/6H2O/6Agua-BF3/gas CONF89

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF89_orca
B	0.755961	0.466988	0.632914
F	0.470993	0.686451	1.961903
F	0.566330	1.611326	-0.138554
F	2.050639	-0.017693	0.472395
O	-0.242467	-0.561256	0.115846
H	-0.177522	-1.480540	0.549153
H	-0.328256	-0.621168	-0.911658
H	-1.216440	2.311486	-0.276070
H	-2.503295	1.537225	-1.872514
H	1.674262	-1.245377	3.405465
O	-0.488231	-0.609685	-2.378286
H	-1.277315	-0.039917	-2.591650
O	0.057931	-2.798346	1.305156
H	0.359562	-3.533208	0.765849
H	0.272855	-0.176593	-2.772987
H	0.791549	-2.592188	1.932169
O	-2.542427	0.991507	-2.691381
H	-2.606086	1.607175	-3.423622
O	-2.170451	2.387034	-0.416629
H	-2.561872	1.953385	0.346225
O	2.093028	-1.881297	2.817038
H	2.496184	-1.328387	2.137034

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	1.376802
B1	F4	1.391716
B1	F3	1.393066
B1	O5	1.523648
O5	H7	1.032818
O5	H6	1.018359
H8	O19	0.967265
H9	O17	0.984826
H10	O21	0.962292
O11	H12	0.996400
O11	H15	0.960526
O13	H16	0.986834
O13	H14	0.960133
O17	H18	0.958789
O19	H20	0.960837
O21	H22	0.964702

Total SCF energy

	Value	Units
Total Energy	-781.68724090	Eh
Nuclear Repulsion	667.64747479	Eh
Electronic Energy	-1449.33471569	Eh
One Electron Energy	-2414.13203026	Eh
Two Electron Energy	964.79731457	Eh
Potential Energy	-1558.69075221	Eh
Kinetic Energy	777.00351131	Eh
Virial Ratio	2.00602794

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.64535	8.45843	-0.18692
y	-6.11716	5.69692	-0.42024
z	-6.40132	5.58508	-0.81624
μ [Debye]			2.38143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6872409	Eh
Dispersion correction	-0.00805536	Eh
Final Single Point Energy	-781.62042414	Eh
Nuclear Repulsion	667.64747479	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF89_orca
B	0.755882	0.467134	0.632489
F	0.470990	0.686283	1.961337
F	0.566247	1.611448	-0.138897
F	2.050548	-0.017706	0.471594
O	-0.242557	-0.561092	0.115353
H	-0.177727	-1.480123	0.548822
H	-0.328359	-0.622125	-0.912102
H	-1.216506	2.310886	-0.273651
H	-2.501575	1.538538	-1.871526
H	1.672238	-1.245224	3.403812
O	-0.488408	-0.611562	-2.378720
H	-1.276910	-0.041012	-2.591872
O	0.058488	-2.798309	1.303367
H	0.362751	-3.531660	0.764679
H	0.272993	-0.178987	-2.773195
H	0.788915	-2.591976	1.933448
O	-2.540457	0.991827	-2.689103
H	-2.606269	1.605847	-3.421934
O	-2.169897	2.386844	-0.415675
H	-2.562523	1.955099	0.346453
O	2.091243	-1.880434	2.815709
H	2.495830	-1.326772	2.137409

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	1.376600
B1	F4	1.391804
B1	F3	1.393001
B1	O5	1.523666
O5	H7	1.032836
O5	H6	1.018193
H8	O19	0.966900
H9	O17	0.984295
H10	O21	0.961729
O11	H12	0.996342
O11	H15	0.960449
O13	H16	0.986458
O13	H14	0.959460
O17	H18	0.958328
O19	H20	0.959895
O21	H22	0.964533

Total SCF energy

	Value	Units
Total Energy	-781.68726126	Eh
Nuclear Repulsion	667.78212627	Eh
Electronic Energy	-1449.46938753	Eh
One Electron Energy	-2414.40075773	Eh
Two Electron Energy	964.93137020	Eh
Potential Energy	-1558.70055201	Eh
Kinetic Energy	777.01329075	Eh
Virial Ratio	2.00601530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.64634	8.45743	-0.18891
y	-6.11622	5.69787	-0.41835
z	-6.39457	5.58199	-0.81258
μ [Debye]			2.37219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68726126	Eh
Dispersion correction	-0.00805737	Eh
Final Single Point Energy	-781.62043301	Eh
Nuclear Repulsion	667.78212627	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF89_orca
B	0.755723	0.467376	0.631341
F	0.471090	0.685851	1.960075
F	0.565709	1.611871	-0.139470
F	2.050646	-0.016921	0.469703
O	-0.242570	-0.561097	0.114262
H	-0.177091	-1.479939	0.547650
H	-0.328304	-0.624034	-0.913121
H	-1.216285	2.310267	-0.269678
H	-2.497861	1.538989	-1.868124
H	1.667014	-1.241644	3.401894
O	-0.488760	-0.616102	-2.379668
H	-1.276053	-0.043388	-2.591400
O	0.059395	-2.798715	1.300969
H	0.365771	-3.529322	0.760704
H	0.273273	-0.184742	-2.774129
H	0.789196	-2.591468	1.930761
O	-2.536743	0.992084	-2.685084
H	-2.606334	1.604615	-3.418298
O	-2.168967	2.388324	-0.413242
H	-2.564270	1.958742	0.347785
O	2.087538	-1.878005	2.816896
H	2.492835	-1.325820	2.137978

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	1.376329
B1	F4	1.391940
B1	F3	1.392883
B1	O5	1.523718
O5	H7	1.032873
O5	H6	1.018029
H8	O19	0.966595
H9	O17	0.983891
H10	O21	0.961259
O11	H12	0.996324
O11	H15	0.960398
O13	H16	0.986001
O13	H14	0.958926
O17	H18	0.957935
O19	H20	0.959149
O21	H22	0.964419

Total SCF energy

	Value	Units
Total Energy	-781.68728733	Eh
Nuclear Repulsion	667.92276712	Eh
Electronic Energy	-1449.61005444	Eh
One Electron Energy	-2414.67352474	Eh
Two Electron Energy	965.06347030	Eh
Potential Energy	-1558.70843235	Eh
Kinetic Energy	777.02114502	Eh
Virial Ratio	2.00600517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.64743	8.45521	-0.19223
y	-6.11757	5.70109	-0.41648
z	-6.38728	5.57241	-0.81487
μ [Debye]			2.37685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68728733	Eh
Dispersion correction	-0.00806013	Eh
Final Single Point Energy	-781.62044123	Eh
Nuclear Repulsion	667.92276712	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF89_orca
B	0.755405	0.467545	0.629852
F	0.470570	0.685791	1.958484
F	0.565259	1.612051	-0.140732
F	2.050441	-0.016675	0.468222
O	-0.242811	-0.561015	0.112749
H	-0.177477	-1.479693	0.546458
H	-0.327695	-0.626021	-0.914623
H	-1.215366	2.310766	-0.264908
H	-2.493338	1.539189	-1.863588
H	1.659685	-1.237451	3.399419
O	-0.489170	-0.621769	-2.380834
H	-1.275006	-0.046252	-2.590801
O	0.060609	-2.799891	1.296891
H	0.371931	-3.527410	0.754967
H	0.273566	-0.192648	-2.776464
H	0.787252	-2.591592	1.930086
O	-2.532815	0.991959	-2.680421
H	-2.606285	1.603437	-3.414178
O	-2.167730	2.390862	-0.409973
H	-2.566217	1.963580	0.350904
O	2.083309	-1.874628	2.817268
H	2.490856	-1.323213	2.139039

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	1.376236
B1	F4	1.392017
B1	F3	1.392785
B1	O5	1.523734
O5	H7	1.032920
O5	H6	1.018008
H8	O19	0.966673
H9	O17	0.983989
H10	O21	0.961432
O11	H12	0.996416
O11	H15	0.960434
O13	H16	0.986070
O13	H14	0.959107
O17	H18	0.957968
O19	H20	0.959320
O21	H22	0.964442

Total SCF energy

	Value	Units
Total Energy	-781.68733148	Eh
Nuclear Repulsion	668.04699820	Eh
Electronic Energy	-1449.73432968	Eh
One Electron Energy	-2414.92246695	Eh
Two Electron Energy	965.18813727	Eh
Potential Energy	-1558.70683445	Eh
Kinetic Energy	777.01950297	Eh
Virial Ratio	2.00600735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.64599	8.45175	-0.19425
y	-6.11736	5.70349	-0.41386
z	-6.37501	5.56114	-0.81388
μ [Debye]			2.37275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68733148	Eh
Dispersion correction	-0.00806216	Eh
Final Single Point Energy	-781.62045126	Eh
Nuclear Repulsion	668.0469982	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF89_orca
B	0.754672	0.467382	0.627884
F	0.469602	0.685938	1.956671
F	0.563924	1.611793	-0.142661
F	2.049927	-0.016052	0.466472
O	-0.242922	-0.561852	0.111128
H	-0.176648	-1.480719	0.544536
H	-0.327300	-0.628010	-0.916294
H	-1.214171	2.313355	-0.260752
H	-2.489563	1.539348	-1.858534
H	1.650916	-1.231366	3.397661
O	-0.489465	-0.627042	-2.382013
H	-1.274322	-0.049340	-2.590412
O	0.062225	-2.801810	1.293378
H	0.376798	-3.526511	0.748859
H	0.273479	-0.200920	-2.780597
H	0.788451	-2.592619	1.927100
O	-2.529548	0.991515	-2.675433
H	-2.604875	1.602728	-3.409473
O	-2.166670	2.394022	-0.406366
H	-2.566452	1.968517	0.355408
O	2.078378	-1.870426	2.819813
H	2.488561	-1.321008	2.141448

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	1.376483
B1	F4	1.391922
B1	F3	1.392767
B1	O5	1.523664
O5	H7	1.033002
O5	H6	1.018112
H8	O19	0.966936
H9	O17	0.984400
H10	O21	0.961785
O11	H12	0.996579
O11	H15	0.960486
O13	H16	0.986290
O13	H14	0.959504
O17	H18	0.958160
O19	H20	0.959781
O21	H22	0.964515

Total SCF energy

	Value	Units
Total Energy	-781.68736287	Eh
Nuclear Repulsion	668.12452098	Eh
Electronic Energy	-1449.81188385	Eh
One Electron Energy	-2415.07959384	Eh
Two Electron Energy	965.26770999	Eh
Potential Energy	-1558.70086679	Eh
Kinetic Energy	777.01350391	Eh
Virial Ratio	2.00601516

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.63787	8.44537	-0.19250
y	-6.11660	5.70441	-0.41219
z	-6.36386	5.54532	-0.81854
μ [Debye]			2.38031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68736287	Eh
Dispersion correction	-0.00806299	Eh
Final Single Point Energy	-781.62046044	Eh
Nuclear Repulsion	668.12452098	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF89_orca
B	0.753640	0.466886	0.625232
F	0.467474	0.686468	1.954021
F	0.562427	1.610970	-0.145724
F	2.049262	-0.015437	0.465018
O	-0.242764	-0.563396	0.108828
H	-0.175566	-1.482357	0.542158
H	-0.326137	-0.630482	-0.918758
H	-1.212615	2.316443	-0.257144
H	-2.485965	1.538894	-1.851926
H	1.638703	-1.224759	3.394571
O	-0.490683	-0.633041	-2.383577
H	-1.273648	-0.051640	-2.589350
O	0.065149	-2.804648	1.288302
H	0.386170	-3.525518	0.742162
H	0.272740	-0.211649	-2.786314
H	0.787963	-2.593362	1.925553
O	-2.526575	0.991254	-2.669222
H	-2.603074	1.603100	-3.402701
O	-2.165165	2.398439	-0.402326
H	-2.565112	1.974612	0.360472
O	2.072363	-1.865613	2.823108
H	2.486443	-1.318245	2.145454

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	1.376876
B1	F4	1.391740
B1	F3	1.392790
B1	O5	1.523475
O5	H7	1.033143
O5	H6	1.018224
H8	O19	0.967033
H9	O17	0.984648
H10	O21	0.961938
O11	H12	0.996696
O11	H15	0.960512
O13	H16	0.986504
O13	H14	0.959675
O17	H18	0.958227
O19	H20	0.959921
O21	H22	0.964515

Total SCF energy

	Value	Units
Total Energy	-781.68738990	Eh
Nuclear Repulsion	668.22057208	Eh
Electronic Energy	-1449.90796199	Eh
One Electron Energy	-2415.27225975	Eh
Two Electron Energy	965.36429776	Eh
Potential Energy	-1558.69991846	Eh
Kinetic Energy	777.01252856	Eh
Virial Ratio	2.00601646

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.62473	8.43683	-0.18790
y	-6.11416	5.70350	-0.41067
z	-6.34643	5.52438	-0.82205
μ [Debye]			2.38404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6873899	Eh
Dispersion correction	-0.00806441	Eh
Final Single Point Energy	-781.62046869	Eh
Nuclear Repulsion	668.22057208	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF89_orca
B	0.753572	0.466380	0.625035
F	0.466770	0.686267	1.953713
F	0.562477	1.610308	-0.146267
F	2.049224	-0.015856	0.465473
O	-0.242396	-0.564148	0.108547
H	-0.174970	-1.483129	0.541739
H	-0.326344	-0.630486	-0.919066
H	-1.212312	2.316891	-0.258794
H	-2.487334	1.538936	-1.852330
H	1.638810	-1.225016	3.395412
O	-0.491042	-0.631749	-2.383718
H	-1.274740	-0.051337	-2.589233
O	0.066082	-2.804800	1.288562
H	0.386585	-3.526574	0.743649
H	0.271802	-0.209667	-2.786600
H	0.788477	-2.593703	1.926121
O	-2.527771	0.991617	-2.669688
H	-2.602444	1.604180	-3.402719
O	-2.165028	2.398339	-0.402774
H	-2.563254	1.973856	0.360439
O	2.072083	-1.865551	2.823619
H	2.486784	-1.317842	2.146715

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	1.376950
B1	F4	1.391663
B1	F3	1.392837
B1	O5	1.523384
O5	H7	1.033168
O5	H6	1.018198
H8	O19	0.966970
H9	O17	0.984514
H10	O21	0.961747
O11	H12	0.996643
O11	H15	0.960416
O13	H16	0.986356
O13	H14	0.959484
O17	H18	0.958198
O19	H20	0.959825
O21	H22	0.964449

Total SCF energy

	Value	Units
Total Energy	-781.68742205	Eh
Nuclear Repulsion	668.22513344	Eh
Electronic Energy	-1449.91255549	Eh
One Electron Energy	-2415.28268228	Eh
Two Electron Energy	965.37012678	Eh
Potential Energy	-1558.70251381	Eh
Kinetic Energy	777.01509176	Eh
Virial Ratio	2.00601318

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.62211	8.43640	-0.18572
y	-6.11081	5.69935	-0.41146
z	-6.34406	5.52348	-0.82058
μ [Debye]			2.38055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68742205	Eh
Dispersion correction	-0.0080643	Eh
Final Single Point Energy	-781.62050538	Eh
Nuclear Repulsion	668.22513344	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF89_orca
B	0.753244	0.465062	0.623545
F	0.465634	0.685490	1.952103
F	0.562103	1.608800	-0.148137
F	2.049026	-0.016656	0.464712
O	-0.241830	-0.566105	0.107173
H	-0.173527	-1.485088	0.540160
H	-0.326699	-0.631935	-0.920510
H	-1.210815	2.317504	-0.257670
H	-2.486813	1.540554	-1.850842
H	1.632957	-1.221758	3.395363
O	-0.492567	-0.632389	-2.384673
H	-1.275363	-0.050508	-2.589287
O	0.069169	-2.806517	1.287008
H	0.392448	-3.526876	0.742215
H	0.270644	-0.212482	-2.788945
H	0.789546	-2.594350	1.926161
O	-2.527965	0.992445	-2.667347
H	-2.603649	1.604821	-3.400404
O	-2.163313	2.399951	-0.401868
H	-2.561575	1.976640	0.361805
O	2.068994	-1.863144	2.826944
H	2.485401	-1.316546	2.150337

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	1.377089
B1	F4	1.391521
B1	F3	1.392898
B1	O5	1.523193
O5	H7	1.033281
O5	H6	1.018171
H8	O19	0.966873
H9	O17	0.984275
H10	O21	0.961564
O11	H12	0.996605
O11	H15	0.960338
O13	H16	0.986141
O13	H14	0.959284
O17	H18	0.958178
O19	H20	0.959688
O21	H22	0.964345

Total SCF energy

	Value	Units
Total Energy	-781.68739688	Eh
Nuclear Repulsion	668.28264258	Eh
Electronic Energy	-1449.97003946	Eh
One Electron Energy	-2415.39691049	Eh
Two Electron Energy	965.42687103	Eh
Potential Energy	-1558.70460015	Eh
Kinetic Energy	777.01720327	Eh
Virial Ratio	2.00601041

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.61774	8.43303	-0.18471
y	-6.10064	5.69060	-0.41004
z	-6.33386	5.51126	-0.82259
μ [Debye]			2.38294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68739688	Eh
Dispersion correction	-0.00806487	Eh
Final Single Point Energy	-781.62046995	Eh
Nuclear Repulsion	668.28264258	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF89_orca
B	0.752805	0.462493	0.620922
F	0.463166	0.684167	1.949050
F	0.561902	1.605824	-0.151590
F	2.049139	-0.017955	0.464198
O	-0.240490	-0.569830	0.104230
H	-0.170165	-1.488948	0.536536
H	-0.326587	-0.634466	-0.923597
H	-1.207818	2.318703	-0.258064
H	-2.486845	1.541603	-1.847260
H	1.621582	-1.215706	3.395516
O	-0.495979	-0.633616	-2.386681
H	-1.278077	-0.049869	-2.588844
O	0.074487	-2.809913	1.283856
H	0.404044	-3.528132	0.740083
H	0.267228	-0.216063	-2.793333
H	0.790629	-2.594407	1.926591
O	-2.529367	0.994319	-2.664164
H	-2.604258	1.607946	-3.396160
O	-2.160480	2.403237	-0.399882
H	-2.557235	1.980989	0.364957
O	2.063618	-1.858908	2.833772
H	2.483783	-1.314562	2.157716

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	1.377300
B1	F4	1.391357
B1	F3	1.392991
B1	O5	1.522924
O5	H7	1.033450
O5	H6	1.018141
H8	O19	0.966863
H9	O17	0.984205
H10	O21	0.961593
O11	H12	0.996648
O11	H15	0.960313
O13	H16	0.986109
O13	H14	0.959237
O17	H18	0.958105
O19	H20	0.959524
O21	H22	0.964315

Total SCF energy

	Value	Units
Total Energy	-781.68740581	Eh
Nuclear Repulsion	668.30949400	Eh
Electronic Energy	-1449.99689981	Eh
One Electron Energy	-2415.44734086	Eh
Two Electron Energy	965.45044105	Eh
Potential Energy	-1558.70552570	Eh
Kinetic Energy	777.01811988	Eh
Virial Ratio	2.00600924

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.60886	8.42921	-0.17965
y	-6.08193	5.67405	-0.40787
z	-6.31575	5.49089	-0.82486
μ [Debye]			2.38311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68740581	Eh
Dispersion correction	-0.00806526	Eh
Final Single Point Energy	-781.62047147	Eh
Nuclear Repulsion	668.309494	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF89_orca
B	0.752805	0.462493	0.620922
F	0.463166	0.684167	1.949050
F	0.561902	1.605824	-0.151590
F	2.049139	-0.017955	0.464198
O	-0.240490	-0.569830	0.104230
H	-0.170165	-1.488948	0.536536
H	-0.326587	-0.634466	-0.923597
H	-1.207818	2.318703	-0.258064
H	-2.486845	1.541603	-1.847260
H	1.621582	-1.215706	3.395516
O	-0.495979	-0.633616	-2.386681
H	-1.278077	-0.049869	-2.588844
O	0.074487	-2.809913	1.283856
H	0.404044	-3.528132	0.740083
H	0.267228	-0.216063	-2.793333
H	0.790629	-2.594407	1.926591
O	-2.529367	0.994319	-2.664164
H	-2.604258	1.607946	-3.396160
O	-2.160480	2.403237	-0.399882
H	-2.557235	1.980989	0.364957
O	2.063618	-1.858908	2.833772
H	2.483783	-1.314562	2.157716

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	1.377300
B1	F4	1.391357
B1	F3	1.392991
B1	O5	1.522924
O5	H7	1.033450
O5	H6	1.018141
H8	O19	0.966863
H9	O17	0.984205
H10	O21	0.961593
O11	H12	0.996648
O11	H15	0.960313
O13	H16	0.986109
O13	H14	0.959237
O17	H18	0.958105
O19	H20	0.959524
O21	H22	0.964315

Total SCF energy

	Value	Units
Total Energy	-781.68741042	Eh
Nuclear Repulsion	668.30949400	Eh
Electronic Energy	-1449.99690442	Eh
One Electron Energy	-2415.44778459	Eh
Two Electron Energy	965.45088018	Eh
Potential Energy	-1558.70584261	Eh
Kinetic Energy	777.01843219	Eh
Virial Ratio	2.00600884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.60886	8.42920	-0.17966
y	-6.08193	5.67403	-0.40789
z	-6.31575	5.49087	-0.82488
μ [Debye]			2.38317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68741042	Eh
Dispersion correction	-0.00806526	Eh
Final Single Point Energy	-781.62047608	Eh
Nuclear Repulsion	668.309494	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF89_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498704
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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