetic Energy	928.50594045	Eh
Virial Ratio	2.00625369

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.49089	3.18830	-0.30259
y	19.15640	-17.44281	1.71359
z	-2.77629	1.53344	-1.24285
μ [Debye]			5.43530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31252507	Eh
Dispersion correction	-0.01162857	Eh
Final Single Point Energy	-934.22919597	Eh
CPCM Dielectric	-0.07561281	Eh
Nuclear Repulsion	946.87848015	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF34_orca
B	0.306228	-1.658692	0.381766
F	-0.279699	-1.243454	-0.814248
F	-0.165844	-2.926007	0.707288
F	1.699065	-1.678667	0.249128
O	-0.036633	-0.715726	1.488895
H	-0.928790	-0.165020	1.387358
H	0.711176	-0.070104	1.816700
H	2.052350	2.089522	-0.379741
H	-1.508754	3.210736	-0.717135
O	1.712137	0.881166	2.286437
H	1.363692	1.306421	3.077838
O	-2.112326	0.622329	1.223120
H	-1.823003	1.304109	0.573023
H	1.726738	1.593075	1.587611
H	-2.712529	0.016345	0.732284
O	1.679966	2.650262	0.324723
H	0.729307	2.687199	0.105600
O	-1.017718	2.415865	-0.484572
H	-0.767779	1.995995	-1.343934
O	-3.540850	-1.279828	-0.122228
H	-3.495707	-2.005421	0.509670
H	-2.863434	-1.500700	-0.769898
O	2.388748	0.749332	-1.638900
H	2.343933	-0.065455	-1.125058
H	3.223114	0.700613	-2.117261
O	-0.140510	1.261379	-2.758645
H	-0.567388	0.398305	-2.799059
H	0.769785	1.063700	-2.468812

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	O5	1.494146
B1	F4	1.399281
B1	F2	1.395056
B1	F3	1.391008
O5	H7	1.040914
O5	H6	1.053343
H8	O16	0.974356
H9	O18	0.962820
O10	H14	0.997690
O10	H11	0.963624
O12	H13	0.985473
O12	H15	0.984063
O16	H17	0.976285
O18	H19	0.988566
O20	H21	0.963233
O20	H22	0.962888
O23	H25	0.963000
O23	H24	0.964324
O26	H27	0.963719
O26	H28	0.975560

Solvation input


CPCM Dielectric	-0.07564138Eh
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	-934.31256983	Eh
Nuclear Repulsion	946.99070665	Eh
Electronic Energy	-1881.30327648	Eh
One Electron Energy	-3182.20345602	Eh
Two Electron Energy	1300.90017954	Eh
Potential Energy	-1862.82354923	Eh
Kinetic Energy	928.51097940	Eh
Virial Ratio	2.00624827

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.50147	3.19256	-0.30891
y	19.15573	-17.44104	1.71469
z	-2.77317	1.53597	-1.23720
μ [Debye]			5.43151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31256983	Eh
Dispersion correction	-0.01163016	Eh
Final Single Point Energy	-934.22923448	Eh
CPCM Dielectric	-0.07564138	Eh
Nuclear Repulsion	946.99070665	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF34_orca
B	0.309219	-1.659439	0.382283
F	-0.270649	-1.246519	-0.817730
F	-0.164214	-2.923649	0.711099
F	1.701174	-1.679149	0.253066
O	-0.037619	-0.715035	1.487560
H	-0.929756	-0.164150	1.384345
H	0.709125	-0.068224	1.816036
H	2.055438	2.090770	-0.379159
H	-1.506417	3.215580	-0.711588
O	1.710594	0.883039	2.288575
H	1.357503	1.310092	3.077377
O	-2.110810	0.620102	1.218432
H	-1.821372	1.305065	0.571557
H	1.726740	1.593068	1.588567
H	-2.709973	0.014955	0.725867
O	1.683124	2.651657	0.325151
H	0.731939	2.688249	0.108403
O	-1.016879	2.419538	-0.480200
H	-0.766653	2.000003	-1.339712
O	-3.539407	-1.277936	-0.128757
H	-3.493738	-2.003023	0.504093
H	-2.864376	-1.499408	-0.779209
O	2.386328	0.747813	-1.641545
H	2.347588	-0.067129	-1.127416
H	3.213951	0.699862	-2.131596
O	-0.145991	1.252862	-2.750490
H	-0.574735	0.392309	-2.780205
H	0.765135	1.055984	-2.462135

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	O5	1.494601
B1	F4	1.398079
B1	F2	1.395271
B1	F3	1.389419
O5	H7	1.041099
O5	H6	1.053582
H8	O16	0.974302
H9	O18	0.962741
O10	H14	0.997203
O10	H11	0.963979
O12	H13	0.985594
O12	H15	0.983778
O16	H17	0.976254
O18	H19	0.988627
O20	H21	0.963502
O20	H22	0.963226
O23	H25	0.963021
O23	H24	0.964344
O26	H27	0.961902
O26	H28	0.975736

Solvation input


CPCM Dielectric	-0.07571870Eh
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	-934.31259038	Eh
Nuclear Repulsion	947.24195454	Eh
Electronic Energy	-1881.55454492	Eh
One Electron Energy	-3182.70443357	Eh
Two Electron Energy	1301.14988865	Eh
Potential Energy	-1862.83212059	Eh
Kinetic Energy	928.51953021	Eh
Virial Ratio	2.00623903

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.53853	3.21641	-0.32212
y	19.16557	-17.44490	1.72066
z	-2.78566	1.54131	-1.24435
μ [Debye]			5.45916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31259038	Eh
Dispersion correction	-0.01163584	Eh
Final Single Point Energy	-934.22923173	Eh
CPCM Dielectric	-0.0757187	Eh
Nuclear Repulsion	947.24195454	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF34_orca
B	0.313184	-1.661882	0.384965
F	-0.261680	-1.250625	-0.818355
F	-0.162030	-2.924054	0.715295
F	1.704997	-1.681188	0.260330
O	-0.038488	-0.714896	1.487208
H	-0.931385	-0.163908	1.380423
H	0.706696	-0.067162	1.815907
H	2.058667	2.091852	-0.378796
H	-1.504186	3.219857	-0.708379
O	1.708544	0.884976	2.289736
H	1.356176	1.311099	3.079267
O	-2.109726	0.618757	1.213604
H	-1.819522	1.307860	0.571130
H	1.724720	1.595828	1.590891
H	-2.707673	0.015218	0.717286
O	1.687185	2.653350	0.325230
H	0.736658	2.694427	0.107158
O	-1.013791	2.425156	-0.473973
H	-0.769471	1.997413	-1.331428
O	-3.536889	-1.275097	-0.138344
H	-3.492604	-2.000175	0.494567
H	-2.863617	-1.498118	-0.789988
O	2.383372	0.747046	-1.647051
H	2.347834	-0.067269	-1.132047
H	3.205952	0.697989	-2.144679
O	-0.153503	1.245267	-2.741126
H	-0.583701	0.384998	-2.758983
H	0.759536	1.050584	-2.456577

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	O5	1.495124
B1	F4	1.397516
B1	F2	1.395557
B1	F3	1.388533
O5	H7	1.040626
O5	H6	1.054635
H8	O16	0.974131
H9	O18	0.962800
O10	H14	0.996974
O10	H11	0.963900
O12	H13	0.985827
O12	H15	0.983937
O16	H17	0.976086
O18	H19	0.988881
O20	H21	0.963471
O20	H22	0.963158
O23	H25	0.962641
O23	H24	0.964158
O26	H27	0.962004
O26	H28	0.975966

Solvation input


CPCM Dielectric	-0.07580979Eh
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	-934.31258432	Eh
Nuclear Repulsion	947.31465689	Eh
Electronic Energy	-1881.62724121	Eh
One Electron Energy	-3182.84847847	Eh
Two Electron Energy	1301.22123726	Eh
Potential Energy	-1862.83383289	Eh
Kinetic Energy	928.52124857	Eh
Virial Ratio	2.00623716

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.58545	3.24361	-0.34185
y	19.18530	-17.46230	1.72300
z	-2.81597	1.56223	-1.25374
μ [Debye]			5.48549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31258432	Eh
Dispersion correction	-0.01163811	Eh
Final Single Point Energy	-934.22923484	Eh
CPCM Dielectric	-0.07580979	Eh
Nuclear Repulsion	947.31465689	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF34_orca
B	0.313184	-1.661882	0.384965
F	-0.261680	-1.250625	-0.818355
F	-0.162030	-2.924054	0.715295
F	1.704997	-1.681188	0.260330
O	-0.038488	-0.714896	1.487208
H	-0.931385	-0.163908	1.380423
H	0.706696	-0.067162	1.815907
H	2.058667	2.091852	-0.378796
H	-1.504186	3.219857	-0.708379
O	1.708544	0.884976	2.289736
H	1.356176	1.311099	3.079267
O	-2.109726	0.618757	1.213604
H	-1.819522	1.307860	0.571130
H	1.724720	1.595828	1.590891
H	-2.707673	0.015218	0.717286
O	1.687185	2.653350	0.325230
H	0.736658	2.694427	0.107158
O	-1.013791	2.425156	-0.473973
H	-0.769471	1.997413	-1.331428
O	-3.536889	-1.275097	-0.138344
H	-3.492604	-2.000175	0.494567
H	-2.863617	-1.498118	-0.789988
O	2.383372	0.747046	-1.647051
H	2.347834	-0.067269	-1.132047
H	3.205952	0.697989	-2.144679
O	-0.153503	1.245267	-2.741126
H	-0.583701	0.384998	-2.758983
H	0.759536	1.050584	-2.456577

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	O5	1.495124
B1	F4	1.397516
B1	F2	1.395557
B1	F3	1.388533
O5	H7	1.040626
O5	H6	1.054635
H8	O16	0.974131
H9	O18	0.962800
O10	H14	0.996974
O10	H11	0.963900
O12	H13	0.985827
O12	H15	0.983937
O16	H17	0.976086
O18	H19	0.988881
O20	H21	0.963471
O20	H22	0.963158
O23	H25	0.962641
O23	H24	0.964158
O26	H27	0.962004
O26	H28	0.975966

Solvation input


CPCM Dielectric	-0.07580966Eh
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	-934.31258363	Eh
Nuclear Repulsion	947.31465689	Eh
Electronic Energy	-1881.62724051	Eh
One Electron Energy	-3182.84859904	Eh
Two Electron Energy	1301.22135852	Eh
Potential Energy	-1862.83373111	Eh
Kinetic Energy	928.52114749	Eh
Virial Ratio	2.00623727

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.58545	3.24373	-0.34172
y	19.18530	-17.46226	1.72303
z	-2.81597	1.56222	-1.25375
μ [Debye]			5.48553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31258363	Eh
Dispersion correction	-0.01163811	Eh
Final Single Point Energy	-934.22923415	Eh
CPCM Dielectric	-0.07580966	Eh
Nuclear Repulsion	947.31465689	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495905
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