/9H2O/9Agua-BF3/gas CONF13

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF13_orca
B	0.844535	-1.729026	-0.043663
F	0.022906	-2.802357	-0.326880
F	0.539182	-1.222746	1.232810
F	2.181207	-2.022840	-0.144794
O	0.561630	-0.651025	-1.084063
H	-0.280389	-0.057899	-1.015482
H	1.369025	-0.095431	-1.346763
H	-2.700944	1.892965	1.901791
H	2.363990	3.510842	0.359583
H	-2.061570	-2.391652	-0.816627
O	2.607565	0.786034	-1.599260
H	2.521966	1.540700	-0.977323
O	-1.445206	0.862411	-1.032970
H	-1.116949	1.691232	-1.455455
H	3.353101	0.254812	-1.306498
H	-1.710066	1.111434	-0.121125
O	1.835147	2.783072	0.026371
H	1.403477	2.347222	0.823827
O	-1.991885	1.325221	1.593052
H	-2.249689	0.378471	1.817090
O	-2.845042	-1.849134	-0.675205
H	-2.668572	-1.029642	-1.150411
O	-0.162068	3.049180	-1.922458
H	0.535175	3.112131	-1.244603
H	0.298870	2.906273	-2.751710
O	-2.575001	-1.162058	1.944429
H	-2.784217	-1.470844	1.033486
H	-1.757353	-1.614775	2.171132
O	0.722576	1.591330	2.026844
H	-0.252980	1.622720	1.982784
H	0.926119	0.649743	1.973511

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	1.381060
B1	F4	1.372314
B1	F3	1.406749
B1	O5	1.524649
O5	H7	1.014684
O5	H6	1.032230
H8	O19	0.959384
H9	O17	0.959351
H10	O21	0.963408
O11	H12	0.981659
O11	H15	0.961109
O13	H16	0.981644
O13	H14	0.986504
O17	H18	1.006102
O19	H20	1.006475
O21	H22	0.963602
O23	H24	0.974473
O23	H25	0.959450
O26	H28	0.961715
O26	H27	0.984346
O29	H31	0.964811
O29	H30	0.977055

Total SCF energy

	Value	Units
Total Energy	-1010.55903055	Eh
Nuclear Repulsion	1098.66419272	Eh
Electronic Energy	-2109.22322327	Eh
One Electron Energy	-3589.70911602	Eh
Two Electron Energy	1480.48589275	Eh
Potential Energy	-2014.98228171	Eh
Kinetic Energy	1004.42325116	Eh
Virial Ratio	2.00610876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.96085	8.60365	0.64280
y	21.14733	-18.62728	2.52005
z	-0.93257	0.89444	-0.03813
μ [Debye]			6.61126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55903055	Eh
Dispersion correction	-0.01377199	Eh
Final Single Point Energy	-1010.46302072	Eh
Nuclear Repulsion	1098.66419272	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF13_orca
B	0.844558	-1.729053	-0.043626
F	0.023603	-2.802852	-0.327066
F	0.538631	-1.222955	1.232781
F	2.181391	-2.022284	-0.144392
O	0.561356	-0.651223	-1.084140
H	-0.280709	-0.058136	-1.015548
H	1.368540	-0.095410	-1.346855
H	-2.700846	1.893421	1.901373
H	2.364326	3.510753	0.360178
H	-2.061370	-2.391627	-0.816545
O	2.607507	0.785589	-1.599483
H	2.521814	1.540150	-0.977394
O	-1.445393	0.862495	-1.032665
H	-1.115991	1.690850	-1.455258
H	3.353184	0.254480	-1.306855
H	-1.709358	1.111895	-0.120662
O	1.835928	2.782971	0.026183
H	1.401925	2.347834	0.822843
O	-1.991766	1.324930	1.593804
H	-2.251452	0.378405	1.816558
O	-2.844936	-1.849081	-0.675528
H	-2.667877	-1.029249	-1.149921
O	-0.162334	3.050174	-1.922431
H	0.534456	3.111539	-1.243898
H	0.298948	2.906264	-2.751379
O	-2.574973	-1.162465	1.944639
H	-2.783794	-1.470643	1.033318
H	-1.757021	-1.614579	2.171061
O	0.722806	1.591341	2.026805
H	-0.252717	1.623011	1.982377
H	0.926106	0.649821	1.973153

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	1.381068
B1	F4	1.372319
B1	F3	1.406749
B1	O5	1.524661
O5	H7	1.014639
O5	H6	1.032245
H8	O19	0.959466
H9	O17	0.959387
H10	O21	0.963441
O11	H12	0.981682
O11	H15	0.961115
O13	H16	0.981645
O13	H14	0.986541
O17	H18	1.006166
O19	H20	1.006462
O21	H22	0.963599
O23	H24	0.974520
O23	H25	0.959503
O26	H28	0.961623
O26	H27	0.984422
O29	H31	0.964712
O29	H30	0.977048

Total SCF energy

	Value	Units
Total Energy	-1010.55901293	Eh
Nuclear Repulsion	1098.63170490	Eh
Electronic Energy	-2109.19071782	Eh
One Electron Energy	-3589.63634148	Eh
Two Electron Energy	1480.44562366	Eh
Potential Energy	-2014.98108663	Eh
Kinetic Energy	1004.42207370	Eh
Virial Ratio	2.00610992

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.96273	8.60450	0.64176
y	21.14837	-18.62775	2.52062
z	-0.93399	0.89471	-0.03928
μ [Debye]			6.61206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55901293	Eh
Dispersion correction	-0.01377259	Eh
Final Single Point Energy	-1010.46300659	Eh
Nuclear Repulsion	1098.6317049	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF13_orca
B	0.844487	-1.729185	-0.043583
F	0.023282	-2.802776	-0.327054
F	0.538650	-1.222969	1.232796
F	2.181259	-2.022654	-0.144392
O	0.561458	-0.651284	-1.084094
H	-0.280397	-0.057956	-1.015353
H	1.368773	-0.095679	-1.346852
H	-2.701324	1.893027	1.901618
H	2.364372	3.510817	0.359578
H	-2.061043	-2.391571	-0.816639
O	2.607445	0.785656	-1.599476
H	2.521723	1.540274	-0.977459
O	-1.445215	0.862444	-1.032793
H	-1.116303	1.691095	-1.455150
H	3.353093	0.254554	-1.306756
H	-1.709924	1.111565	-0.120923
O	1.835416	2.783176	0.026149
H	1.403591	2.347164	0.823477
O	-1.992100	1.325195	1.593235
H	-2.250115	0.378464	1.817139
O	-2.844602	-1.849080	-0.675391
H	-2.668007	-1.029459	-1.150332
O	-0.162386	3.049862	-1.922247
H	0.534678	3.112166	-1.244104
H	0.298656	2.906714	-2.751457
O	-2.575039	-1.162149	1.944524
H	-2.783872	-1.470613	1.033328
H	-1.757396	-1.614699	2.171312
O	0.722545	1.591375	2.026676
H	-0.252967	1.623091	1.982217
H	0.925802	0.649796	1.973415

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	1.381062
B1	F4	1.372314
B1	F3	1.406746
B1	O5	1.524677
O5	H7	1.014641
O5	H6	1.032222
H8	O19	0.959444
H9	O17	0.959391
H10	O21	0.963438
O11	H12	0.981683
O11	H15	0.961117
O13	H16	0.981651
O13	H14	0.986525
O17	H18	1.006137
O19	H20	1.006481
O21	H22	0.963604
O23	H24	0.974504
O23	H25	0.959500
O26	H28	0.961652
O26	H27	0.984398
O29	H31	0.964739
O29	H30	0.977039

Total SCF energy

	Value	Units
Total Energy	-1010.55904375	Eh
Nuclear Repulsion	1098.64953959	Eh
Electronic Energy	-2109.20858334	Eh
One Electron Energy	-3589.67720517	Eh
Two Electron Energy	1480.46862183	Eh
Potential Energy	-2014.98194652	Eh
Kinetic Energy	1004.42290277	Eh
Virial Ratio	2.00610912

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.96009	8.60407	0.64398
y	21.14872	-18.62875	2.51997
z	-0.93310	0.89525	-0.03785
μ [Debye]			6.61180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55904375	Eh
Dispersion correction	-0.0137723	Eh
Final Single Point Energy	-1010.46303363	Eh
Nuclear Repulsion	1098.64953959	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF13_orca
B	0.844474	-1.729302	-0.043523
F	0.023445	-2.803016	-0.327033
F	0.538440	-1.223045	1.232782
F	2.181300	-2.022576	-0.144197
O	0.561437	-0.651469	-1.084098
H	-0.280432	-0.058180	-1.015413
H	1.368763	-0.095913	-1.346916
H	-2.701271	1.893329	1.901253
H	2.364205	3.510713	0.359715
H	-2.060815	-2.391611	-0.816616
O	2.607386	0.785549	-1.599599
H	2.522125	1.540373	-0.977801
O	-1.444953	0.862650	-1.032553
H	-1.116751	1.691478	-1.455068
H	3.352920	0.254272	-1.306902
H	-1.709706	1.111667	-0.120684
O	1.835795	2.782797	0.026051
H	1.402640	2.347560	0.823024
O	-1.992083	1.325198	1.593444
H	-2.250722	0.378555	1.817007
O	-2.844306	-1.849021	-0.675472
H	-2.667496	-1.029375	-1.150280
O	-0.162289	3.049897	-1.921834
H	0.535314	3.112469	-1.244320
H	0.298150	2.906959	-2.751386
O	-2.575184	-1.162167	1.944400
H	-2.783882	-1.471085	1.033361
H	-1.757319	-1.614307	2.171373
O	0.722462	1.591398	2.026432
H	-0.253107	1.622721	1.983206
H	0.926004	0.649846	1.973072

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	1.381061
B1	F4	1.372315
B1	F3	1.406736
B1	O5	1.524674
O5	H7	1.014638
O5	H6	1.032208
H8	O19	0.959410
H9	O17	0.959380
H10	O21	0.963423
O11	H12	0.981663
O11	H15	0.961118
O13	H16	0.981636
O13	H14	0.986505
O17	H18	1.006092
O19	H20	1.006483
O21	H22	0.963599
O23	H24	0.974469
O23	H25	0.959475
O26	H28	0.961691
O26	H27	0.984366
O29	H31	0.964778
O29	H30	0.977028

Total SCF energy

	Value	Units
Total Energy	-1010.55903479	Eh
Nuclear Repulsion	1098.66254731	Eh
Electronic Energy	-2109.22158210	Eh
One Electron Energy	-3589.70508324	Eh
Two Electron Energy	1480.48350113	Eh
Potential Energy	-2014.98220842	Eh
Kinetic Energy	1004.42317363	Eh
Virial Ratio	2.00610884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.96138	8.60349	0.64211
y	21.15034	-18.62919	2.52114
z	-0.93416	0.89557	-0.03858
μ [Debye]			6.61354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55903479	Eh
Dispersion correction	-0.01377224	Eh
Final Single Point Energy	-1010.46302131	Eh
Nuclear Repulsion	1098.66254731	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF13_orca
B	0.844416	-1.729354	-0.043508
F	0.023541	-2.803165	-0.327102
F	0.538240	-1.223185	1.232793
F	2.181278	-2.022502	-0.144091
O	0.561324	-0.651524	-1.084090
H	-0.280472	-0.058146	-1.015295
H	1.368638	-0.095988	-1.346970
H	-2.701461	1.893315	1.901280
H	2.364466	3.510601	0.359536
H	-2.060331	-2.391559	-0.816501
O	2.607306	0.785470	-1.599741
H	2.521857	1.540138	-0.977780
O	-1.445014	0.862739	-1.032479
H	-1.116354	1.691410	-1.454965
H	3.352879	0.254243	-1.307057
H	-1.709492	1.111853	-0.120554
O	1.835667	2.782920	0.025980
H	1.403307	2.347278	0.823169
O	-1.992234	1.325161	1.593577
H	-2.250919	0.378518	1.817069
O	-2.843996	-1.849168	-0.675529
H	-2.667225	-1.029400	-1.150148
O	-0.162492	3.050450	-1.921960
H	0.534684	3.112264	-1.243912
H	0.298407	2.906983	-2.751163
O	-2.575233	-1.162259	1.944487
H	-2.783853	-1.470758	1.033274
H	-1.757325	-1.614384	2.171274
O	0.722406	1.591426	2.026495
H	-0.253105	1.623151	1.982356
H	0.925635	0.649834	1.972965

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	1.381062
B1	F4	1.372317
B1	F3	1.406732
B1	O5	1.524687
O5	H7	1.014634
O5	H6	1.032207
H8	O19	0.959418
H9	O17	0.959379
H10	O21	0.963427
O11	H12	0.981662
O11	H15	0.961117
O13	H16	0.981638
O13	H14	0.986513
O17	H18	1.006096
O19	H20	1.006479
O21	H22	0.963603
O23	H24	0.974487
O23	H25	0.959473
O26	H28	0.961677
O26	H27	0.984380
O29	H31	0.964761
O29	H30	0.977024

Total SCF energy

	Value	Units
Total Energy	-1010.55903554	Eh
Nuclear Repulsion	1098.64964451	Eh
Electronic Energy	-2109.20868006	Eh
One Electron Energy	-3589.67489645	Eh
Two Electron Energy	1480.46621639	Eh
Potential Energy	-2014.98188623	Eh
Kinetic Energy	1004.42285069	Eh
Virial Ratio	2.00610916

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95992	8.60369	0.64377
y	21.15039	-18.63009	2.52030
z	-0.93429	0.89575	-0.03854
μ [Debye]			6.61251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55903554	Eh
Dispersion correction	-0.01377262	Eh
Final Single Point Energy	-1010.46302084	Eh
Nuclear Repulsion	1098.64964451	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF13_orca
B	0.844372	-1.729433	-0.043481
F	0.023553	-2.803255	-0.327199
F	0.538039	-1.223287	1.232792
F	2.181244	-2.022563	-0.143949
O	0.561311	-0.651555	-1.084054
H	-0.280324	-0.057974	-1.015074
H	1.368637	-0.096064	-1.346977
H	-2.701776	1.893197	1.901426
H	2.364617	3.510562	0.359712
H	-2.060159	-2.391674	-0.816606
O	2.607399	0.785194	-1.599886
H	2.521784	1.539906	-0.977978
O	-1.445029	0.862644	-1.032481
H	-1.116040	1.691354	-1.454649
H	3.353003	0.254083	-1.307076
H	-1.709868	1.111628	-0.120604
O	1.835960	2.782920	0.025832
H	1.402957	2.347349	0.822743
O	-1.992436	1.325310	1.593436
H	-2.250516	0.378575	1.817249
O	-2.843703	-1.849123	-0.675492
H	-2.666984	-1.029483	-1.150356
O	-0.162580	3.050483	-1.921707
H	0.534900	3.112469	-1.243960
H	0.297992	2.907786	-2.751248
O	-2.575271	-1.162092	1.944497
H	-2.783657	-1.470622	1.033227
H	-1.757636	-1.614495	2.171631
O	0.722365	1.591458	2.026258
H	-0.253164	1.623212	1.982319
H	0.925554	0.649855	1.973064

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	1.381062
B1	F4	1.372314
B1	F3	1.406733
B1	O5	1.524709
O5	H7	1.014630
O5	H6	1.032204
H8	O19	0.959436
H9	O17	0.959384
H10	O21	0.963440
O11	H12	0.981677
O11	H15	0.961115
O13	H16	0.981658
O13	H14	0.986519
O17	H18	1.006122
O19	H20	1.006481
O21	H22	0.963605
O23	H24	0.974506
O23	H25	0.959493
O26	H28	0.961658
O26	H27	0.984392
O29	H31	0.964744
O29	H30	0.977034

Total SCF energy

	Value	Units
Total Energy	-1010.55903444	Eh
Nuclear Repulsion	1098.65004001	Eh
Electronic Energy	-2109.20907445	Eh
One Electron Energy	-3589.67733355	Eh
Two Electron Energy	1480.46825910	Eh
Potential Energy	-2014.98171368	Eh
Kinetic Energy	1004.42267925	Eh
Virial Ratio	2.00610934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95968	8.60311	0.64343
y	21.15127	-18.63059	2.52068
z	-0.93387	0.89604	-0.03783
μ [Debye]			6.61319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55903444	Eh
Dispersion correction	-0.01377256	Eh
Final Single Point Energy	-1010.46302038	Eh
Nuclear Repulsion	1098.65004001	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF13_orca
B	0.844339	-1.729506	-0.043429
F	0.023661	-2.803407	-0.327240
F	0.537791	-1.223325	1.232774
F	2.181249	-2.022514	-0.143734
O	0.561306	-0.651662	-1.084064
H	-0.280333	-0.058082	-1.015144
H	1.368631	-0.096185	-1.347020
H	-2.701821	1.893404	1.901205
H	2.364678	3.510521	0.359425
H	-2.059844	-2.391642	-0.816516
O	2.607359	0.785099	-1.599943
H	2.521919	1.539904	-0.978132
O	-1.444822	0.862798	-1.032253
H	-1.116226	1.691585	-1.454579
H	3.352949	0.253945	-1.307170
H	-1.709676	1.111780	-0.120378
O	1.835883	2.782881	0.025751
H	1.403390	2.347191	0.822857
O	-1.992492	1.325279	1.593633
H	-2.251171	0.378618	1.817057
O	-2.843489	-1.849193	-0.675567
H	-2.666749	-1.029505	-1.150334
O	-0.162676	3.050641	-1.921542
H	0.534950	3.112821	-1.243963
H	0.297732	2.907890	-2.751165
O	-2.575337	-1.162165	1.944469
H	-2.783599	-1.470878	1.033230
H	-1.757560	-1.614283	2.171671
O	0.722300	1.591391	2.026141
H	-0.253238	1.623189	1.982449
H	0.925441	0.649776	1.972920

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	1.381059
B1	F4	1.372313
B1	F3	1.406728
B1	O5	1.524722
O5	H7	1.014630
O5	H6	1.032203
H8	O19	0.959434
H9	O17	0.959387
H10	O21	0.963440
O11	H12	0.981672
O11	H15	0.961117
O13	H16	0.981660
O13	H14	0.986520
O17	H18	1.006108
O19	H20	1.006479
O21	H22	0.963602
O23	H24	0.974506
O23	H25	0.959493
O26	H28	0.961660
O26	H27	0.984395
O29	H31	0.964747
O29	H30	0.977034

Total SCF energy

	Value	Units
Total Energy	-1010.55904053	Eh
Nuclear Repulsion	1098.65425769	Eh
Electronic Energy	-2109.21329822	Eh
One Electron Energy	-3589.68672501	Eh
Two Electron Energy	1480.47342679	Eh
Potential Energy	-2014.98178606	Eh
Kinetic Energy	1004.42274553	Eh
Virial Ratio	2.00610928

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95924	8.60292	0.64368
y	21.15216	-18.63101	2.52114
z	-0.93484	0.89630	-0.03854
μ [Debye]			6.61452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55904053	Eh
Dispersion correction	-0.01377248	Eh
Final Single Point Energy	-1010.46302442	Eh
Nuclear Repulsion	1098.65425769	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF13_orca
B	0.844339	-1.729506	-0.043429
F	0.023661	-2.803407	-0.327240
F	0.537791	-1.223325	1.232774
F	2.181249	-2.022514	-0.143734
O	0.561306	-0.651662	-1.084064
H	-0.280333	-0.058082	-1.015144
H	1.368631	-0.096185	-1.347020
H	-2.701821	1.893404	1.901205
H	2.364678	3.510521	0.359425
H	-2.059844	-2.391642	-0.816516
O	2.607359	0.785099	-1.599943
H	2.521919	1.539904	-0.978132
O	-1.444822	0.862798	-1.032253
H	-1.116226	1.691585	-1.454579
H	3.352949	0.253945	-1.307170
H	-1.709676	1.111780	-0.120378
O	1.835883	2.782881	0.025751
H	1.403390	2.347191	0.822857
O	-1.992492	1.325279	1.593633
H	-2.251171	0.378618	1.817057
O	-2.843489	-1.849193	-0.675567
H	-2.666749	-1.029505	-1.150334
O	-0.162676	3.050641	-1.921542
H	0.534950	3.112821	-1.243963
H	0.297732	2.907890	-2.751165
O	-2.575337	-1.162165	1.944469
H	-2.783599	-1.470878	1.033230
H	-1.757560	-1.614283	2.171671
O	0.722300	1.591391	2.026141
H	-0.253238	1.623189	1.982449
H	0.925441	0.649776	1.972920

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	1.381059
B1	F4	1.372313
B1	F3	1.406728
B1	O5	1.524722
O5	H7	1.014630
O5	H6	1.032203
H8	O19	0.959434
H9	O17	0.959387
H10	O21	0.963440
O11	H12	0.981672
O11	H15	0.961117
O13	H16	0.981660
O13	H14	0.986520
O17	H18	1.006108
O19	H20	1.006479
O21	H22	0.963602
O23	H24	0.974506
O23	H25	0.959493
O26	H28	0.961660
O26	H27	0.984395
O29	H31	0.964747
O29	H30	0.977034

Total SCF energy

	Value	Units
Total Energy	-1010.55903759	Eh
Nuclear Repulsion	1098.65425769	Eh
Electronic Energy	-2109.21329529	Eh
One Electron Energy	-3589.68662782	Eh
Two Electron Energy	1480.47333253	Eh
Potential Energy	-2014.98173341	Eh
Kinetic Energy	1004.42269581	Eh
Virial Ratio	2.00610932

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95924	8.60294	0.64370
y	21.15216	-18.63103	2.52112
z	-0.93484	0.89633	-0.03851
μ [Debye]			6.61448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55903759	Eh
Dispersion correction	-0.01377248	Eh
Final Single Point Energy	-1010.46302149	Eh
Nuclear Repulsion	1098.65425769	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498025
Program:	Orca 5.0.3 - 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 )

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