/9H2O/9Agua-BF3/gas CONF3

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF3_orca
B	0.009598	-1.603988	-0.490405
F	1.193752	-2.201545	-0.895915
F	-1.103522	-2.233027	-1.015300
F	-0.058831	-1.577124	0.908848
O	0.023176	-0.188772	-1.028847
H	-0.815007	0.378434	-0.817102
H	0.872507	0.354425	-0.789700
H	0.846872	2.859583	-0.096966
H	1.413221	0.889957	2.511346
H	0.004322	2.691816	3.453174
O	2.078650	1.094693	-0.404771
H	2.220418	0.833943	0.544437
O	-1.997433	1.192899	-0.478395
H	-2.194318	0.956636	0.467222
H	2.781449	0.650709	-0.927269
H	-2.708966	0.788839	-1.019667
O	2.087136	0.302877	2.124687
H	1.664684	-0.558499	2.058293
O	0.076072	3.236471	0.346460
H	-0.691672	2.897907	-0.131802
O	-0.008154	2.056351	2.734594
H	0.026378	2.576688	1.892381
O	-3.569845	-0.516584	-1.912441
H	-3.016419	-1.273786	-1.692640
H	-3.565738	-0.468085	-2.869102
O	-2.180081	0.439601	2.054576
H	-1.810214	-0.447094	2.015664
H	-1.489029	0.987773	2.467717
O	3.588062	-0.695905	-1.812728
H	3.562429	-0.662067	-2.772848
H	2.986416	-1.408910	-1.568670

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	O5	1.514246
B1	F2	1.386987
B1	F3	1.382115
B1	F4	1.401183
O5	H7	1.036155
O5	H6	1.033977
H8	O19	0.965818
H9	O17	0.973822
H10	O21	0.959338
O11	H15	0.981862
O11	H12	0.994527
O13	H14	0.994372
O13	H16	0.981081
O17	H18	0.961687
O19	H20	0.965811
O21	H22	0.990589
O23	H25	0.957898
O23	H24	0.963300
O26	H28	0.974028
O26	H27	0.961532
O29	H30	0.961058
O29	H31	0.964323

Total SCF energy

	Value	Units
Total Energy	-1010.55567403	Eh
Nuclear Repulsion	1089.96218277	Eh
Electronic Energy	-2100.51785680	Eh
One Electron Energy	-3572.31171295	Eh
Two Electron Energy	1471.79385615	Eh
Potential Energy	-2014.96531873	Eh
Kinetic Energy	1004.40964470	Eh
Virial Ratio	2.00611905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09076	-0.01825	-0.10901
y	18.69658	-17.75669	0.93989
z	3.62319	-4.35525	-0.73206
μ [Debye]			3.04082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55567403	Eh
Dispersion correction	-0.0135367	Eh
Final Single Point Energy	-1010.46020883	Eh
Nuclear Repulsion	1089.96218277	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF3_orca
B	0.009642	-1.605056	-0.493632
F	1.194551	-2.201118	-0.899436
F	-1.103590	-2.232569	-1.020206
F	-0.059407	-1.579678	0.905611
O	0.023341	-0.189233	-1.027803
H	-0.815246	0.377988	-0.816020
H	0.873382	0.353696	-0.789471
H	0.848614	2.850807	-0.097987
H	1.414257	0.890592	2.512193
H	0.004666	2.694928	3.451392
O	2.077688	1.096881	-0.403014
H	2.220037	0.832901	0.545166
O	-1.996408	1.194012	-0.476209
H	-2.194395	0.955424	0.468590
H	2.779300	0.653016	-0.926579
H	-2.705980	0.789498	-1.018883
O	2.088226	0.303780	2.125246
H	1.664369	-0.557149	2.057292
O	0.078767	3.231045	0.344189
H	-0.689578	2.891587	-0.132454
O	-0.007449	2.057520	2.734585
H	0.021844	2.575228	1.890045
O	-3.567863	-0.518159	-1.910821
H	-3.013069	-1.274959	-1.691792
H	-3.558779	-0.464312	-2.868118
O	-2.181909	0.441754	2.056250
H	-1.810166	-0.444432	2.017318
H	-1.490708	0.990927	2.468071
O	3.585578	-0.694929	-1.812881
H	3.550798	-0.657419	-2.770713
H	2.985401	-1.408354	-1.565131

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	O5	1.513301
B1	F2	1.387075
B1	F3	1.382150
B1	F4	1.401175
O5	H7	1.036409
O5	H6	1.034321
H8	O19	0.965798
H9	O17	0.973812
H10	O21	0.959296
O11	H15	0.981527
O11	H12	0.994482
O13	H14	0.994368
O13	H16	0.980622
O17	H18	0.962014
O19	H20	0.965802
O21	H22	0.991023
O23	H25	0.958853
O23	H24	0.963596
O26	H28	0.974139
O26	H27	0.961787
O29	H30	0.959197
O29	H31	0.964659

Total SCF energy

	Value	Units
Total Energy	-1010.55585040	Eh
Nuclear Repulsion	1090.15085794	Eh
Electronic Energy	-2100.70670834	Eh
One Electron Energy	-3572.65911448	Eh
Two Electron Energy	1471.95240614	Eh
Potential Energy	-2014.96697856	Eh
Kinetic Energy	1004.41112816	Eh
Virial Ratio	2.00611774

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09561	-0.01763	-0.11324
y	18.70200	-17.76438	0.93762
z	3.65299	-4.38323	-0.73023
μ [Debye]			3.03444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5558504	Eh
Dispersion correction	-0.01354696	Eh
Final Single Point Energy	-1010.46024582	Eh
Nuclear Repulsion	1090.15085794	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF3_orca
B	0.010724	-1.607855	-0.502225
F	1.198117	-2.199638	-0.907790
F	-1.100343	-2.234121	-1.035002
F	-0.061686	-1.588164	0.897057
O	0.023587	-0.190667	-1.026338
H	-0.816166	0.375596	-0.814033
H	0.873327	0.353037	-0.787851
H	0.851951	2.831420	-0.099484
H	1.416414	0.893182	2.513825
H	0.004920	2.701988	3.445692
O	2.075901	1.100402	-0.400260
H	2.217329	0.839697	0.549260
O	-1.994234	1.194998	-0.472125
H	-2.192089	0.960684	0.474014
H	2.779743	0.656310	-0.919502
H	-2.704808	0.789602	-1.011297
O	2.088469	0.305146	2.124946
H	1.660647	-0.554402	2.057143
O	0.081470	3.215826	0.338573
H	-0.685955	2.872529	-0.136810
O	-0.011553	2.060264	2.732847
H	0.032798	2.571167	1.883705
O	-3.559909	-0.520356	-1.909152
H	-3.005480	-1.278018	-1.690033
H	-3.538254	-0.456530	-2.867092
O	-2.186413	0.447084	2.058991
H	-1.811442	-0.438338	2.023376
H	-1.497049	0.997736	2.472436
O	3.576351	-0.691763	-1.813829
H	3.517716	-0.645379	-2.767890
H	2.981850	-1.407230	-1.556498

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	O5	1.511053
B1	F2	1.387297
B1	F3	1.382219
B1	F4	1.401293
O5	H7	1.036604
O5	H6	1.034849
H8	O19	0.966076
H9	O17	0.973998
H10	O21	0.959286
O11	H15	0.980930
O11	H12	0.994765
O13	H14	0.994600
O13	H16	0.979779
O17	H18	0.962524
O19	H20	0.965807
O21	H22	0.991983
O23	H25	0.960308
O23	H24	0.964083
O26	H28	0.974360
O26	H27	0.962208
O29	H30	0.956986
O29	H31	0.965165

Total SCF energy

	Value	Units
Total Energy	-1010.55621867	Eh
Nuclear Repulsion	1090.76005585	Eh
Electronic Energy	-2101.31627452	Eh
One Electron Energy	-3573.83598123	Eh
Two Electron Energy	1472.51970671	Eh
Potential Energy	-2014.96895951	Eh
Kinetic Energy	1004.41274084	Eh
Virial Ratio	2.00611649

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09993	-0.00819	-0.10812
y	18.73647	-17.79112	0.94534
z	3.75752	-4.45625	-0.69873
μ [Debye]			3.00060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55621867	Eh
Dispersion correction	-0.01357256	Eh
Final Single Point Energy	-1010.46026481	Eh
Nuclear Repulsion	1090.76005585	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF3_orca
B	0.011707	-1.608243	-0.504714
F	1.200163	-2.198748	-0.909439
F	-1.096918	-2.235805	-1.041153
F	-0.063193	-1.591637	0.894563
O	0.023894	-0.190524	-1.026525
H	-0.815971	0.375192	-0.813398
H	0.872725	0.353535	-0.786770
H	0.855139	2.824737	-0.101574
H	1.416333	0.893025	2.515873
H	0.005485	2.705017	3.442996
O	2.075352	1.100639	-0.398246
H	2.217242	0.837538	0.550709
O	-1.993878	1.193638	-0.470267
H	-2.191755	0.959924	0.476227
H	2.778960	0.657510	-0.919061
H	-2.705415	0.788960	-1.009060
O	2.087398	0.304896	2.125511
H	1.658992	-0.554282	2.058195
O	0.085346	3.210542	0.336806
H	-0.683088	2.869230	-0.138650
O	-0.009638	2.061513	2.731735
H	0.026327	2.570846	1.881149
O	-3.556595	-0.519958	-1.910094
H	-3.003341	-1.277922	-1.689476
H	-3.529991	-0.455063	-2.867323
O	-2.186533	0.450074	2.061059
H	-1.812483	-0.435712	2.027438
H	-1.497046	1.000750	2.474445
O	3.573362	-0.690138	-1.814592
H	3.502779	-0.640002	-2.768779
H	2.980585	-1.405324	-1.553010

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	O5	1.510749
B1	F2	1.387417
B1	F3	1.382263
B1	F4	1.401379
O5	H7	1.036338
O5	H6	1.034810
H8	O19	0.966232
H9	O17	0.973964
H10	O21	0.959280
O11	H15	0.981160
O11	H12	0.994922
O13	H14	0.994801
O13	H16	0.979973
O17	H18	0.962419
O19	H20	0.965942
O21	H22	0.992074
O23	H25	0.959795
O23	H24	0.963987
O26	H28	0.974435
O26	H27	0.962113
O29	H30	0.958107
O29	H31	0.965039

Total SCF energy

	Value	Units
Total Energy	-1010.55632156	Eh
Nuclear Repulsion	1090.97630281	Eh
Electronic Energy	-2101.53262437	Eh
One Electron Energy	-3574.26056532	Eh
Two Electron Energy	1472.72794095	Eh
Potential Energy	-2014.96940663	Eh
Kinetic Energy	1004.41308507	Eh
Virial Ratio	2.00611624

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12281	-0.00018	-0.12299
y	18.75026	-17.79865	0.95161
z	3.79003	-4.47858	-0.68855
μ [Debye]			3.00189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55632156	Eh
Dispersion correction	-0.01358059	Eh
Final Single Point Energy	-1010.4602787	Eh
Nuclear Repulsion	1090.97630281	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF3_orca
B	0.012555	-1.608213	-0.505924
F	1.202351	-2.197804	-0.908608
F	-1.093086	-2.237648	-1.046516
F	-0.065792	-1.592804	0.893145
O	0.024215	-0.190000	-1.027496
H	-0.815328	0.375360	-0.812516
H	0.872410	0.353540	-0.785863
H	0.857737	2.822650	-0.102091
H	1.413570	0.892526	2.516767
H	0.006391	2.708740	3.440326
O	2.074816	1.099812	-0.395482
H	2.216596	0.833136	0.552697
O	-1.993662	1.191295	-0.468103
H	-2.192307	0.954691	0.477676
H	2.777007	0.656748	-0.919244
H	-2.704017	0.786937	-1.009730
O	2.084534	0.303564	2.127621
H	1.656411	-0.555439	2.060337
O	0.087676	3.209170	0.335560
H	-0.681084	2.868917	-0.140306
O	-0.008945	2.063286	2.730840
H	0.027202	2.570926	1.879159
O	-3.554444	-0.519763	-1.911736
H	-3.001050	-1.276854	-1.689611
H	-3.523660	-0.454944	-2.867874
O	-2.185816	0.452625	2.064211
H	-1.814088	-0.433925	2.032287
H	-1.495146	1.003375	2.475511
O	3.570740	-0.687202	-1.817073
H	3.490488	-0.636387	-2.771786
H	2.979677	-1.402106	-1.551713

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	O5	1.511126
B1	F2	1.387583
B1	F3	1.382342
B1	F4	1.401346
O5	H7	1.035981
O5	H6	1.034737
H8	O19	0.966401
H9	O17	0.973911
H10	O21	0.959279
O11	H15	0.981685
O11	H12	0.995119
O13	H14	0.994957
O13	H16	0.980545
O17	H18	0.962134
O19	H20	0.966029
O21	H22	0.992152
O23	H25	0.958827
O23	H24	0.963728
O26	H28	0.974432
O26	H27	0.961858
O29	H30	0.959427
O29	H31	0.964810

Total SCF energy

	Value	Units
Total Energy	-1010.55636387	Eh
Nuclear Repulsion	1091.09404404	Eh
Electronic Energy	-2101.65040791	Eh
One Electron Energy	-3574.48594722	Eh
Two Electron Energy	1472.83553930	Eh
Potential Energy	-2014.97000372	Eh
Kinetic Energy	1004.41363985	Eh
Virial Ratio	2.00611573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13545	0.00751	-0.12794
y	18.75243	-17.80165	0.95078
z	3.80472	-4.49096	-0.68624
μ [Debye]			2.99810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55636387	Eh
Dispersion correction	-0.01358586	Eh
Final Single Point Energy	-1010.46028105	Eh
Nuclear Repulsion	1091.09404404	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF3_orca
B	0.013986	-1.609426	-0.509275
F	1.207817	-2.195569	-0.906261
F	-1.085573	-2.242011	-1.059098
F	-0.072727	-1.594953	0.889053
O	0.024520	-0.190145	-1.029788
H	-0.815131	0.373766	-0.810835
H	0.871360	0.352801	-0.783856
H	0.863196	2.817470	-0.102385
H	1.409308	0.891363	2.518807
H	0.008727	2.715391	3.434844
O	2.073904	1.097707	-0.390642
H	2.214162	0.830908	0.558051
O	-1.993568	1.186118	-0.465872
H	-2.190019	0.956005	0.482387
H	2.775953	0.654382	-0.915686
H	-2.705169	0.779146	-1.005093
O	2.078364	0.299256	2.131009
H	1.649201	-0.559012	2.065349
O	0.093641	3.208312	0.332768
H	-0.676368	2.869482	-0.142189
O	-0.006435	2.066663	2.728294
H	0.026164	2.571851	1.874763
O	-3.549113	-0.521501	-1.914969
H	-2.996656	-1.278448	-1.690988
H	-3.508672	-0.453606	-2.869878
O	-2.184066	0.456943	2.069012
H	-1.815758	-0.430921	2.042950
H	-1.492576	1.009508	2.476936
O	3.562435	-0.679813	-1.823639
H	3.466842	-0.629662	-2.777958
H	2.978219	-1.397801	-1.551577

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	O5	1.511755
B1	F2	1.387946
B1	F3	1.382570
B1	F4	1.401089
O5	H7	1.035573
O5	H6	1.034867
H8	O19	0.966608
H9	O17	0.973968
H10	O21	0.959318
O11	H15	0.982385
O11	H12	0.995426
O13	H14	0.995359
O13	H16	0.981204
O17	H18	0.961830
O19	H20	0.966076
O21	H22	0.992367
O23	H25	0.958173
O23	H24	0.963507
O26	H28	0.974622
O26	H27	0.961578
O29	H30	0.960405
O29	H31	0.964797

Total SCF energy

	Value	Units
Total Energy	-1010.55643748	Eh
Nuclear Repulsion	1091.34094537	Eh
Electronic Energy	-2101.89738285	Eh
One Electron Energy	-3574.97593575	Eh
Two Electron Energy	1473.07855290	Eh
Potential Energy	-2014.96817741	Eh
Kinetic Energy	1004.41173993	Eh
Virial Ratio	2.00611771

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15735	0.02173	-0.13562
y	18.76631	-17.81273	0.95358
z	3.85786	-4.52191	-0.66405
μ [Debye]			2.97366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55643748	Eh
Dispersion correction	-0.01359446	Eh
Final Single Point Energy	-1010.46026549	Eh
Nuclear Repulsion	1091.34094537	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF3_orca
B	0.014146	-1.610633	-0.512899
F	1.211312	-2.193727	-0.905138
F	-1.081253	-2.244533	-1.069897
F	-0.079296	-1.598213	0.884833
O	0.024443	-0.190206	-1.030894
H	-0.815638	0.372833	-0.809501
H	0.870772	0.352250	-0.782187
H	0.866508	2.813336	-0.103210
H	1.406320	0.890790	2.520903
H	0.010740	2.720279	3.431448
O	2.073033	1.096987	-0.386470
H	2.213578	0.826992	0.561286
O	-1.993562	1.183291	-0.463147
H	-2.189986	0.953508	0.485148
H	2.774038	0.655010	-0.914351
H	-2.704320	0.775522	-1.002917
O	2.074385	0.296739	2.134181
H	1.644015	-0.561008	2.069014
O	0.097178	3.206816	0.330133
H	-0.673023	2.869039	-0.145078
O	-0.005726	2.069931	2.726385
H	0.029967	2.573501	1.871840
O	-3.544472	-0.524002	-1.915868
H	-2.993367	-1.281985	-1.691542
H	-3.496881	-0.451669	-2.870568
O	-2.183383	0.461230	2.073331
H	-1.817613	-0.427779	2.050225
H	-1.490738	1.013645	2.479609
O	3.556263	-0.674668	-1.827725
H	3.451624	-0.623601	-2.780823
H	2.976918	-1.395475	-1.552041

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	O5	1.511965
B1	F2	1.388185
B1	F3	1.382742
B1	F4	1.400907
O5	H7	1.035561
O5	H6	1.035260
H8	O19	0.966686
H9	O17	0.974044
H10	O21	0.959342
O11	H15	0.982553
O11	H12	0.995435
O13	H14	0.995312
O13	H16	0.981226
O17	H18	0.961871
O19	H20	0.965986
O21	H22	0.992524
O23	H25	0.958618
O23	H24	0.963627
O26	H28	0.974670
O26	H27	0.961592
O29	H30	0.960184
O29	H31	0.964990

Total SCF energy

	Value	Units
Total Energy	-1010.55649688	Eh
Nuclear Repulsion	1091.48411574	Eh
Electronic Energy	-2102.04061262	Eh
One Electron Energy	-3575.26119522	Eh
Two Electron Energy	1473.22058260	Eh
Potential Energy	-2014.96768076	Eh
Kinetic Energy	1004.41118388	Eh
Virial Ratio	2.00611832

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15859	0.02508	-0.13352
y	18.77590	-17.82246	0.95344
z	3.89976	-4.55389	-0.65413
μ [Debye]			2.95851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55649688	Eh
Dispersion correction	-0.01359916	Eh
Final Single Point Energy	-1010.46026121	Eh
Nuclear Repulsion	1091.48411574	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF3_orca
B	0.012570	-1.612572	-0.518137
F	1.213962	-2.191911	-0.903512
F	-1.078056	-2.246714	-1.084564
F	-0.090306	-1.603701	0.878698
O	0.023756	-0.190430	-1.031849
H	-0.816846	0.372106	-0.807852
H	0.870159	0.350816	-0.780261
H	0.870160	2.809901	-0.103543
H	1.402865	0.889558	2.522874
H	0.014114	2.726071	3.428857
O	2.072107	1.095968	-0.382134
H	2.212076	0.825108	0.565215
O	-1.993970	1.180510	-0.460016
H	-2.189631	0.952239	0.488509
H	2.772164	0.654251	-0.911158
H	-2.703171	0.769899	-0.999107
O	2.069910	0.292685	2.138483
H	1.637117	-0.564039	2.073343
O	0.101331	3.207561	0.326997
H	-0.668763	2.870068	-0.148138
O	-0.004455	2.074749	2.724735
H	0.035787	2.576895	1.869330
O	-3.538672	-0.529604	-1.916176
H	-2.987700	-1.288313	-1.692752
H	-3.485676	-0.452020	-2.870783
O	-2.182986	0.466595	2.079157
H	-1.818815	-0.423171	2.057778
H	-1.488565	1.019137	2.482328
O	3.551289	-0.670080	-1.832609
H	3.440678	-0.615566	-2.783622
H	2.973563	-1.391801	-1.556166

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	1.382910
B1	F4	1.400646
B1	O5	1.512122
B1	F2	1.388341
O5	H7	1.035684
O5	H6	1.035970
H8	O19	0.966745
H9	O17	0.974147
H10	O21	0.959350
O11	H15	0.982375
O11	H12	0.995202
O13	H14	0.995033
O13	H16	0.980911
O17	H18	0.962044
O19	H20	0.965764
O21	H22	0.992717
O23	H25	0.959220
O23	H24	0.963913
O26	H28	0.974715
O26	H27	0.961645
O29	H30	0.958975
O29	H31	0.964919

Total SCF energy

	Value	Units
Total Energy	-1010.55651149	Eh
Nuclear Repulsion	1091.44000361	Eh
Electronic Energy	-2101.99651510	Eh
One Electron Energy	-3575.16102507	Eh
Two Electron Energy	1473.16450997	Eh
Potential Energy	-2014.96833823	Eh
Kinetic Energy	1004.41182673	Eh
Virial Ratio	2.00611769

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14020	0.01371	-0.12649
y	18.79408	-17.83638	0.95770
z	3.95549	-4.59969	-0.64421
μ [Debye]			2.95133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55651149	Eh
Dispersion correction	-0.01359952	Eh
Final Single Point Energy	-1010.46026172	Eh
Nuclear Repulsion	1091.44000361	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF3_orca
B	0.012570	-1.612572	-0.518137
F	1.213962	-2.191911	-0.903512
F	-1.078056	-2.246714	-1.084564
F	-0.090306	-1.603701	0.878698
O	0.023756	-0.190430	-1.031849
H	-0.816846	0.372106	-0.807852
H	0.870159	0.350816	-0.780261
H	0.870160	2.809901	-0.103543
H	1.402865	0.889558	2.522874
H	0.014114	2.726071	3.428857
O	2.072107	1.095968	-0.382134
H	2.212076	0.825108	0.565215
O	-1.993970	1.180510	-0.460016
H	-2.189631	0.952239	0.488509
H	2.772164	0.654251	-0.911158
H	-2.703171	0.769899	-0.999107
O	2.069910	0.292685	2.138483
H	1.637117	-0.564039	2.073343
O	0.101331	3.207561	0.326997
H	-0.668763	2.870068	-0.148138
O	-0.004455	2.074749	2.724735
H	0.035787	2.576895	1.869330
O	-3.538672	-0.529604	-1.916176
H	-2.987700	-1.288313	-1.692752
H	-3.485676	-0.452020	-2.870783
O	-2.182986	0.466595	2.079157
H	-1.818815	-0.423171	2.057778
H	-1.488565	1.019137	2.482328
O	3.551289	-0.670080	-1.832609
H	3.440678	-0.615566	-2.783622
H	2.973563	-1.391801	-1.556166

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	1.382910
B1	F4	1.400646
B1	O5	1.512122
B1	F2	1.388341
O5	H7	1.035684
O5	H6	1.035970
H8	O19	0.966745
H9	O17	0.974147
H10	O21	0.959350
O11	H15	0.982375
O11	H12	0.995202
O13	H14	0.995033
O13	H16	0.980911
O17	H18	0.962044
O19	H20	0.965764
O21	H22	0.992717
O23	H25	0.959220
O23	H24	0.963913
O26	H28	0.974715
O26	H27	0.961645
O29	H30	0.958975
O29	H31	0.964919

Total SCF energy

	Value	Units
Total Energy	-1010.55651046	Eh
Nuclear Repulsion	1091.44000361	Eh
Electronic Energy	-2101.99651406	Eh
One Electron Energy	-3575.16092879	Eh
Two Electron Energy	1473.16441473	Eh
Potential Energy	-2014.96827849	Eh
Kinetic Energy	1004.41176803	Eh
Virial Ratio	2.00611775

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14020	0.01385	-0.12635
y	18.79408	-17.83629	0.95779
z	3.95549	-4.59975	-0.64426
μ [Debye]			2.95155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55651046	Eh
Dispersion correction	-0.01359952	Eh
Final Single Point Energy	-1010.46026068	Eh
Nuclear Repulsion	1091.44000361	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498074
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 )
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