/9H2O/7H2O-OH-H3O-BF3/gas CONF158

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF158_orca
B	0.295398	-1.939370	0.111730
F	1.234986	-2.929438	0.317724
F	0.088737	-1.268468	1.368752
F	0.814774	-0.957131	-0.788139
O	-0.943796	-2.418378	-0.427610
H	-1.177113	-3.282666	-0.086268
H	-0.373189	1.774632	1.618165
H	3.155220	-1.659910	2.221755
O	-1.129437	1.212364	1.884791
H	-2.107418	1.345947	0.769560
O	-2.809095	-0.730220	-1.308977
H	-2.206956	-1.406678	-0.914546
H	-0.785610	0.306907	1.867242
H	-2.419140	-0.553506	-2.173168
O	2.723504	-0.844893	2.488171
H	1.783869	-1.041306	2.391635
O	-0.878544	2.621865	-1.513839
H	-0.613167	1.926287	-2.142448
H	-0.145930	2.719096	-0.874931
O	0.896949	2.626971	0.645638
H	1.678235	2.004251	0.560484
H	1.243305	3.457070	0.979986
O	-0.435222	0.236145	-2.893093
H	-0.008981	0.047153	-3.730953
H	0.036470	-0.283230	-2.220067
O	-2.637040	1.474854	-0.111500
H	-2.000428	2.015699	-0.721550
H	-2.769019	0.551149	-0.562729
O	2.851607	0.927058	0.403855
H	2.533037	0.313489	-0.265697
H	2.918669	0.372327	1.210672

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	1.439765
B1	F4	1.429793
B1	F2	1.380396
B1	O5	1.433854
O5	H6	0.958094
H7	O9	0.979360
H8	O15	0.960005
O9	H13	0.968699
H10	O26	1.036042
O11	H12	0.987797
O11	H14	0.964427
O15	H16	0.964786
O17	H19	0.976924
O17	H18	0.974373
O20	H21	1.002716
O20	H22	0.959591
O23	H25	0.972218
O23	H24	0.958858
O26	H28	1.036464
O26	H27	1.034383
O29	H30	0.962421
O29	H31	0.981416

Total SCF energy

	Value	Units
Total Energy	-1010.56303614	Eh
Nuclear Repulsion	1101.11763154	Eh
Electronic Energy	-2111.68066768	Eh
One Electron Energy	-3594.62445281	Eh
Two Electron Energy	1482.94378513	Eh
Potential Energy	-2014.97553621	Eh
Kinetic Energy	1004.41250007	Eh
Virial Ratio	2.00612352

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.70016	4.22596	0.52580
y	16.06613	-15.95625	0.10988
z	-3.04183	2.15558	-0.88625
μ [Debye]			2.63415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56303614	Eh
Dispersion correction	-0.01340758	Eh
Final Single Point Energy	-1010.46314586	Eh
Nuclear Repulsion	1101.11763154	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF158_orca
B	0.295928	-1.938365	0.110497
F	1.236344	-2.927937	0.314426
F	0.089011	-1.266263	1.365944
F	0.815664	-0.956591	-0.789601
O	-0.943811	-2.417684	-0.426580
H	-1.175774	-3.283260	-0.086112
H	-0.374135	1.775791	1.618522
H	3.158861	-1.659109	2.226081
O	-1.130141	1.213308	1.885446
H	-2.108280	1.346155	0.769362
O	-2.810060	-0.730220	-1.309494
H	-2.207378	-1.405595	-0.913808
H	-0.785719	0.308271	1.868237
H	-2.419618	-0.553448	-2.174163
O	2.724106	-0.845030	2.491880
H	1.784849	-1.042356	2.391194
O	-0.878988	2.620694	-1.514790
H	-0.611856	1.924241	-2.142111
H	-0.146713	2.720553	-0.875930
O	0.897510	2.626260	0.643806
H	1.678118	2.001990	0.568437
H	1.242188	3.456780	0.978613
O	-0.437714	0.234749	-2.892920
H	-0.012438	0.046891	-3.731377
H	0.037699	-0.282049	-2.221333
O	-2.636932	1.475209	-0.111965
H	-2.000089	2.016426	-0.721571
H	-2.769068	0.551588	-0.563863
O	2.850054	0.925614	0.404366
H	2.531543	0.313102	-0.265795
H	2.921509	0.368347	1.209253

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	1.438987
B1	F4	1.429749
B1	F2	1.380298
B1	O5	1.433580
O5	H6	0.958617
H7	O9	0.979378
H8	O15	0.960409
O9	H13	0.968512
H10	O26	1.035792
O11	H12	0.987889
O11	H14	0.965063
O15	H16	0.965028
O17	H19	0.976904
O17	H18	0.974648
O20	H21	1.002368
O20	H22	0.959511
O23	H25	0.971662
O23	H24	0.958729
O26	H28	1.036700
O26	H27	1.034458
O29	H30	0.962152
O29	H31	0.981578

Total SCF energy

	Value	Units
Total Energy	-1010.56304965	Eh
Nuclear Repulsion	1101.15940698	Eh
Electronic Energy	-2111.72245664	Eh
One Electron Energy	-3594.71647599	Eh
Two Electron Energy	1482.99401935	Eh
Potential Energy	-2014.97669938	Eh
Kinetic Energy	1004.41364973	Eh
Virial Ratio	2.00612238

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.69989	4.23168	0.53180
y	16.05662	-15.94559	0.11102
z	-3.02110	2.13804	-0.88306
μ [Debye]			2.63531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56304965	Eh
Dispersion correction	-0.01340688	Eh
Final Single Point Energy	-1010.46314875	Eh
Nuclear Repulsion	1101.15940698	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF158_orca
B	0.297616	-1.935709	0.107445
F	1.239367	-2.924506	0.308217
F	0.091768	-1.260707	1.359846
F	0.817753	-0.955799	-0.794607
O	-0.943516	-2.415837	-0.424708
H	-1.172208	-3.283826	-0.086423
H	-0.376747	1.777380	1.621155
H	3.166448	-1.659938	2.236312
O	-1.132626	1.214819	1.887909
H	-2.110186	1.347717	0.768866
O	-2.812358	-0.730162	-1.309975
H	-2.209121	-1.404465	-0.913093
H	-0.787517	0.310365	1.870196
H	-2.421251	-0.553116	-2.175176
O	2.726631	-0.846872	2.498462
H	1.788071	-1.045946	2.391744
O	-0.878517	2.619579	-1.514695
H	-0.612191	1.922467	-2.142307
H	-0.145687	2.718435	-0.876414
O	0.897837	2.623943	0.646353
H	1.679062	2.002350	0.561998
H	1.243139	3.455758	0.976880
O	-0.440849	0.235294	-2.893526
H	-0.018693	0.045785	-3.732999
H	0.035581	-0.282090	-2.224084
O	-2.636547	1.475876	-0.113278
H	-1.998823	2.016416	-0.723053
H	-2.769039	0.551749	-0.564980
O	2.848384	0.922826	0.407911
H	2.528740	0.310972	-0.261918
H	2.920143	0.365300	1.212617

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	1.437536
B1	F4	1.429848
B1	F2	1.380190
B1	O5	1.433220
O5	H6	0.959240
H7	O9	0.979278
H8	O15	0.960853
O9	H13	0.968221
H10	O26	1.035209
O11	H12	0.987975
O11	H14	0.965859
O15	H16	0.965357
O17	H19	0.976839
O17	H18	0.975085
O20	H21	1.001901
O20	H22	0.959374
O23	H25	0.970991
O23	H24	0.958564
O26	H28	1.037111
O26	H27	1.034747
O29	H30	0.961878
O29	H31	0.981599

Total SCF energy

	Value	Units
Total Energy	-1010.56303481	Eh
Nuclear Repulsion	1101.16032469	Eh
Electronic Energy	-2111.72335950	Eh
One Electron Energy	-3594.72680322	Eh
Two Electron Energy	1483.00344372	Eh
Potential Energy	-2014.97837153	Eh
Kinetic Energy	1004.41533672	Eh
Virial Ratio	2.00612067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.71663	4.24830	0.53167
y	16.02822	-15.92106	0.10716
z	-2.99011	2.09815	-0.89196
μ [Debye]			2.65340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56303481	Eh
Dispersion correction	-0.01340435	Eh
Final Single Point Energy	-1010.46313159	Eh
Nuclear Repulsion	1101.16032469	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF158_orca
B	0.298838	-1.933958	0.105784
F	1.240511	-2.922843	0.306875
F	0.094620	-1.257437	1.357220
F	0.818857	-0.955529	-0.798371
O	-0.942923	-2.414550	-0.424715
H	-1.169941	-3.283241	-0.087728
H	-0.377164	1.778138	1.621841
H	3.169449	-1.660963	2.241530
O	-1.133505	1.216458	1.889008
H	-2.111011	1.348394	0.768512
O	-2.813192	-0.729928	-1.309724
H	-2.210263	-1.404595	-0.913201
H	-0.788878	0.311811	1.871376
H	-2.422105	-0.552994	-2.174713
O	2.728282	-0.847600	2.499742
H	1.790131	-1.048114	2.393415
O	-0.878165	2.618976	-1.515133
H	-0.613516	1.921805	-2.143376
H	-0.144790	2.715936	-0.877227
O	0.898198	2.624182	0.645482
H	1.678461	2.000525	0.565631
H	1.243721	3.455665	0.976598
O	-0.442700	0.235834	-2.894726
H	-0.021536	0.045643	-3.734609
H	0.033275	-0.282753	-2.225563
O	-2.636443	1.476166	-0.113900
H	-1.997952	2.016015	-0.723913
H	-2.769381	0.551772	-0.565037
O	2.848108	0.921114	0.408513
H	2.526276	0.308306	-0.259585
H	2.919395	0.365811	1.214679

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	1.437177
B1	F4	1.430119
B1	F2	1.380246
B1	O5	1.433307
O5	H6	0.959021
H7	O9	0.979242
H8	O15	0.960657
O9	H13	0.968228
H10	O26	1.034918
O11	H12	0.987891
O11	H14	0.965640
O15	H16	0.965214
O17	H19	0.976813
O17	H18	0.975077
O20	H21	1.002065
O20	H22	0.959369
O23	H25	0.971218
O23	H24	0.958622
O26	H28	1.037160
O26	H27	1.034999
O29	H30	0.962011
O29	H31	0.981502

Total SCF energy

	Value	Units
Total Energy	-1010.56303977	Eh
Nuclear Repulsion	1101.13434555	Eh
Electronic Energy	-2111.69738532	Eh
One Electron Energy	-3594.67519012	Eh
Two Electron Energy	1482.97780480	Eh
Potential Energy	-2014.97821075	Eh
Kinetic Energy	1004.41517098	Eh
Virial Ratio	2.00612084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.73290	4.25946	0.52656
y	16.00691	-15.90824	0.09868
z	-2.96393	2.08083	-0.88310
μ [Debye]			2.62540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56303977	Eh
Dispersion correction	-0.01340346	Eh
Final Single Point Energy	-1010.46313015	Eh
Nuclear Repulsion	1101.13434555	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF158_orca
B	0.304427	-1.926547	0.097381
F	1.244671	-2.916436	0.302282
F	0.107210	-1.242404	1.344619
F	0.823501	-0.954936	-0.816812
O	-0.939938	-2.408951	-0.426765
H	-1.159397	-3.280828	-0.095750
H	-0.381792	1.783385	1.626783
H	3.183513	-1.660642	2.264477
O	-1.138876	1.223334	1.894714
H	-2.116068	1.352022	0.767669
O	-2.816404	-0.728716	-1.308095
H	-2.214043	-1.403718	-0.912309
H	-0.794151	0.318718	1.877160
H	-2.425612	-0.552753	-2.172297
O	2.733121	-0.849587	2.511302
H	1.798064	-1.058283	2.399384
O	-0.876364	2.613779	-1.517634
H	-0.614262	1.916094	-2.146214
H	-0.142351	2.708948	-0.879920
O	0.898111	2.622586	0.644501
H	1.675678	1.993183	0.575229
H	1.245814	3.454322	0.973009
O	-0.455732	0.233375	-2.900297
H	-0.037710	0.046972	-3.742939
H	0.028702	-0.282375	-2.233270
O	-2.636791	1.477927	-0.116311
H	-1.994178	2.015576	-0.725975
H	-2.771113	0.552551	-0.565221
O	2.845465	0.912684	0.413955
H	2.518620	0.297016	-0.250013
H	2.922520	0.361722	1.222105

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	1.436158
B1	F4	1.431508
B1	F2	1.380552
B1	O5	1.433836
O5	H6	0.958072
H7	O9	0.979092
H8	O15	0.959993
O9	H13	0.968232
H10	O26	1.033647
O11	H12	0.987478
O11	H14	0.964638
O15	H16	0.964578
O17	H19	0.976991
O17	H18	0.974974
O20	H21	1.002775
O20	H22	0.959479
O23	H25	0.972419
O23	H24	0.958923
O26	H28	1.037248
O26	H27	1.036199
O29	H30	0.962667
O29	H31	0.981123

Total SCF energy

	Value	Units
Total Energy	-1010.56302462	Eh
Nuclear Repulsion	1100.99927550	Eh
Electronic Energy	-2111.56230012	Eh
One Electron Energy	-3594.41867701	Eh
Two Electron Energy	1482.85637689	Eh
Potential Energy	-2014.97711860	Eh
Kinetic Energy	1004.41409398	Eh
Virial Ratio	2.00612191

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.78091	4.31037	0.52947
y	15.93335	-15.85029	0.08306
z	-2.86027	1.99505	-0.86522
μ [Debye]			2.58695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56302462	Eh
Dispersion correction	-0.01339762	Eh
Final Single Point Energy	-1010.46308512	Eh
Nuclear Repulsion	1100.9992755	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF158_orca
B	0.307767	-1.923186	0.091884
F	1.246855	-2.913741	0.298905
F	0.113125	-1.234381	1.336596
F	0.827038	-0.954899	-0.826646
O	-0.937862	-2.406122	-0.428915
H	-1.153788	-3.280024	-0.100479
H	-0.385008	1.786753	1.629606
H	3.190066	-1.660375	2.275957
O	-1.141976	1.226663	1.897592
H	-2.118781	1.354701	0.767410
O	-2.818650	-0.728510	-1.306158
H	-2.214864	-1.402115	-0.910320
H	-0.796376	0.322537	1.880180
H	-2.428598	-0.552814	-2.170989
O	2.735754	-0.850482	2.519470
H	1.801798	-1.061057	2.401203
O	-0.875274	2.611441	-1.517504
H	-0.615351	1.913745	-2.147167
H	-0.140505	2.705361	-0.880433
O	0.898197	2.620276	0.644452
H	1.675011	1.989972	0.577132
H	1.246973	3.452467	0.970678
O	-0.459908	0.233080	-2.902517
H	-0.045266	0.046429	-3.746756
H	0.025087	-0.284771	-2.237574
O	-2.637429	1.479359	-0.117304
H	-1.993007	2.015187	-0.727392
H	-2.772530	0.553281	-0.564806
O	2.844004	0.908422	0.417403
H	2.515628	0.291968	-0.244988
H	2.922485	0.358836	1.226263

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	1.435843
B1	F4	1.432103
B1	F2	1.380559
B1	O5	1.433893
O5	H6	0.958227
H7	O9	0.979039
H8	O15	0.960013
O9	H13	0.968084
H10	O26	1.033080
O11	H12	0.987415
O11	H14	0.964854
O15	H16	0.964678
O17	H19	0.977019
O17	H18	0.975098
O20	H21	1.002624
O20	H22	0.959484
O23	H25	0.972388
O23	H24	0.958909
O26	H28	1.037367
O26	H27	1.036629
O29	H30	0.962605
O29	H31	0.981050

Total SCF energy

	Value	Units
Total Energy	-1010.56299190	Eh
Nuclear Repulsion	1100.91819426	Eh
Electronic Energy	-2111.48118616	Eh
One Electron Energy	-3594.26196583	Eh
Two Electron Energy	1482.78077966	Eh
Potential Energy	-2014.97655063	Eh
Kinetic Energy	1004.41355873	Eh
Virial Ratio	2.00612241

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81213	4.33834	0.52621
y	15.89846	-15.82286	0.07560
z	-2.80586	1.94245	-0.86341
μ [Debye]			2.57724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5629919	Eh
Dispersion correction	-0.0133945	Eh
Final Single Point Energy	-1010.46305308	Eh
Nuclear Repulsion	1100.91819426	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF158_orca
B	0.317737	-1.914947	0.076125
F	1.252432	-2.908055	0.289360
F	0.129001	-1.213037	1.314351
F	0.839407	-0.955441	-0.852042
O	-0.930829	-2.397941	-0.437317
H	-1.138621	-3.276932	-0.115476
H	-0.393429	1.795098	1.636671
H	3.202360	-1.660046	2.304992
O	-1.150453	1.235761	1.905549
H	-2.126503	1.362376	0.768358
O	-2.824139	-0.727462	-1.299172
H	-2.215710	-1.398087	-0.905099
H	-0.803684	0.332590	1.887822
H	-2.438244	-0.552564	-2.166947
O	2.740585	-0.851761	2.540303
H	1.808873	-1.065950	2.409055
O	-0.872122	2.602945	-1.517148
H	-0.616160	1.904059	-2.147628
H	-0.136855	2.695533	-0.880237
O	0.897851	2.613269	0.645267
H	1.672971	1.982135	0.575925
H	1.251197	3.446488	0.963886
O	-0.474067	0.226248	-2.908240
H	-0.065936	0.045631	-3.756763
H	0.021767	-0.288760	-2.249196
O	-2.639932	1.484503	-0.118198
H	-1.990311	2.015836	-0.728468
H	-2.776248	0.556685	-0.562291
O	2.840784	0.898186	0.426901
H	2.510798	0.279999	-0.232708
H	2.922055	0.351606	1.237259

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	1.435793
B1	F4	1.433278
B1	F2	1.380358
B1	O5	1.433814
O5	H6	0.958845
H7	O9	0.978897
H8	O15	0.960173
O9	H13	0.967616
H10	O26	1.031749
O11	H12	0.987531
O11	H14	0.965680
O15	H16	0.964982
O17	H19	0.977162
O17	H18	0.975430
O20	H21	1.001973
O20	H22	0.959492
O23	H25	0.972329
O23	H24	0.958741
O26	H28	1.037616
O26	H27	1.037666
O29	H30	0.962356
O29	H31	0.980834

Total SCF energy

	Value	Units
Total Energy	-1010.56288608	Eh
Nuclear Repulsion	1100.75795606	Eh
Electronic Energy	-2111.32084215	Eh
One Electron Energy	-3593.95983674	Eh
Two Electron Energy	1482.63899460	Eh
Potential Energy	-2014.97346860	Eh
Kinetic Energy	1004.41058251	Eh
Virial Ratio	2.00612529

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.89898	4.42213	0.52316
y	15.82110	-15.75304	0.06806
z	-2.65969	1.79933	-0.86036
μ [Debye]			2.56525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56288608	Eh
Dispersion correction	-0.01338726	Eh
Final Single Point Energy	-1010.46294257	Eh
Nuclear Repulsion	1100.75795606	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF158_orca
B	0.318134	-1.915841	0.076294
F	1.252182	-2.909352	0.289391
F	0.127994	-1.214481	1.314943
F	0.841317	-0.956209	-0.850053
O	-0.930043	-2.397931	-0.438505
H	-1.138938	-3.276393	-0.116710
H	-0.392495	1.793847	1.636186
H	3.197435	-1.658795	2.302322
O	-1.150078	1.235173	1.904928
H	-2.126617	1.363456	0.769548
O	-2.824063	-0.727411	-1.297564
H	-2.214104	-1.397658	-0.904944
H	-0.804404	0.331552	1.886568
H	-2.440148	-0.552445	-2.165948
O	2.736995	-0.850094	2.538904
H	1.805290	-1.063674	2.408567
O	-0.872003	2.602961	-1.516098
H	-0.616312	1.904263	-2.146693
H	-0.136727	2.694581	-0.879002
O	0.897514	2.613167	0.645929
H	1.672784	1.981868	0.576135
H	1.251478	3.446796	0.962724
O	-0.470378	0.227119	-2.907453
H	-0.064301	0.043887	-3.756383
H	0.022221	-0.291254	-2.248999
O	-2.640700	1.485067	-0.117074
H	-1.991285	2.015690	-0.727828
H	-2.776227	0.556821	-0.560313
O	2.841988	0.899678	0.425980
H	2.514281	0.281975	-0.235320
H	2.923780	0.351607	1.235371

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	1.436075
B1	F4	1.432736
B1	F2	1.380188
B1	O5	1.433658
O5	H6	0.958585
H7	O9	0.978913
H8	O15	0.960194
O9	H13	0.967656
H10	O26	1.032070
O11	H12	0.987639
O11	H14	0.965450
O15	H16	0.964717
O17	H19	0.977198
O17	H18	0.975298
O20	H21	1.002224
O20	H22	0.959472
O23	H25	0.972073
O23	H24	0.958726
O26	H28	1.037530
O26	H27	1.037459
O29	H30	0.962427
O29	H31	0.980911

Total SCF energy

	Value	Units
Total Energy	-1010.56288876	Eh
Nuclear Repulsion	1100.81607294	Eh
Electronic Energy	-2111.37896170	Eh
One Electron Energy	-3594.07469681	Eh
Two Electron Energy	1482.69573511	Eh
Potential Energy	-2014.97575538	Eh
Kinetic Energy	1004.41286662	Eh
Virial Ratio	2.00612300

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.90458	4.42410	0.51952
y	15.82620	-15.76160	0.06460
z	-2.66967	1.80470	-0.86497
μ [Debye]			2.56992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56288876	Eh
Dispersion correction	-0.0133881	Eh
Final Single Point Energy	-1010.46295136	Eh
Nuclear Repulsion	1100.81607294	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF158_orca
B	0.319055	-1.916639	0.075824
F	1.252011	-2.910852	0.289466
F	0.126277	-1.215896	1.314663
F	0.844474	-0.957317	-0.848406
O	-0.928638	-2.397680	-0.440890
H	-1.138339	-3.276169	-0.120300
H	-0.391726	1.793180	1.635952
H	3.190373	-1.658206	2.300975
O	-1.149743	1.234900	1.904632
H	-2.126611	1.363192	0.771218
O	-2.823789	-0.727054	-1.294710
H	-2.211706	-1.396399	-0.903506
H	-0.804799	0.330953	1.885796
H	-2.442387	-0.552100	-2.163854
O	2.732354	-0.848009	2.537327
H	1.800319	-1.058957	2.405546
O	-0.871566	2.601343	-1.515073
H	-0.615543	1.902137	-2.144828
H	-0.136616	2.692617	-0.877453
O	0.897873	2.611756	0.645986
H	1.673783	1.980698	0.576549
H	1.251754	3.446185	0.960675
O	-0.469168	0.225169	-2.906997
H	-0.064171	0.042998	-3.756667
H	0.025758	-0.292341	-2.249662
O	-2.641849	1.486270	-0.114987
H	-1.992196	2.016063	-0.725846
H	-2.777798	0.558413	-0.558564
O	2.845448	0.901591	0.424781
H	2.519275	0.284171	-0.237727
H	2.922457	0.353957	1.235004

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	1.436289
B1	F4	1.431979
B1	F2	1.380040
B1	O5	1.433573
O5	H6	0.958382
H7	O9	0.979007
H8	O15	0.960241
O9	H13	0.967709
H10	O26	1.032462
O11	H12	0.987780
O11	H14	0.965136
O15	H16	0.964653
O17	H19	0.977262
O17	H18	0.975207
O20	H21	1.002543
O20	H22	0.959444
O23	H25	0.972038
O23	H24	0.958722
O26	H28	1.037382
O26	H27	1.037246
O29	H30	0.962556
O29	H31	0.980966

Total SCF energy

	Value	Units
Total Energy	-1010.56290756	Eh
Nuclear Repulsion	1100.90049342	Eh
Electronic Energy	-2111.46340098	Eh
One Electron Energy	-3594.23697339	Eh
Two Electron Energy	1482.77357241	Eh
Potential Energy	-2014.97800169	Eh
Kinetic Energy	1004.41509414	Eh
Virial Ratio	2.00612079

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91343	4.42879	0.51535
y	15.83876	-15.76987	0.06889
z	-2.67464	1.80602	-0.86862
μ [Debye]			2.57316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56290756	Eh
Dispersion correction	-0.01339062	Eh
Final Single Point Energy	-1010.46295574	Eh
Nuclear Repulsion	1100.90049342	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF158_orca
B	0.319055	-1.916639	0.075824
F	1.252011	-2.910852	0.289466
F	0.126277	-1.215896	1.314663
F	0.844474	-0.957317	-0.848406
O	-0.928638	-2.397680	-0.440890
H	-1.138339	-3.276169	-0.120300
H	-0.391726	1.793180	1.635952
H	3.190373	-1.658206	2.300975
O	-1.149743	1.234900	1.904632
H	-2.126611	1.363192	0.771218
O	-2.823789	-0.727054	-1.294710
H	-2.211706	-1.396399	-0.903506
H	-0.804799	0.330953	1.885796
H	-2.442387	-0.552100	-2.163854
O	2.732354	-0.848009	2.537327
H	1.800319	-1.058957	2.405546
O	-0.871566	2.601343	-1.515073
H	-0.615543	1.902137	-2.144828
H	-0.136616	2.692617	-0.877453
O	0.897873	2.611756	0.645986
H	1.673783	1.980698	0.576549
H	1.251754	3.446185	0.960675
O	-0.469168	0.225169	-2.906997
H	-0.064171	0.042998	-3.756667
H	0.025758	-0.292341	-2.249662
O	-2.641849	1.486270	-0.114987
H	-1.992196	2.016063	-0.725846
H	-2.777798	0.558413	-0.558564
O	2.845448	0.901591	0.424781
H	2.519275	0.284171	-0.237727
H	2.922457	0.353957	1.235004

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	1.436289
B1	F4	1.431979
B1	F2	1.380040
B1	O5	1.433573
O5	H6	0.958382
H7	O9	0.979007
H8	O15	0.960241
O9	H13	0.967709
H10	O26	1.032462
O11	H12	0.987780
O11	H14	0.965136
O15	H16	0.964653
O17	H19	0.977262
O17	H18	0.975207
O20	H21	1.002543
O20	H22	0.959444
O23	H25	0.972038
O23	H24	0.958722
O26	H28	1.037382
O26	H27	1.037246
O29	H30	0.962556
O29	H31	0.980966

Total SCF energy

	Value	Units
Total Energy	-1010.56290665	Eh
Nuclear Repulsion	1100.90049342	Eh
Electronic Energy	-2111.46340007	Eh
One Electron Energy	-3594.23701244	Eh
Two Electron Energy	1482.77361237	Eh
Potential Energy	-2014.97795079	Eh
Kinetic Energy	1004.41504414	Eh
Virial Ratio	2.00612084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91343	4.42882	0.51538
y	15.83876	-15.76988	0.06888
z	-2.67464	1.80606	-0.86858
μ [Debye]			2.57312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56290665	Eh
Dispersion correction	-0.01339062	Eh
Final Single Point Energy	-1010.46295484	Eh
Nuclear Repulsion	1100.90049342	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF158_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497678
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 )
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