/7H2O/7H2O-BF3/gas CONF18

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF18_orca
O	0.621037	1.385000	1.820148
H	1.204242	0.571080	1.974007
H	0.977693	1.835903	0.920252
H	1.387958	-1.457806	1.802255
O	2.655559	-0.280544	-0.794353
H	2.049884	-0.925502	-1.244775
O	-1.629698	0.468915	1.174476
H	-0.323202	1.030273	1.611755
H	3.535616	-0.437022	-1.143334
H	-2.282819	0.399573	1.875315
O	2.048632	-0.760347	1.865941
H	2.420217	-0.681863	0.963514
O	-0.876015	2.390507	-1.687891
H	-1.216547	1.492485	-1.538640
H	-1.517556	2.974548	-1.278194
O	1.418523	2.265325	-0.335691
H	0.622104	2.390880	-0.911410
H	1.924689	1.520536	-0.703867
O	0.940018	-2.043798	-1.760701
H	0.362076	-1.690536	-2.443967
H	0.356893	-2.127633	-0.989764
B	-1.710676	-0.663032	0.244690
F	-1.539843	-0.175699	-1.074254
F	-0.631481	-1.563154	0.495038
F	-2.908198	-1.324044	0.362728

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.013048
O1	H3	1.067862
O1	H8	1.029974
H4	O11	0.962806
O5	H6	0.992821
O5	H9	0.959569
O7	H10	0.960495
O7	B22	1.467094
O11	H12	0.979086
O13	H15	0.959443
O13	H14	0.971947
O16	H18	0.972866
O16	H17	0.990707
O19	H21	0.970261
O19	H20	0.962114
B22	F24	1.427430
B22	F25	1.372927
B22	F23	1.416436

Total SCF energy

	Value	Units
Total Energy	-857.98506072	Eh
Nuclear Repulsion	821.51837007	Eh
Electronic Energy	-1679.50343078	Eh
One Electron Energy	-2826.19219545	Eh
Two Electron Energy	1146.68876466	Eh
Potential Energy	-1710.76655254	Eh
Kinetic Energy	852.78149182	Eh
Virial Ratio	2.00610188

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.11944	-15.24069	0.87875
y	8.26351	-7.87063	0.39288
z	-1.11508	0.88141	-0.23367
μ [Debye]			2.51773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98506072	Eh
Dispersion correction	-0.01030245	Eh
Final Single Point Energy	-857.90371235	Eh
Nuclear Repulsion	821.51837007	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF18_orca
O	0.617833	1.384717	1.820471
H	1.200883	0.569081	1.972643
H	0.974367	1.835820	0.920502
H	1.388733	-1.460101	1.805811
O	2.653356	-0.281777	-0.794757
H	2.043485	-0.922553	-1.245177
O	-1.634854	0.473377	1.172338
H	-0.327347	1.030961	1.613226
H	3.531161	-0.440031	-1.148183
H	-2.290861	0.399709	1.869081
O	2.045526	-0.759021	1.867071
H	2.417664	-0.681918	0.965100
O	-0.870966	2.387705	-1.688448
H	-1.217363	1.492214	-1.539531
H	-1.509004	2.975392	-1.278725
O	1.421296	2.262758	-0.334899
H	0.624973	2.388456	-0.910594
H	1.925822	1.516535	-0.702218
O	0.934285	-2.039431	-1.762858
H	0.360146	-1.687985	-2.448516
H	0.348372	-2.117610	-0.994398
B	-1.704407	-0.663307	0.247924
F	-1.537388	-0.181899	-1.074041
F	-0.614065	-1.548683	0.501304
F	-2.892534	-1.338358	0.370161

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.014084
O1	H3	1.067968
O1	H8	1.030271
H4	O11	0.962623
O5	H6	0.992681
O5	H9	0.959425
O7	H10	0.959804
O7	B22	1.466775
O11	H12	0.978766
O13	H15	0.959344
O13	H14	0.971633
O16	H18	0.972789
O16	H17	0.990634
O19	H21	0.969503
O19	H20	0.960873
B22	F24	1.427213
B22	F25	1.371963
B22	F23	1.416771

Total SCF energy

	Value	Units
Total Energy	-857.98536590	Eh
Nuclear Repulsion	822.26159190	Eh
Electronic Energy	-1680.24695780	Eh
One Electron Energy	-2827.68043861	Eh
Two Electron Energy	1147.43348081	Eh
Potential Energy	-1710.77667272	Eh
Kinetic Energy	852.79130682	Eh
Virial Ratio	2.00609066

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.02688	-15.17384	0.85304
y	8.27535	-7.88283	0.39252
z	-1.15556	0.91254	-0.24302
μ [Debye]			2.46543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9853659	Eh
Dispersion correction	-0.01031934	Eh
Final Single Point Energy	-857.90377204	Eh
Nuclear Repulsion	822.2615919	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF18_orca
O	0.603111	1.381657	1.822838
H	1.177023	0.554035	1.971524
H	0.971333	1.828891	0.925663
H	1.392701	-1.462529	1.823178
O	2.638887	-0.286581	-0.802557
H	2.022158	-0.922608	-1.249762
O	-1.659332	0.491910	1.162685
H	-0.348030	1.042819	1.615232
H	3.511867	-0.449394	-1.165073
H	-2.329975	0.403038	1.842469
O	2.037518	-0.749776	1.872667
H	2.407066	-0.679141	0.969994
O	-0.851846	2.380705	-1.692746
H	-1.214000	1.491815	-1.546826
H	-1.477475	2.977934	-1.277789
O	1.430578	2.250865	-0.330389
H	0.637817	2.368183	-0.912486
H	1.937505	1.501568	-0.688558
O	0.906024	-2.021221	-1.780453
H	0.337333	-1.669807	-2.467355
H	0.322865	-2.075787	-1.008911
B	-1.675128	-0.665672	0.261501
F	-1.529367	-0.205739	-1.072406
F	-0.536637	-1.487682	0.531095
F	-2.822865	-1.403396	0.399793

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.018057
O1	H3	1.067955
O1	H8	1.030816
H4	O11	0.962421
O5	H6	0.992410
O5	H9	0.959177
O7	H10	0.959045
O7	B22	1.467099
O11	H12	0.977944
O13	H15	0.959314
O13	H14	0.970862
O16	H18	0.972988
O16	H17	0.990490
O19	H21	0.968674
O19	H20	0.958507
B22	F24	1.429875
B22	F25	1.371372
B22	F23	1.418482

Total SCF energy

	Value	Units
Total Energy	-857.98617646	Eh
Nuclear Repulsion	824.92771879	Eh
Electronic Energy	-1682.91389525	Eh
One Electron Energy	-2833.01890908	Eh
Two Electron Energy	1150.10501382	Eh
Potential Energy	-1710.78019306	Eh
Kinetic Energy	852.79401660	Eh
Virial Ratio	2.00608841

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.63703	-14.87017	0.76687
y	8.32544	-7.93809	0.38735
z	-1.30903	1.05047	-0.25856
μ [Debye]			2.28052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98617646	Eh
Dispersion correction	-0.0103883	Eh
Final Single Point Energy	-857.90360626	Eh
Nuclear Repulsion	824.92771879	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF18_orca
O	0.606923	1.381954	1.822858
H	1.189424	0.561878	1.971243
H	0.967019	1.831487	0.924003
H	1.392023	-1.457067	1.820535
O	2.643713	-0.285655	-0.800361
H	2.025512	-0.916422	-1.253922
O	-1.651968	0.483484	1.165334
H	-0.340469	1.033977	1.618081
H	3.517096	-0.447622	-1.162664
H	-2.322560	0.404685	1.847149
O	2.042811	-0.750083	1.873513
H	2.411507	-0.678165	0.970204
O	-0.855169	2.382159	-1.693391
H	-1.210379	1.490579	-1.546354
H	-1.484579	2.975334	-1.278360
O	1.429401	2.252674	-0.330414
H	0.636859	2.375852	-0.911662
H	1.933111	1.502079	-0.690892
O	0.913248	-2.023976	-1.778255
H	0.338601	-1.670945	-2.461670
H	0.334344	-2.088011	-1.003465
B	-1.684850	-0.667579	0.258102
F	-1.530890	-0.201868	-1.071758
F	-0.564918	-1.512703	0.524485
F	-2.846682	-1.381968	0.390982

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.016784
O1	H3	1.067562
O1	H8	1.029841
H4	O11	0.962371
O5	H6	0.992853
O5	H9	0.959320
O7	H10	0.959570
O7	B22	1.465980
O11	H12	0.978303
O13	H15	0.959304
O13	H14	0.970932
O16	H18	0.973171
O16	H17	0.990528
O19	H21	0.969293
O19	H20	0.960159
B22	F24	1.428090
B22	F25	1.370351
B22	F23	1.417434

Total SCF energy

	Value	Units
Total Energy	-857.98600953	Eh
Nuclear Repulsion	824.00032277	Eh
Electronic Energy	-1681.98633230	Eh
One Electron Energy	-2831.15515117	Eh
Two Electron Energy	1149.16881887	Eh
Potential Energy	-1710.78275444	Eh
Kinetic Energy	852.79674490	Eh
Virial Ratio	2.00608500

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.76633	-14.97189	0.79443
y	8.34055	-7.94094	0.39960
z	-1.27288	1.01797	-0.25491
μ [Debye]			2.35139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98600953	Eh
Dispersion correction	-0.0103646	Eh
Final Single Point Energy	-857.90377194	Eh
Nuclear Repulsion	824.00032277	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF18_orca
O	0.605403	1.382012	1.824212
H	1.187598	0.561669	1.973645
H	0.967953	1.830131	0.925961
H	1.394296	-1.454210	1.823893
O	2.641453	-0.285115	-0.802525
H	2.024662	-0.916686	-1.256907
O	-1.653460	0.482098	1.164534
H	-0.341983	1.036006	1.618926
H	3.515295	-0.446232	-1.164097
H	-2.328368	0.407392	1.842742
O	2.044669	-0.746483	1.874647
H	2.412248	-0.677126	0.970622
O	-0.852106	2.380849	-1.695579
H	-1.206832	1.489282	-1.548263
H	-1.480872	2.973844	-1.279272
O	1.431193	2.250408	-0.328950
H	0.639946	2.374870	-0.911526
H	1.934515	1.499020	-0.688878
O	0.908696	-2.019187	-1.782766
H	0.329615	-1.663952	-2.461753
H	0.334571	-2.087734	-1.004696
B	-1.683564	-0.670345	0.259456
F	-1.529855	-0.206230	-1.070855
F	-0.562053	-1.512907	0.528240
F	-2.843883	-1.387285	0.392519

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.016978
O1	H3	1.067290
O1	H8	1.029273
H4	O11	0.962517
O5	H6	0.992863
O5	H9	0.959319
O7	H10	0.959712
O7	B22	1.465673
O11	H12	0.978359
O13	H15	0.959323
O13	H14	0.970785
O16	H18	0.973378
O16	H17	0.990433
O19	H20	0.960495
O19	H21	0.969387
B22	F24	1.428266
B22	F25	1.370419
B22	F23	1.417306

Total SCF energy

	Value	Units
Total Energy	-857.98603875	Eh
Nuclear Repulsion	824.04884668	Eh
Electronic Energy	-1682.03488542	Eh
One Electron Energy	-2831.26025964	Eh
Two Electron Energy	1149.22537421	Eh
Potential Energy	-1710.78081465	Eh
Kinetic Energy	852.79477590	Eh
Virial Ratio	2.00608735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.75021	-14.95497	0.79524
y	8.36719	-7.96349	0.40370
z	-1.28340	1.03393	-0.24947
μ [Debye]			2.35389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98603875	Eh
Dispersion correction	-0.01036552	Eh
Final Single Point Energy	-857.9037877	Eh
Nuclear Repulsion	824.04884668	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF18_orca
O	0.600373	1.382683	1.829745
H	1.187688	0.565355	1.980548
H	0.965239	1.827647	0.931992
H	1.400362	-1.443809	1.833856
O	2.635061	-0.284624	-0.807493
H	2.012683	-0.906697	-1.268940
O	-1.658600	0.477067	1.161712
H	-0.344667	1.036367	1.625543
H	3.506573	-0.444920	-1.175661
H	-2.349862	0.418807	1.825863
O	2.050223	-0.734972	1.881118
H	2.413748	-0.668965	0.975206
O	-0.839884	2.375390	-1.703600
H	-1.192505	1.483505	-1.556214
H	-1.468274	2.966927	-1.284619
O	1.438927	2.241686	-0.322862
H	0.654189	2.366156	-0.913215
H	1.942799	1.486359	-0.676117
O	0.893449	-2.002392	-1.799619
H	0.298915	-1.634791	-2.460350
H	0.335729	-2.087578	-1.010628
B	-1.679203	-0.680816	0.264555
F	-1.527705	-0.223146	-1.068185
F	-0.551554	-1.513877	0.542175
F	-2.834543	-1.407244	0.398558

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.017696
O1	H3	1.066340
O1	H8	1.027002
H4	O11	0.962810
O5	H6	0.993611
O5	H9	0.959571
O7	H10	0.960382
O7	B22	1.464926
O11	H12	0.978358
O13	H15	0.959341
O13	H14	0.970321
O16	H18	0.974266
O16	H17	0.989860
O19	H20	0.961856
O19	H21	0.969956
B22	F24	1.429215
B22	F25	1.371300
B22	F23	1.417254

Total SCF energy

	Value	Units
Total Energy	-857.98607844	Eh
Nuclear Repulsion	824.08722293	Eh
Electronic Energy	-1682.07330137	Eh
One Electron Energy	-2831.34607526	Eh
Two Electron Energy	1149.27277389	Eh
Potential Energy	-1710.76855037	Eh
Kinetic Energy	852.78247193	Eh
Virial Ratio	2.00610192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.69045	-14.89793	0.79252
y	8.47756	-8.04894	0.42862
z	-1.33273	1.09100	-0.24173
μ [Debye]			2.37116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98607844	Eh
Dispersion correction	-0.01037118	Eh
Final Single Point Energy	-857.90379115	Eh
Nuclear Repulsion	824.08722293	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF18_orca
O	0.601755	1.383496	1.830449
H	1.187807	0.565693	1.981931
H	0.967322	1.828141	0.932667
H	1.401051	-1.443636	1.833060
O	2.634610	-0.282587	-0.808071
H	2.014817	-0.909329	-1.265953
O	-1.656047	0.475161	1.162385
H	-0.343046	1.037264	1.625190
H	3.506786	-0.441590	-1.174995
H	-2.347239	0.419741	1.826221
O	2.051189	-0.735030	1.880045
H	2.414466	-0.669256	0.974084
O	-0.839772	2.373445	-1.704262
H	-1.192686	1.481822	-1.555819
H	-1.469245	2.965420	-1.287517
O	1.439332	2.242231	-0.322436
H	0.653907	2.368269	-0.911190
H	1.941732	1.486691	-0.677142
O	0.894231	-2.001866	-1.799819
H	0.298683	-1.630677	-2.457111
H	0.336828	-2.092010	-1.011574
B	-1.681385	-0.681581	0.264068
F	-1.528769	-0.223566	-1.068552
F	-0.557177	-1.519130	0.540163
F	-2.839989	-1.402995	0.397545

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.017450
O1	H3	1.066471
O1	H8	1.026965
H4	O11	0.962813
O5	H6	0.993280
O5	H9	0.959482
O7	H10	0.959946
O7	B22	1.464810
O11	H12	0.978295
O13	H15	0.959347
O13	H14	0.970348
O16	H18	0.974199
O16	H17	0.989651
O19	H20	0.961505
O19	H21	0.969616
B22	F24	1.428832
B22	F25	1.371356
B22	F23	1.417373

Total SCF energy

	Value	Units
Total Energy	-857.98604076	Eh
Nuclear Repulsion	823.93598340	Eh
Electronic Energy	-1681.92202417	Eh
One Electron Energy	-2831.04297201	Eh
Two Electron Energy	1149.12094785	Eh
Potential Energy	-1710.77283372	Eh
Kinetic Energy	852.78679295	Eh
Virial Ratio	2.00609677

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.71914	-14.91995	0.79919
y	8.48315	-8.05283	0.43032
z	-1.32110	1.08494	-0.23616
μ [Debye]			2.38395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98604076	Eh
Dispersion correction	-0.01036706	Eh
Final Single Point Energy	-857.9038217	Eh
Nuclear Repulsion	823.9359834	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF18_orca
O	0.604280	1.385048	1.831307
H	1.188398	0.566120	1.982373
H	0.969514	1.830288	0.932953
H	1.399547	-1.446963	1.830634
O	2.634317	-0.280752	-0.805997
H	2.013171	-0.907187	-1.262213
O	-1.651816	0.474786	1.162882
H	-0.340304	1.037572	1.624773
H	3.505248	-0.438047	-1.176392
H	-2.342793	0.421388	1.825915
O	2.049126	-0.738109	1.878544
H	2.414216	-0.671409	0.973628
O	-0.839631	2.368911	-1.704616
H	-1.194761	1.478370	-1.554410
H	-1.470860	2.962954	-1.293430
O	1.439729	2.243685	-0.321957
H	0.653059	2.369522	-0.908732
H	1.940701	1.487731	-0.677477
O	0.896754	-2.002070	-1.799084
H	0.302131	-1.623398	-2.451420
H	0.337558	-2.098397	-1.013881
B	-1.682617	-0.681472	0.263847
F	-1.530495	-0.224303	-1.069806
F	-0.561029	-1.522393	0.537100
F	-2.844279	-1.397754	0.398832

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.017181
O1	H3	1.067087
O1	H8	1.027441
H4	O11	0.962664
O5	H6	0.993165
O5	H9	0.959403
O7	H10	0.959121
O7	B22	1.464973
O11	H12	0.978066
O13	H15	0.959381
O13	H14	0.970434
O16	H18	0.974081
O16	H17	0.989439
O19	H20	0.960474
O19	H21	0.968774
B22	F24	1.428207
B22	F25	1.371401
B22	F23	1.418018

Total SCF energy

	Value	Units
Total Energy	-857.98604820	Eh
Nuclear Repulsion	823.93718608	Eh
Electronic Energy	-1681.92323428	Eh
One Electron Energy	-2831.03874580	Eh
Two Electron Energy	1149.11551152	Eh
Potential Energy	-1710.77943279	Eh
Kinetic Energy	852.79338459	Eh
Virial Ratio	2.00608901

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.73663	-14.93830	0.79833
y	8.48509	-8.05093	0.43417
z	-1.31690	1.07812	-0.23878
μ [Debye]			2.38827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9860482	Eh
Dispersion correction	-0.01036796	Eh
Final Single Point Energy	-857.90384734	Eh
Nuclear Repulsion	823.93718608	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF18_orca
O	0.604674	1.385741	1.833109
H	1.190058	0.567422	1.983069
H	0.968563	1.831526	0.934184
H	1.398209	-1.446899	1.831413
O	2.631724	-0.279381	-0.806558
H	2.010903	-0.906492	-1.262263
O	-1.650378	0.474755	1.161724
H	-0.339125	1.036285	1.626931
H	3.502097	-0.434600	-1.178978
H	-2.346216	0.426081	1.820414
O	2.048268	-0.738615	1.879477
H	2.412801	-0.670924	0.974485
O	-0.836487	2.363987	-1.706707
H	-1.192476	1.474061	-1.555082
H	-1.468669	2.959398	-1.299022
O	1.441282	2.242999	-0.320053
H	0.655649	2.366529	-0.908573
H	1.942992	1.486088	-0.673060
O	0.893536	-1.997195	-1.804472
H	0.294498	-1.609417	-2.448063
H	0.339065	-2.101300	-1.016631
B	-1.680927	-0.683593	0.265423
F	-1.530330	-0.229477	-1.069921
F	-0.558532	-1.522631	0.539425
F	-2.842007	-1.400217	0.403118

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.017255
O1	H3	1.067336
O1	H8	1.027320
H4	O11	0.962576
O5	H6	0.993154
O5	H9	0.959343
O7	H10	0.959392
O7	B22	1.464943
O11	H12	0.977996
O13	H15	0.959362
O13	H14	0.970405
O16	H18	0.974290
O16	H17	0.989361
O19	H20	0.960951
O19	H21	0.969004
B22	F24	1.427877
B22	F25	1.371356
B22	F23	1.418466

Total SCF energy

	Value	Units
Total Energy	-857.98611241	Eh
Nuclear Repulsion	824.07611383	Eh
Electronic Energy	-1682.06222624	Eh
One Electron Energy	-2831.31278210	Eh
Two Electron Energy	1149.25055586	Eh
Potential Energy	-1710.77708836	Eh
Kinetic Energy	852.79097594	Eh
Virial Ratio	2.00609192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.71954	-14.92511	0.79443
y	8.51019	-8.06900	0.44118
z	-1.33066	1.09328	-0.23738
μ [Debye]			2.38729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98611241	Eh
Dispersion correction	-0.01037343	Eh
Final Single Point Energy	-857.90385117	Eh
Nuclear Repulsion	824.07611383	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF18_orca
O	0.604674	1.385741	1.833109
H	1.190058	0.567422	1.983069
H	0.968563	1.831526	0.934184
H	1.398209	-1.446899	1.831413
O	2.631724	-0.279381	-0.806558
H	2.010903	-0.906492	-1.262263
O	-1.650378	0.474755	1.161724
H	-0.339125	1.036285	1.626931
H	3.502097	-0.434600	-1.178978
H	-2.346216	0.426081	1.820414
O	2.048268	-0.738615	1.879477
H	2.412801	-0.670924	0.974485
O	-0.836487	2.363987	-1.706707
H	-1.192476	1.474061	-1.555082
H	-1.468669	2.959398	-1.299022
O	1.441282	2.242999	-0.320053
H	0.655649	2.366529	-0.908573
H	1.942992	1.486088	-0.673060
O	0.893536	-1.997195	-1.804472
H	0.294498	-1.609417	-2.448063
H	0.339065	-2.101300	-1.016631
B	-1.680927	-0.683593	0.265423
F	-1.530330	-0.229477	-1.069921
F	-0.558532	-1.522631	0.539425
F	-2.842007	-1.400217	0.403118

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.017255
O1	H3	1.067336
O1	H8	1.027320
H4	O11	0.962576
O5	H6	0.993154
O5	H9	0.959343
O7	H10	0.959392
O7	B22	1.464943
O11	H12	0.977996
O13	H15	0.959362
O13	H14	0.970405
O16	H18	0.974290
O16	H17	0.989361
O19	H20	0.960951
O19	H21	0.969004
B22	F24	1.427877
B22	F25	1.371356
B22	F23	1.418466

Total SCF energy

	Value	Units
Total Energy	-857.98610313	Eh
Nuclear Repulsion	824.07611383	Eh
Electronic Energy	-1682.06221695	Eh
One Electron Energy	-2831.31232238	Eh
Two Electron Energy	1149.25010542	Eh
Potential Energy	-1710.77651944	Eh
Kinetic Energy	852.79041631	Eh
Virial Ratio	2.00609257

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.71954	-14.92504	0.79450
y	8.51019	-8.06903	0.44115
z	-1.33066	1.09322	-0.23744
μ [Debye]			2.38743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98610313	Eh
Dispersion correction	-0.01037343	Eh
Final Single Point Energy	-857.90384188	Eh
Nuclear Repulsion	824.07611383	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/gas CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496525
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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