/9H2O/7H2O-OH-H3O-BF3/gas CONF242

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF242_orca
B	0.658472	-1.062816	1.501692
F	-0.079797	-0.722386	0.339569
F	0.921772	0.160130	2.207444
F	-0.101975	-1.877683	2.319816
O	1.890903	-1.663439	1.050440
H	2.403690	-2.030818	1.772101
H	-2.304544	1.428859	1.284025
H	-1.647737	-0.295693	-2.434642
O	-2.584281	1.574785	0.351429
H	-1.485403	1.992243	-0.552400
O	-2.465306	-1.094126	-0.823931
H	-1.629235	-1.186937	-0.337970
H	-2.872254	0.708858	0.027856
H	-2.913151	-1.939444	-0.768911
O	-1.036842	0.309022	-2.885393
H	-0.201033	-0.201016	-3.025848
O	1.562213	1.964607	-0.141449
H	2.071469	1.234182	-0.542634
H	1.422920	1.672873	0.767153
O	-1.714540	1.012679	2.869025
H	-2.023156	0.145569	3.146564
H	-0.757893	0.895731	2.790512
O	1.251304	-1.021428	-3.176306
H	1.738420	-0.788084	-3.968375
H	1.850734	-0.847947	-2.424705
O	-0.743483	2.167038	-1.255974
H	0.172030	2.102348	-0.815671
H	-0.833605	1.415840	-1.984774
O	2.844807	-0.364349	-1.019283
H	2.562972	-0.922647	-0.244131
H	3.803084	-0.392757	-1.051393

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	1.382612
B1	F2	1.418261
B1	O5	1.443351
B1	F3	1.436318
O5	H6	0.958495
H7	O9	0.984521
H8	O15	0.970592
O9	H13	0.968224
H10	O26	1.037311
O11	H14	0.958204
O11	H12	0.971487
O15	H16	0.989163
O17	H18	0.976633
O17	H19	0.964401
O20	H22	0.966962
O20	H21	0.961328
O23	H24	0.958699
O23	H25	0.976891
O26	H28	1.050509
O26	H27	1.017947
O29	H31	0.959236
O29	H30	0.995986

Total SCF energy

	Value	Units
Total Energy	-1010.55789701	Eh
Nuclear Repulsion	1104.04313485	Eh
Electronic Energy	-2114.60103187	Eh
One Electron Energy	-3601.26091031	Eh
Two Electron Energy	1486.65987844	Eh
Potential Energy	-2014.97407464	Eh
Kinetic Energy	1004.41617762	Eh
Virial Ratio	2.00611472

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07124	3.36940	1.29816
y	6.42175	-7.65709	-1.23534
z	-14.72427	14.09507	-0.62920
μ [Debye]			4.82753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55789701	Eh
Dispersion correction	-0.01332792	Eh
Final Single Point Energy	-1010.46010357	Eh
Nuclear Repulsion	1104.04313485	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF242_orca
B	0.658146	-1.062322	1.499209
F	-0.079496	-0.723092	0.337351
F	0.923581	0.160713	2.203131
F	-0.104256	-1.874601	2.318956
O	1.889476	-1.665667	1.048958
H	2.402049	-2.032769	1.771086
H	-2.302808	1.427472	1.284257
H	-1.646603	-0.296405	-2.433410
O	-2.584556	1.573153	0.352131
H	-1.485424	1.989570	-0.551438
O	-2.465640	-1.094388	-0.824243
H	-1.630094	-1.186539	-0.337030
H	-2.872638	0.706968	0.029132
H	-2.913558	-1.939904	-0.768408
O	-1.036159	0.308099	-2.884988
H	-0.200136	-0.201514	-3.025295
O	1.561682	1.965506	-0.140386
H	2.071113	1.235658	-0.542415
H	1.422213	1.671689	0.767702
O	-1.712355	1.016165	2.870259
H	-2.026640	0.153262	3.151718
H	-0.757421	0.890729	2.785547
O	1.252659	-1.021255	-3.176604
H	1.739792	-0.784850	-3.967283
H	1.850952	-0.848321	-2.424150
O	-0.744095	2.166245	-1.255296
H	0.171844	2.102554	-0.815687
H	-0.833803	1.415503	-1.984389
O	2.845620	-0.363556	-1.019041
H	2.563221	-0.923220	-0.245327
H	3.803882	-0.391694	-1.050210

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	1.383127
B1	F2	1.417430
B1	O5	1.443234
B1	F3	1.435889
O5	H6	0.958626
H7	O9	0.984614
H8	O15	0.970562
O9	H13	0.968295
H10	O26	1.037400
O11	H14	0.958460
O11	H12	0.971599
O15	H16	0.989104
O17	H18	0.976640
O17	H19	0.964574
O20	H22	0.966855
O20	H21	0.960519
O23	H24	0.958311
O23	H25	0.976754
O26	H28	1.050351
O26	H27	1.017967
O29	H31	0.959182
O29	H30	0.995794

Total SCF energy

	Value	Units
Total Energy	-1010.55797489	Eh
Nuclear Repulsion	1104.19220031	Eh
Electronic Energy	-2114.75017520	Eh
One Electron Energy	-3601.54575234	Eh
Two Electron Energy	1486.79557714	Eh
Potential Energy	-2014.97755498	Eh
Kinetic Energy	1004.41958009	Eh
Virial Ratio	2.00611139

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07335	3.36790	1.29455
y	6.41287	-7.65113	-1.23826
z	-14.70108	14.07592	-0.62515
μ [Debye]			4.82270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55797489	Eh
Dispersion correction	-0.01333222	Eh
Final Single Point Energy	-1010.46012138	Eh
Nuclear Repulsion	1104.19220031	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF242_orca
B	0.655282	-1.063119	1.489944
F	-0.078753	-0.724667	0.328270
F	0.924098	0.159328	2.191677
F	-0.113765	-1.870242	2.311085
O	1.884573	-1.672957	1.044178
H	2.395139	-2.040131	1.767927
H	-2.299930	1.424874	1.284993
H	-1.644384	-0.300194	-2.429827
O	-2.585150	1.567554	0.353283
H	-1.489202	1.985343	-0.551699
O	-2.468327	-1.094719	-0.821620
H	-1.630471	-1.188425	-0.338383
H	-2.873930	0.700396	0.033051
H	-2.915260	-1.941274	-0.766769
O	-1.034247	0.303793	-2.882541
H	-0.198091	-0.205294	-3.022924
O	1.560455	1.969171	-0.139141
H	2.070858	1.240664	-0.542055
H	1.422165	1.671918	0.768389
O	-1.702999	1.027240	2.868884
H	-2.034916	0.179257	3.172422
H	-0.751590	0.879680	2.777883
O	1.257737	-1.020388	-3.177000
H	1.743706	-0.775101	-3.965088
H	1.854196	-0.848017	-2.423453
O	-0.745879	2.163862	-1.253525
H	0.169157	2.103377	-0.811637
H	-0.832211	1.412746	-1.981881
O	2.848844	-0.361442	-1.017842
H	2.566249	-0.922317	-0.245995
H	3.807154	-0.387736	-1.046768

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	1.384613
B1	F2	1.415219
B1	O5	1.442833
B1	F3	1.434945
O5	H6	0.958805
H7	O9	0.984780
H8	O15	0.970576
O9	H13	0.968455
H10	O26	1.037766
O11	H14	0.958860
O11	H12	0.971752
O15	H16	0.988956
O17	H18	0.976511
O17	H19	0.964932
O20	H22	0.967075
O20	H21	0.959885
O23	H24	0.957817
O23	H25	0.976375
O26	H28	1.049824
O26	H27	1.017946
O29	H31	0.959107
O29	H30	0.995082

Total SCF energy

	Value	Units
Total Energy	-1010.55815034	Eh
Nuclear Repulsion	1104.70743444	Eh
Electronic Energy	-2115.26558478	Eh
One Electron Energy	-3602.57902016	Eh
Two Electron Energy	1487.31343538	Eh
Potential Energy	-2014.98400533	Eh
Kinetic Energy	1004.42585499	Eh
Virial Ratio	2.00610527

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.05790	3.34545	1.28756
y	6.41452	-7.64936	-1.23483
z	-14.60412	14.00481	-0.59930
μ [Debye]			4.78356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55815034	Eh
Dispersion correction	-0.01334078	Eh
Final Single Point Energy	-1010.46014487	Eh
Nuclear Repulsion	1104.70743444	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF242_orca
B	0.651807	-1.067408	1.481997
F	-0.077041	-0.726623	0.318409
F	0.920028	0.153892	2.186442
F	-0.121574	-1.874435	2.300016
O	1.881829	-1.678318	1.040816
H	2.389293	-2.046553	1.766008
H	-2.299157	1.425215	1.285848
H	-1.643742	-0.304284	-2.428622
O	-2.586330	1.564319	0.354015
H	-1.489074	1.980117	-0.547696
O	-2.470104	-1.097604	-0.821546
H	-1.634001	-1.189345	-0.334900
H	-2.871918	0.695360	0.035610
H	-2.917620	-1.943435	-0.763671
O	-1.032774	0.299518	-2.880398
H	-0.196053	-0.208949	-3.019335
O	1.558979	1.973789	-0.138642
H	2.070598	1.246242	-0.541411
H	1.420303	1.675196	0.768280
O	-1.693977	1.038642	2.866930
H	-2.038938	0.202809	3.191691
H	-0.745441	0.874895	2.770801
O	1.263293	-1.019280	-3.176857
H	1.747316	-0.765904	-3.964011
H	1.859112	-0.846367	-2.422909
O	-0.748559	2.162123	-1.252195
H	0.168519	2.103812	-0.814289
H	-0.835349	1.411988	-1.980910
O	2.852597	-0.357659	-1.015166
H	2.567493	-0.923493	-0.248230
H	3.810954	-0.385098	-1.042239

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	1.385123
B1	F2	1.414670
B1	O5	1.442500
B1	F3	1.435186
O5	H6	0.958655
H7	O9	0.984952
H8	O15	0.970546
O9	H13	0.968521
H10	O26	1.038175
O11	H14	0.958671
O11	H12	0.971756
O15	H16	0.988911
O17	H18	0.976372
O17	H19	0.964830
O20	H22	0.967354
O20	H21	0.960773
O23	H24	0.958170
O23	H25	0.976390
O26	H28	1.049410
O26	H27	1.017936
O29	H31	0.959132
O29	H30	0.994808

Total SCF energy

	Value	Units
Total Energy	-1010.55818071	Eh
Nuclear Repulsion	1104.85965749	Eh
Electronic Energy	-2115.41783820	Eh
One Electron Energy	-3602.89048642	Eh
Two Electron Energy	1487.47264822	Eh
Potential Energy	-2014.98212969	Eh
Kinetic Energy	1004.42394898	Eh
Virial Ratio	2.00610721

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.03829	3.31822	1.27993
y	6.45191	-7.67940	-1.22749
z	-14.51380	13.94189	-0.57191
μ [Debye]			4.73623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55818071	Eh
Dispersion correction	-0.01334163	Eh
Final Single Point Energy	-1010.46014966	Eh
Nuclear Repulsion	1104.85965749	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF242_orca
B	0.649553	-1.071556	1.479012
F	-0.075865	-0.728011	0.313437
F	0.915305	0.148817	2.187467
F	-0.125177	-1.880778	2.293072
O	1.881074	-1.680503	1.039699
H	2.386396	-2.050323	1.765402
H	-2.297239	1.426588	1.286174
H	-1.643852	-0.307061	-2.428315
O	-2.586306	1.563721	0.354536
H	-1.492317	1.980979	-0.548947
O	-2.472175	-1.099001	-0.819383
H	-1.634150	-1.191779	-0.336320
H	-2.870356	0.693849	0.037190
H	-2.919942	-1.944434	-0.760877
O	-1.032821	0.296942	-2.879656
H	-0.195673	-0.210932	-3.018068
O	1.558293	1.975750	-0.139561
H	2.070531	1.248240	-0.541433
H	1.419659	1.678511	0.767589
O	-1.689298	1.044956	2.866556
H	-2.038162	0.214368	3.199880
H	-0.742263	0.875051	2.766624
O	1.266341	-1.018137	-3.177099
H	1.749170	-0.760700	-3.964001
H	1.862038	-0.844783	-2.423026
O	-0.750091	2.161333	-1.252600
H	0.166188	2.104194	-0.813050
H	-0.834963	1.409684	-1.979640
O	2.854592	-0.356147	-1.013685
H	2.568966	-0.921965	-0.247041
H	3.812996	-0.383720	-1.040098

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	1.384825
B1	F2	1.415210
B1	O5	1.442379
B1	F3	1.435912
O5	H6	0.958521
H7	O9	0.985045
H8	O15	0.970509
O9	H13	0.968540
H10	O26	1.038535
O11	H14	0.958475
O11	H12	0.971722
O15	H16	0.988894
O17	H18	0.976299
O17	H19	0.964620
O20	H22	0.967331
O20	H21	0.960566
O23	H24	0.958443
O23	H25	0.976490
O26	H28	1.049174
O26	H27	1.017859
O29	H31	0.959164
O29	H30	0.994724

Total SCF energy

	Value	Units
Total Energy	-1010.55812316	Eh
Nuclear Repulsion	1104.75137494	Eh
Electronic Energy	-2115.30949809	Eh
One Electron Energy	-3602.67722637	Eh
Two Electron Energy	1487.36772827	Eh
Potential Energy	-2014.98067553	Eh
Kinetic Energy	1004.42255237	Eh
Virial Ratio	2.00610856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02070	3.29997	1.27927
y	6.49260	-7.71232	-1.21971
z	-14.47857	13.91578	-0.56279
μ [Debye]			4.71499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55812316	Eh
Dispersion correction	-0.01333782	Eh
Final Single Point Energy	-1010.46015341	Eh
Nuclear Repulsion	1104.75137494	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF242_orca
B	0.648558	-1.076478	1.480070
F	-0.075150	-0.730647	0.312204
F	0.909386	0.144159	2.192483
F	-0.124830	-1.888947	2.290058
O	1.882463	-1.680420	1.040294
H	2.386452	-2.052446	1.765728
H	-2.298078	1.429253	1.286543
H	-1.644660	-0.309727	-2.430225
O	-2.585535	1.565520	0.354345
H	-1.493630	1.982562	-0.549790
O	-2.473827	-1.099883	-0.816766
H	-1.633700	-1.195535	-0.338106
H	-2.870092	0.695641	0.037452
H	-2.924139	-1.943808	-0.757075
O	-1.033974	0.295364	-2.880394
H	-0.196003	-0.211133	-3.018371
O	1.556923	1.974645	-0.139821
H	2.070983	1.247493	-0.540091
H	1.417757	1.680283	0.767945
O	-1.685649	1.048604	2.865191
H	-2.033083	0.219016	3.198496
H	-0.738835	0.878703	2.766517
O	1.268469	-1.014820	-3.177695
H	1.750845	-0.757579	-3.964873
H	1.864634	-0.841884	-2.423812
O	-0.751493	2.161151	-1.254560
H	0.164805	2.103379	-0.815715
H	-0.837070	1.408850	-1.980674
O	2.855301	-0.355183	-1.012175
H	2.569901	-0.919843	-0.244456
H	3.813715	-0.383145	-1.038894

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	1.383588
B1	F2	1.416779
B1	O5	1.442453
B1	F3	1.437191
O5	H6	0.958469
H7	O9	0.984984
H8	O15	0.970425
O9	H13	0.968547
H10	O26	1.038924
O11	H14	0.958412
O11	H12	0.971637
O15	H16	0.988824
O17	H18	0.976332
O17	H19	0.964394
O20	H22	0.966985
O20	H21	0.959176
O23	H24	0.958389
O23	H25	0.976555
O26	H28	1.049058
O26	H27	1.017607
O29	H31	0.959194
O29	H30	0.994830

Total SCF energy

	Value	Units
Total Energy	-1010.55802066	Eh
Nuclear Repulsion	1104.50408542	Eh
Electronic Energy	-2115.06210608	Eh
One Electron Energy	-3602.19307124	Eh
Two Electron Energy	1487.13096516	Eh
Potential Energy	-2014.98052734	Eh
Kinetic Energy	1004.42250668	Eh
Virial Ratio	2.00610850

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.00980	3.28889	1.27909
y	6.53798	-7.75378	-1.21580
z	-14.48252	13.91960	-0.56292
μ [Debye]			4.70823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55802066	Eh
Dispersion correction	-0.01332972	Eh
Final Single Point Energy	-1010.46015351	Eh
Nuclear Repulsion	1104.50408542	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF242_orca
B	0.648660	-1.077954	1.479857
F	-0.075183	-0.732642	0.311918
F	0.909466	0.142979	2.191893
F	-0.124588	-1.889724	2.290298
O	1.882809	-1.681420	1.040156
H	2.386592	-2.054142	1.765491
H	-2.295483	1.430579	1.285482
H	-1.644588	-0.310586	-2.431110
O	-2.585706	1.565519	0.353869
H	-1.495658	1.982406	-0.551410
O	-2.474451	-1.100433	-0.816790
H	-1.635235	-1.195747	-0.336451
H	-2.869297	0.694773	0.038387
H	-2.926172	-1.943594	-0.755111
O	-1.034134	0.294628	-2.881287
H	-0.195891	-0.211359	-3.019139
O	1.555854	1.973908	-0.139147
H	2.069855	1.246811	-0.539599
H	1.416053	1.679079	0.768436
O	-1.682702	1.051555	2.863561
H	-2.034908	0.225404	3.203052
H	-0.736634	0.875076	2.762756
O	1.270077	-1.012614	-3.178375
H	1.752744	-0.753532	-3.964664
H	1.865207	-0.840227	-2.423642
O	-0.752379	2.160604	-1.255402
H	0.162976	2.103117	-0.814860
H	-0.836727	1.407719	-1.980890
O	2.855833	-0.354291	-1.011264
H	2.569794	-0.920460	-0.244875
H	3.814248	-0.382288	-1.037308

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	1.383365
B1	F2	1.416782
B1	O5	1.442440
B1	F3	1.437252
O5	H6	0.958556
H7	O9	0.985059
H8	O15	0.970359
O9	H13	0.968582
H10	O26	1.039145
O11	H14	0.958528
O11	H12	0.971645
O15	H16	0.988776
O17	H18	0.976334
O17	H19	0.964456
O20	H22	0.967652
O20	H21	0.960119
O23	H24	0.958301
O23	H25	0.976483
O26	H28	1.048944
O26	H27	1.017476
O29	H31	0.959177
O29	H30	0.994846

Total SCF energy

	Value	Units
Total Energy	-1010.55805570	Eh
Nuclear Repulsion	1104.48148809	Eh
Electronic Energy	-2115.03954379	Eh
One Electron Energy	-3602.14671792	Eh
Two Electron Energy	1487.10717413	Eh
Potential Energy	-2014.97917984	Eh
Kinetic Energy	1004.42112414	Eh
Virial Ratio	2.00610992

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01544	3.28916	1.27371
y	6.54840	-7.76610	-1.21770
z	-14.47459	13.91867	-0.55592
μ [Debye]			4.69661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5580557	Eh
Dispersion correction	-0.01332961	Eh
Final Single Point Energy	-1010.4601593	Eh
Nuclear Repulsion	1104.48148809	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF242_orca
B	0.649028	-1.079198	1.480631
F	-0.075861	-0.734685	0.313513
F	0.909674	0.141783	2.192296
F	-0.123296	-1.891029	2.291817
O	1.883417	-1.681911	1.040696
H	2.387321	-2.055651	1.765482
H	-2.294001	1.431379	1.284437
H	-1.644158	-0.311799	-2.431752
O	-2.585809	1.566024	0.353179
H	-1.495433	1.980677	-0.551393
O	-2.475905	-1.099509	-0.814961
H	-1.635677	-1.196096	-0.336544
H	-2.869134	0.694955	0.038364
H	-2.928353	-1.942247	-0.752742
O	-1.034521	0.293820	-2.882406
H	-0.195616	-0.211063	-3.020315
O	1.554303	1.972268	-0.138249
H	2.069024	1.245339	-0.538168
H	1.413752	1.677056	0.769144
O	-1.680069	1.053578	2.861735
H	-2.035491	0.229968	3.204984
H	-0.734799	0.872536	2.758940
O	1.271451	-1.010247	-3.179343
H	1.754454	-0.748805	-3.964694
H	1.865451	-0.838428	-2.423710
O	-0.753248	2.159997	-1.256532
H	0.162446	2.101986	-0.817090
H	-0.838683	1.407942	-1.982659
O	2.855677	-0.354333	-1.010623
H	2.570334	-0.920371	-0.243973
H	3.814146	-0.380796	-1.036232

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	1.383321
B1	F2	1.416445
B1	O5	1.442401
B1	F3	1.437080
O5	H6	0.958601
H7	O9	0.985151
H8	O15	0.970320
O9	H13	0.968578
H10	O26	1.039334
O11	H14	0.958534
O11	H12	0.971697
O15	H16	0.988781
O17	H18	0.976370
O17	H19	0.964503
O20	H22	0.967925
O20	H21	0.960457
O23	H24	0.958342
O23	H25	0.976391
O26	H28	1.048879
O26	H27	1.017335
O29	H31	0.959176
O29	H30	0.994772

Total SCF energy

	Value	Units
Total Energy	-1010.55809249	Eh
Nuclear Repulsion	1104.46834046	Eh
Electronic Energy	-2115.02643294	Eh
One Electron Energy	-3602.11560226	Eh
Two Electron Energy	1487.08916932	Eh
Potential Energy	-2014.97948763	Eh
Kinetic Energy	1004.42139514	Eh
Virial Ratio	2.00610968

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01885	3.29147	1.27261
y	6.56047	-7.77842	-1.21796
z	-14.48333	13.92616	-0.55717
μ [Debye]			4.69607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55809249	Eh
Dispersion correction	-0.01332994	Eh
Final Single Point Energy	-1010.46016281	Eh
Nuclear Repulsion	1104.46834046	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF242_orca
B	0.649028	-1.079198	1.480631
F	-0.075861	-0.734685	0.313513
F	0.909674	0.141783	2.192296
F	-0.123296	-1.891029	2.291817
O	1.883417	-1.681911	1.040696
H	2.387321	-2.055651	1.765482
H	-2.294001	1.431379	1.284437
H	-1.644158	-0.311799	-2.431752
O	-2.585809	1.566024	0.353179
H	-1.495433	1.980677	-0.551393
O	-2.475905	-1.099509	-0.814961
H	-1.635677	-1.196096	-0.336544
H	-2.869134	0.694955	0.038364
H	-2.928353	-1.942247	-0.752742
O	-1.034521	0.293820	-2.882406
H	-0.195616	-0.211063	-3.020315
O	1.554303	1.972268	-0.138249
H	2.069024	1.245339	-0.538168
H	1.413752	1.677056	0.769144
O	-1.680069	1.053578	2.861735
H	-2.035491	0.229968	3.204984
H	-0.734799	0.872536	2.758940
O	1.271451	-1.010247	-3.179343
H	1.754454	-0.748805	-3.964694
H	1.865451	-0.838428	-2.423710
O	-0.753248	2.159997	-1.256532
H	0.162446	2.101986	-0.817090
H	-0.838683	1.407942	-1.982659
O	2.855677	-0.354333	-1.010623
H	2.570334	-0.920371	-0.243973
H	3.814146	-0.380796	-1.036232

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	1.383321
B1	F2	1.416445
B1	O5	1.442401
B1	F3	1.437080
O5	H6	0.958601
H7	O9	0.985151
H8	O15	0.970320
O9	H13	0.968578
H10	O26	1.039334
O11	H14	0.958534
O11	H12	0.971697
O15	H16	0.988781
O17	H18	0.976370
O17	H19	0.964503
O20	H22	0.967925
O20	H21	0.960457
O23	H24	0.958342
O23	H25	0.976391
O26	H28	1.048879
O26	H27	1.017335
O29	H31	0.959176
O29	H30	0.994772

Total SCF energy

	Value	Units
Total Energy	-1010.55808687	Eh
Nuclear Repulsion	1104.46834046	Eh
Electronic Energy	-2115.02642733	Eh
One Electron Energy	-3602.11542404	Eh
Two Electron Energy	1487.08899671	Eh
Potential Energy	-2014.97915553	Eh
Kinetic Energy	1004.42106866	Eh
Virial Ratio	2.00611001

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01885	3.29144	1.27259
y	6.56047	-7.77838	-1.21792
z	-14.48333	13.92618	-0.55715
μ [Debye]			4.69595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55808687	Eh
Dispersion correction	-0.01332994	Eh
Final Single Point Energy	-1010.4601572	Eh
Nuclear Repulsion	1104.46834046	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF242_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497702
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges