/9H2O/7H2O-OH-H3O-BF3/gas CONF32

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF32_orca
B	0.731632	-0.954878	1.276300
F	2.029460	-1.470705	1.022215
F	0.202831	-0.465365	0.077593
F	-0.078744	-2.028848	1.711951
O	0.758518	0.139702	2.213005
H	1.029502	-0.134382	3.091490
H	-0.737566	1.215603	1.944259
H	-0.280436	-1.453141	-2.279821
O	-1.422278	1.786231	1.544372
H	-0.730816	2.436062	0.359068
O	-2.024993	-2.365256	-0.293357
H	-2.537353	-3.157195	-0.122998
H	-2.050683	1.178904	1.120702
H	-1.336925	-2.335229	0.389921
O	0.118294	-0.818956	-2.882900
H	1.005127	-0.671349	-2.522628
O	2.168637	1.992907	-0.003934
H	2.422058	1.261835	-0.596327
H	2.060251	1.578311	0.861364
O	-3.003558	0.148206	-0.286094
H	-2.712600	-0.791196	-0.281042
H	-3.961412	0.142947	-0.324384
O	-1.354696	1.355859	-2.218878
H	-2.057162	0.935364	-1.688806
H	-0.797942	0.610088	-2.550228
O	-0.242222	2.733047	-0.497613
H	0.734402	2.479732	-0.368545
H	-0.665923	2.162415	-1.288846
O	2.703404	-0.388954	-1.466473
H	3.576688	-0.616446	-1.791279
H	2.554210	-0.924768	-0.670352

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	1.398625
B1	F2	1.419505
B1	F4	1.414183
B1	O5	1.440918
O5	H6	0.959318
H7	O9	0.976912
H8	O15	0.961707
O9	H13	0.971203
H10	O26	1.029964
O11	H12	0.958490
O11	H14	0.970159
O15	H16	0.968533
O17	H19	0.965597
O17	H18	0.974483
O20	H21	0.983442
O20	H22	0.958633
O23	H25	0.987898
O23	H24	0.975321
O26	H27	1.017163
O26	H28	1.063576
O29	H31	0.971166
O29	H30	0.959102

Total SCF energy

	Value	Units
Total Energy	-1010.56172521	Eh
Nuclear Repulsion	1124.78145294	Eh
Electronic Energy	-2135.34317815	Eh
One Electron Energy	-3642.92290410	Eh
Two Electron Energy	1507.57972595	Eh
Potential Energy	-2014.95370465	Eh
Kinetic Energy	1004.39197945	Eh
Virial Ratio	2.00614277

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.23262	6.74656	-0.48606
y	8.63002	-10.00521	-1.37520
z	-9.82375	10.10328	0.27952
μ [Debye]			3.77486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56172521	Eh
Dispersion correction	-0.01389936	Eh
Final Single Point Energy	-1010.46126737	Eh
Nuclear Repulsion	1124.78145294	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF32_orca
B	0.731695	-0.954547	1.275690
F	2.029104	-1.472127	1.022339
F	0.204028	-0.464904	0.076804
F	-0.081282	-2.026151	1.712331
O	0.760335	0.141890	2.211389
H	1.029945	-0.130746	3.090470
H	-0.738325	1.214308	1.942816
H	-0.279861	-1.452970	-2.279865
O	-1.423291	1.785980	1.545113
H	-0.730899	2.434906	0.360256
O	-2.026115	-2.366635	-0.294583
H	-2.537336	-3.158967	-0.122372
H	-2.052678	1.179486	1.121750
H	-1.336031	-2.335397	0.387224
O	0.118152	-0.819024	-2.884000
H	1.004968	-0.670815	-2.523775
O	2.169881	1.993173	-0.004028
H	2.423172	1.261346	-0.595391
H	2.063091	1.579334	0.861850
O	-3.003684	0.148644	-0.285632
H	-2.711077	-0.790834	-0.280447
H	-3.961512	0.142353	-0.325352
O	-1.354549	1.355546	-2.217689
H	-2.056322	0.933959	-1.687572
H	-0.796818	0.610451	-2.549309
O	-0.241654	2.731820	-0.496089
H	0.734410	2.476786	-0.368930
H	-0.667675	2.165027	-1.288633
O	2.701714	-0.389915	-1.466479
H	3.575465	-0.616772	-1.790754
H	2.552855	-0.924657	-0.669401

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	1.398396
B1	F2	1.419629
B1	F4	1.414186
B1	O5	1.441710
O5	H6	0.959064
H7	O9	0.976809
H8	O15	0.961915
O9	H13	0.971184
H10	O26	1.029973
O11	H12	0.958537
O11	H14	0.970594
O15	H16	0.968592
O17	H19	0.965615
O17	H18	0.974391
O20	H21	0.984004
O20	H22	0.958672
O23	H25	0.988029
O23	H24	0.975318
O26	H27	1.016815
O26	H28	1.063426
O29	H31	0.971309
O29	H30	0.959197

Total SCF energy

	Value	Units
Total Energy	-1010.56175474	Eh
Nuclear Repulsion	1124.79621866	Eh
Electronic Energy	-2135.35797340	Eh
One Electron Energy	-3642.94801183	Eh
Two Electron Energy	1507.59003843	Eh
Potential Energy	-2014.95110324	Eh
Kinetic Energy	1004.38934850	Eh
Virial Ratio	2.00614543

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.22724	6.74354	-0.48369
y	8.62655	-10.00234	-1.37579
z	-9.82132	10.10185	0.28054
μ [Debye]			3.77477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56175474	Eh
Dispersion correction	-0.01390129	Eh
Final Single Point Energy	-1010.46128335	Eh
Nuclear Repulsion	1124.79621866	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF32_orca
B	0.731272	-0.952744	1.273929
F	2.027275	-1.474834	1.021730
F	0.204922	-0.464437	0.074508
F	-0.086553	-2.018738	1.714739
O	0.764467	0.148155	2.206766
H	1.031587	-0.120862	3.087353
H	-0.740039	1.213261	1.941439
H	-0.278362	-1.452603	-2.282143
O	-1.426219	1.785598	1.546974
H	-0.731323	2.432925	0.363629
O	-2.026007	-2.369692	-0.297506
H	-2.536993	-3.161860	-0.123208
H	-2.056427	1.179585	1.124159
H	-1.336136	-2.336161	0.385176
O	0.118353	-0.817601	-2.886522
H	1.005171	-0.669526	-2.525884
O	2.173535	1.993956	-0.004357
H	2.422993	1.260512	-0.595104
H	2.068911	1.580798	0.862173
O	-3.003002	0.147826	-0.284594
H	-2.708998	-0.792023	-0.281574
H	-3.960740	0.140967	-0.328080
O	-1.354814	1.355553	-2.215354
H	-2.055825	0.933333	-1.684659
H	-0.799445	0.610208	-2.550948
O	-0.240776	2.728207	-0.492608
H	0.736074	2.479331	-0.363980
H	-0.663133	2.158520	-1.284269
O	2.698764	-0.391718	-1.465991
H	3.572886	-0.619034	-1.789261
H	2.548292	-0.926312	-0.668839

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	1.397891
B1	F2	1.419791
B1	F4	1.414035
B1	O5	1.443352
O5	H6	0.958727
H7	O9	0.976737
H8	O15	0.962229
O9	H13	0.971178
H10	O26	1.030034
O11	H12	0.958654
O11	H14	0.971134
O15	H16	0.968727
O17	H19	0.965671
O17	H18	0.974244
O20	H21	0.984766
O20	H22	0.958749
O23	H25	0.988229
O23	H24	0.975358
O26	H27	1.016228
O26	H28	1.062853
O29	H31	0.971537
O29	H30	0.959305

Total SCF energy

	Value	Units
Total Energy	-1010.56179812	Eh
Nuclear Repulsion	1124.92250070	Eh
Electronic Energy	-2135.48429882	Eh
One Electron Energy	-3643.19510589	Eh
Two Electron Energy	1507.71080706	Eh
Potential Energy	-2014.94701912	Eh
Kinetic Energy	1004.38522100	Eh
Virial Ratio	2.00614961

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.21448	6.72967	-0.48481
y	8.60955	-9.99134	-1.38179
z	-9.81375	10.09738	0.28363
μ [Debye]			3.79132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56179812	Eh
Dispersion correction	-0.01390679	Eh
Final Single Point Energy	-1010.46128854	Eh
Nuclear Repulsion	1124.9225007	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF32_orca
B	0.730048	-0.950782	1.273052
F	2.024668	-1.475591	1.020319
F	0.202800	-0.464702	0.073224
F	-0.088292	-2.014406	1.717797
O	0.766213	0.151833	2.203925
H	1.033327	-0.115895	3.085112
H	-0.740326	1.213856	1.943094
H	-0.277952	-1.453011	-2.284942
O	-1.427162	1.785175	1.548007
H	-0.731518	2.431845	0.365060
O	-2.023816	-2.370415	-0.298488
H	-2.536342	-3.161855	-0.125458
H	-2.056595	1.178442	1.124970
H	-1.337484	-2.336885	0.387248
O	0.118484	-0.816940	-2.888146
H	1.005247	-0.669208	-2.527094
O	2.175736	1.994226	-0.003255
H	2.424574	1.261011	-0.594687
H	2.070163	1.580280	0.862798
O	-3.002320	0.145534	-0.284492
H	-2.709996	-0.794381	-0.282269
H	-3.959949	0.139898	-0.329913
O	-1.354507	1.355485	-2.214169
H	-2.055078	0.932891	-1.683050
H	-0.798050	0.610837	-2.549125
O	-0.239902	2.727401	-0.490577
H	0.736343	2.475666	-0.363457
H	-0.664669	2.161305	-1.283559
O	2.698056	-0.392356	-1.465833
H	3.571844	-0.620939	-1.788848
H	2.546164	-0.927714	-0.669559

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	1.397802
B1	F2	1.419627
B1	F4	1.413780
B1	O5	1.443465
O5	H6	0.958915
H7	O9	0.976854
H8	O15	0.962083
O9	H13	0.971221
H10	O26	1.030123
O11	H12	0.958645
O11	H14	0.970778
O15	H16	0.968779
O17	H19	0.965684
O17	H18	0.974329
O20	H21	0.984326
O20	H22	0.958722
O23	H25	0.988099
O23	H24	0.975435
O26	H27	1.016162
O26	H28	1.062879
O29	H31	0.971459
O29	H30	0.959215

Total SCF energy

	Value	Units
Total Energy	-1010.56183329	Eh
Nuclear Repulsion	1125.06957029	Eh
Electronic Energy	-2135.63140358	Eh
One Electron Energy	-3643.49136146	Eh
Two Electron Energy	1507.85995788	Eh
Potential Energy	-2014.94872699	Eh
Kinetic Energy	1004.38689370	Eh
Virial Ratio	2.00614797

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.20450	6.71402	-0.49049
y	8.59606	-9.98177	-1.38571
z	-9.81312	10.09654	0.28341
μ [Debye]			3.80514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56183329	Eh
Dispersion correction	-0.01390993	Eh
Final Single Point Energy	-1010.46130042	Eh
Nuclear Repulsion	1125.06957029	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF32_orca
B	0.728366	-0.948415	1.272936
F	2.021697	-1.474897	1.018735
F	0.199841	-0.463941	0.072894
F	-0.089014	-2.011070	1.721174
O	0.767129	0.154877	2.201959
H	1.035436	-0.112932	3.082993
H	-0.739567	1.215182	1.944734
H	-0.278438	-1.452804	-2.287534
O	-1.427494	1.784708	1.548652
H	-0.731332	2.431519	0.366224
O	-2.023740	-2.370469	-0.298084
H	-2.535246	-3.162645	-0.125859
H	-2.055256	1.176591	1.125115
H	-1.336588	-2.337454	0.386287
O	0.118757	-0.816575	-2.889754
H	1.005142	-0.668603	-2.528020
O	2.175833	1.992699	-0.001920
H	2.426235	1.260393	-0.593921
H	2.069142	1.578116	0.863757
O	-3.003167	0.144088	-0.285651
H	-2.710759	-0.795251	-0.281665
H	-3.960694	0.137914	-0.331392
O	-1.354048	1.355467	-2.213554
H	-2.054025	0.931980	-1.682361
H	-0.796819	0.611712	-2.548734
O	-0.239722	2.727719	-0.489315
H	0.736661	2.475674	-0.361979
H	-0.664252	2.161263	-1.282332
O	2.697727	-0.393930	-1.467004
H	3.571642	-0.622892	-1.789136
H	2.546262	-0.927405	-0.669565

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	1.397911
B1	F2	1.419333
B1	F4	1.413599
B1	O5	1.442858
O5	H6	0.959130
H7	O9	0.976977
H8	O15	0.961884
O9	H13	0.971223
H10	O26	1.030224
O11	H12	0.958563
O11	H14	0.970377
O15	H16	0.968724
O17	H19	0.965743
O17	H18	0.974391
O20	H21	0.983807
O20	H22	0.958639
O23	H25	0.987938
O23	H24	0.975436
O26	H27	1.016398
O26	H28	1.063002
O29	H31	0.971312
O29	H30	0.959125

Total SCF energy

	Value	Units
Total Energy	-1010.56187169	Eh
Nuclear Repulsion	1125.19548132	Eh
Electronic Energy	-2135.75735301	Eh
One Electron Energy	-3643.74101571	Eh
Two Electron Energy	1507.98366270	Eh
Potential Energy	-2014.95173388	Eh
Kinetic Energy	1004.38986220	Eh
Virial Ratio	2.00614503

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.18215	6.69829	-0.48387
y	8.57916	-9.96750	-1.38833
z	-9.81417	10.10042	0.28625
μ [Debye]			3.80722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56187169	Eh
Dispersion correction	-0.01391292	Eh
Final Single Point Energy	-1010.46131023	Eh
Nuclear Repulsion	1125.19548132	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF32_orca
B	0.728156	-0.946520	1.272796
F	2.020890	-1.473681	1.017262
F	0.198133	-0.463336	0.072814
F	-0.088659	-2.008232	1.723891
O	0.768773	0.158006	2.200104
H	1.037764	-0.109463	3.081003
H	-0.739450	1.214664	1.944722
H	-0.278486	-1.452638	-2.289969
O	-1.427487	1.784606	1.549448
H	-0.731412	2.431649	0.367236
O	-2.023430	-2.372042	-0.298486
H	-2.534933	-3.164151	-0.125994
H	-2.055837	1.176988	1.126155
H	-1.337770	-2.337378	0.387242
O	0.119583	-0.815483	-2.890650
H	1.006095	-0.669103	-2.528656
O	2.175767	1.991719	-0.000041
H	2.426162	1.260372	-0.593065
H	2.067759	1.575877	0.864917
O	-3.003330	0.143049	-0.285681
H	-2.710636	-0.796256	-0.284439
H	-3.960810	0.136768	-0.333023
O	-1.353856	1.355737	-2.212370
H	-2.053791	0.931799	-1.681473
H	-0.797182	0.612184	-2.548843
O	-0.239274	2.727888	-0.488073
H	0.736920	2.475193	-0.360481
H	-0.663641	2.161369	-1.281092
O	2.698233	-0.394125	-1.467232
H	3.571517	-0.625894	-1.789150
H	2.543938	-0.928944	-0.671192

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	1.397980
B1	F2	1.419281
B1	F4	1.413473
B1	O5	1.442750
O5	H6	0.959103
H7	O9	0.976970
H8	O15	0.961896
O9	H13	0.971185
H10	O26	1.030296
O11	H12	0.958554
O11	H14	0.970337
O15	H16	0.968695
O17	H19	0.965786
O17	H18	0.974291
O20	H21	0.983852
O20	H22	0.958670
O23	H25	0.987912
O23	H24	0.975440
O26	H27	1.016410
O26	H28	1.062972
O29	H31	0.971349
O29	H30	0.959152

Total SCF energy

	Value	Units
Total Energy	-1010.56190153	Eh
Nuclear Repulsion	1125.26496962	Eh
Electronic Energy	-2135.82687115	Eh
One Electron Energy	-3643.88027212	Eh
Two Electron Energy	1508.05340097	Eh
Potential Energy	-2014.95233193	Eh
Kinetic Energy	1004.39043039	Eh
Virial Ratio	2.00614449

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.18205	6.69276	-0.48929
y	8.55987	-9.95541	-1.39554
z	-9.82030	10.10306	0.28276
μ [Debye]			3.82698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56190153	Eh
Dispersion correction	-0.01391499	Eh
Final Single Point Energy	-1010.46131528	Eh
Nuclear Repulsion	1125.26496962	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF32_orca
B	0.728784	-0.946221	1.272620
F	2.021686	-1.473066	1.016676
F	0.197658	-0.464162	0.072630
F	-0.087528	-2.007558	1.725201
O	0.769765	0.159538	2.198869
H	1.039165	-0.107178	3.079783
H	-0.739376	1.215141	1.944251
H	-0.277912	-1.452834	-2.290842
O	-1.427885	1.784975	1.549667
H	-0.731660	2.432212	0.367652
O	-2.023503	-2.373328	-0.299090
H	-2.535258	-3.165231	-0.126188
H	-2.056343	1.177254	1.126826
H	-1.338912	-2.337613	0.387762
O	0.119875	-0.815181	-2.891278
H	1.006391	-0.668563	-2.529308
O	2.175147	1.990886	0.001154
H	2.425604	1.259979	-0.592215
H	2.066132	1.574309	0.865675
O	-3.003481	0.142758	-0.287109
H	-2.710688	-0.796691	-0.282880
H	-3.960988	0.136422	-0.334497
O	-1.353459	1.356314	-2.211953
H	-2.053557	0.932377	-1.681298
H	-0.796860	0.612762	-2.548615
O	-0.239095	2.728181	-0.487504
H	0.736924	2.475090	-0.359543
H	-0.663221	2.161639	-1.280444
O	2.697647	-0.395297	-1.467849
H	3.570992	-0.627326	-1.789568
H	2.543658	-0.928969	-0.670898

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	1.398017
B1	F2	1.419390
B1	F4	1.413376
B1	O5	1.443024
O5	H6	0.959022
H7	O9	0.976961
H8	O15	0.961956
O9	H13	0.971122
H10	O26	1.030296
O11	H12	0.958592
O11	H14	0.970415
O15	H16	0.968726
O17	H19	0.965825
O17	H18	0.974187
O20	H21	0.984027
O20	H22	0.958700
O23	H25	0.987934
O23	H24	0.975425
O26	H27	1.016387
O26	H28	1.062829
O29	H31	0.971416
O29	H30	0.959204

Total SCF energy

	Value	Units
Total Energy	-1010.56188443	Eh
Nuclear Repulsion	1125.23121580	Eh
Electronic Energy	-2135.79310024	Eh
One Electron Energy	-3643.81054602	Eh
Two Electron Energy	1508.01744578	Eh
Potential Energy	-2014.95081024	Eh
Kinetic Energy	1004.38892580	Eh
Virial Ratio	2.00614598

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.18778	6.69585	-0.49193
y	8.55876	-9.95379	-1.39503
z	-9.81767	10.10519	0.28753
μ [Debye]			3.83025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56188443	Eh
Dispersion correction	-0.01391487	Eh
Final Single Point Energy	-1010.46130048	Eh
Nuclear Repulsion	1125.2312158	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF32_orca
B	0.729926	-0.947397	1.272794
F	2.023770	-1.472664	1.017548
F	0.199109	-0.464786	0.072870
F	-0.085778	-2.009912	1.723600
O	0.769077	0.157909	2.200005
H	1.038432	-0.108969	3.080836
H	-0.739301	1.216078	1.944169
H	-0.277799	-1.452775	-2.289493
O	-1.427742	1.785769	1.549292
H	-0.731762	2.433081	0.366929
O	-2.024811	-2.373100	-0.298093
H	-2.535844	-3.165430	-0.124860
H	-2.055986	1.177821	1.126560
H	-1.337911	-2.338425	0.386519
O	0.119690	-0.815707	-2.890779
H	1.006236	-0.668447	-2.529056
O	2.173886	1.990813	0.000829
H	2.424741	1.259587	-0.591926
H	2.065257	1.574795	0.865682
O	-3.003634	0.143460	-0.286619
H	-2.711363	-0.796232	-0.284702
H	-3.961148	0.137711	-0.334231
O	-1.353511	1.356457	-2.212389
H	-2.053557	0.932692	-1.681535
H	-0.796438	0.612882	-2.548304
O	-0.239536	2.728860	-0.488380
H	0.736490	2.475679	-0.360315
H	-0.663680	2.162142	-1.281118
O	2.697269	-0.395810	-1.467900
H	3.570851	-0.626514	-1.789967
H	2.544773	-0.928957	-0.670267

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	1.398034
B1	F2	1.419538
B1	F4	1.413343
B1	O5	1.443244
O5	H6	0.958978
H7	O9	0.976948
H8	O15	0.961976
O9	H13	0.971079
H10	O26	1.030206
O11	H12	0.958619
O11	H14	0.970426
O15	H16	0.968758
O17	H19	0.965837
O17	H18	0.974155
O20	H21	0.984097
O20	H22	0.958714
O23	H25	0.987964
O23	H24	0.975422
O26	H27	1.016429
O26	H28	1.062780
O29	H31	0.971452
O29	H30	0.959217

Total SCF energy

	Value	Units
Total Energy	-1010.56187578	Eh
Nuclear Repulsion	1125.12055935	Eh
Electronic Energy	-2135.68243513	Eh
One Electron Energy	-3643.58956244	Eh
Two Electron Energy	1507.90712731	Eh
Potential Energy	-2014.95048877	Eh
Kinetic Energy	1004.38861299	Eh
Virial Ratio	2.00614629

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.19801	6.70776	-0.49024
y	8.56929	-9.96073	-1.39144
z	-9.81853	10.10425	0.28572
μ [Debye]			3.81953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56187578	Eh
Dispersion correction	-0.013912	Eh
Final Single Point Energy	-1010.46131971	Eh
Nuclear Repulsion	1125.12055935	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF32_orca
B	0.729791	-0.947346	1.272692
F	2.023264	-1.473297	1.017171
F	0.198826	-0.465291	0.072637
F	-0.085778	-2.009342	1.724708
O	0.769986	0.158425	2.199252
H	1.039566	-0.108105	3.080231
H	-0.739365	1.215802	1.944358
H	-0.278013	-1.452565	-2.290613
O	-1.427683	1.785675	1.549517
H	-0.731944	2.433237	0.367041
O	-2.024693	-2.372967	-0.297782
H	-2.535720	-3.165374	-0.125087
H	-2.055873	1.177928	1.126371
H	-1.338061	-2.338633	0.386920
O	0.120165	-0.814929	-2.890764
H	1.006687	-0.668993	-2.528484
O	2.173711	1.990880	0.001447
H	2.424903	1.260152	-0.591858
H	2.064683	1.574129	0.865920
O	-3.003907	0.143303	-0.286928
H	-2.711318	-0.796082	-0.284205
H	-3.961359	0.137074	-0.334907
O	-1.353529	1.356422	-2.212277
H	-2.053348	0.932171	-1.681474
H	-0.796459	0.613145	-2.548725
O	-0.239675	2.729151	-0.488171
H	0.736437	2.475996	-0.359994
H	-0.663757	2.162425	-1.281037
O	2.697694	-0.395291	-1.467513
H	3.570788	-0.627417	-1.789734
H	2.543687	-0.929672	-0.671013

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	1.398010
B1	F2	1.419503
B1	F4	1.413261
B1	O5	1.443211
O5	H6	0.959081
H7	O9	0.976953
H8	O15	0.961929
O9	H13	0.971098
H10	O26	1.030185
O11	H12	0.958583
O11	H14	0.970288
O15	H16	0.968744
O17	H19	0.965858
O17	H18	0.974203
O20	H21	0.983900
O20	H22	0.958674
O23	H25	0.987920
O23	H24	0.975442
O26	H27	1.016519
O26	H28	1.062855
O29	H31	0.971439
O29	H30	0.959167

Total SCF energy

	Value	Units
Total Energy	-1010.56188075	Eh
Nuclear Repulsion	1125.12593247	Eh
Electronic Energy	-2135.68781322	Eh
One Electron Energy	-3643.60126067	Eh
Two Electron Energy	1507.91344744	Eh
Potential Energy	-2014.95103220	Eh
Kinetic Energy	1004.38915145	Eh
Virial Ratio	2.00614575

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.19788	6.70553	-0.49235
y	8.56719	-9.96204	-1.39484
z	-9.82122	10.10407	0.28285
μ [Debye]			3.82792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56188075	Eh
Dispersion correction	-0.01391196	Eh
Final Single Point Energy	-1010.46132122	Eh
Nuclear Repulsion	1125.12593247	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF32_orca
B	0.729791	-0.947346	1.272692
F	2.023264	-1.473297	1.017171
F	0.198826	-0.465291	0.072637
F	-0.085778	-2.009342	1.724708
O	0.769986	0.158425	2.199252
H	1.039566	-0.108105	3.080231
H	-0.739365	1.215802	1.944358
H	-0.278013	-1.452565	-2.290613
O	-1.427683	1.785675	1.549517
H	-0.731944	2.433237	0.367041
O	-2.024693	-2.372967	-0.297782
H	-2.535720	-3.165374	-0.125087
H	-2.055873	1.177928	1.126371
H	-1.338061	-2.338633	0.386920
O	0.120165	-0.814929	-2.890764
H	1.006687	-0.668993	-2.528484
O	2.173711	1.990880	0.001447
H	2.424903	1.260152	-0.591858
H	2.064683	1.574129	0.865920
O	-3.003907	0.143303	-0.286928
H	-2.711318	-0.796082	-0.284205
H	-3.961359	0.137074	-0.334907
O	-1.353529	1.356422	-2.212277
H	-2.053348	0.932171	-1.681474
H	-0.796459	0.613145	-2.548725
O	-0.239675	2.729151	-0.488171
H	0.736437	2.475996	-0.359994
H	-0.663757	2.162425	-1.281037
O	2.697694	-0.395291	-1.467513
H	3.570788	-0.627417	-1.789734
H	2.543687	-0.929672	-0.671013

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	1.398010
B1	F2	1.419503
B1	F4	1.413261
B1	O5	1.443211
O5	H6	0.959081
H7	O9	0.976953
H8	O15	0.961929
O9	H13	0.971098
H10	O26	1.030185
O11	H12	0.958583
O11	H14	0.970288
O15	H16	0.968744
O17	H19	0.965858
O17	H18	0.974203
O20	H21	0.983900
O20	H22	0.958674
O23	H25	0.987920
O23	H24	0.975442
O26	H27	1.016519
O26	H28	1.062855
O29	H31	0.971439
O29	H30	0.959167

Total SCF energy

	Value	Units
Total Energy	-1010.56187326	Eh
Nuclear Repulsion	1125.12593247	Eh
Electronic Energy	-2135.68780573	Eh
One Electron Energy	-3643.60108058	Eh
Two Electron Energy	1507.91327485	Eh
Potential Energy	-2014.95094835	Eh
Kinetic Energy	1004.38907510	Eh
Virial Ratio	2.00614582

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.19788	6.70562	-0.49227
y	8.56719	-9.96184	-1.39464
z	-9.82122	10.10422	0.28300
μ [Debye]			3.82744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56187326	Eh
Dispersion correction	-0.01391196	Eh
Final Single Point Energy	-1010.46131373	Eh
Nuclear Repulsion	1125.12593247	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497712
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