/9H2O/9Agua-BF3/gas CONF30

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF30_orca
B	-0.691837	-1.635104	-0.729760
F	-0.052781	-2.678633	-1.345503
F	-2.074066	-1.697631	-0.813814
F	-0.322709	-1.542650	0.624818
O	-0.263705	-0.365967	-1.447367
H	-0.594324	0.517990	-1.026921
H	0.709303	-0.334120	-1.755402
H	1.393757	-1.276973	1.765595
H	2.471546	1.570609	0.248784
H	1.175592	0.536240	2.819231
O	2.179869	-0.355163	-2.117816
H	2.656605	0.047882	-1.356417
O	-1.243381	1.712141	-0.442316
H	-2.061487	1.717703	-0.980017
H	2.436805	-1.280620	-2.153743
H	-1.533390	1.443693	0.474110
O	3.127808	0.831748	0.086284
H	3.998392	1.235547	0.096903
O	2.036785	-0.724300	2.226062
H	2.578387	-0.327443	1.524211
O	0.629915	1.343825	3.024946
H	0.810777	1.585537	3.934983
O	-3.398465	0.829520	-1.929278
H	-3.183853	0.738422	-2.859898
H	-3.277379	-0.056511	-1.568532
O	-1.863343	0.840373	1.966851
H	-1.899507	-0.114441	1.855389
H	-1.052618	1.011205	2.483270
O	1.360764	2.663512	0.654773
H	1.084110	2.411187	1.553919
H	0.551437	2.643970	0.126823

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	1.386193
B1	F4	1.407013
B1	O5	1.519528
B1	F2	1.369848
O5	H6	1.033181
O5	H7	1.021100
H8	O19	0.964864
H9	O17	1.001500
H10	O21	0.996130
O11	H12	0.984607
O11	H15	0.961133
O13	H16	0.998001
O13	H14	0.979005
O17	H18	0.959731
O19	H20	0.971300
O21	H22	0.958803
O23	H24	0.959380
O23	H25	0.964288
O26	H28	0.976293
O26	H27	0.961978
O29	H31	0.966501
O29	H30	0.973996

Total SCF energy

	Value	Units
Total Energy	-1010.55733262	Eh
Nuclear Repulsion	1092.06160881	Eh
Electronic Energy	-2102.61894143	Eh
One Electron Energy	-3576.61597090	Eh
Two Electron Energy	1473.99702947	Eh
Potential Energy	-2014.98013043	Eh
Kinetic Energy	1004.42279781	Eh
Virial Ratio	2.00610752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.09707	-7.45107	1.64600
y	18.70426	-17.74030	0.96396
z	6.83389	-6.47260	0.36129
μ [Debye]			4.93468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55733262	Eh
Dispersion correction	-0.01346408	Eh
Final Single Point Energy	-1010.461143	Eh
Nuclear Repulsion	1092.06160881	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF30_orca
B	-0.691286	-1.638721	-0.728179
F	-0.053133	-2.681550	-1.345932
F	-2.074024	-1.700158	-0.809436
F	-0.319092	-1.547404	0.626142
O	-0.265070	-0.369261	-1.445759
H	-0.595142	0.514783	-1.026041
H	0.707148	-0.336831	-1.753851
H	1.393243	-1.274959	1.763293
H	2.468347	1.571238	0.245857
H	1.171518	0.533196	2.819793
O	2.178046	-0.355031	-2.116714
H	2.655022	0.047352	-1.355433
O	-1.241834	1.710742	-0.442481
H	-2.059682	1.719774	-0.980810
H	2.438605	-1.279180	-2.158011
H	-1.534011	1.442674	0.473276
O	3.127231	0.833418	0.087688
H	3.997223	1.238560	0.098379
O	2.035787	-0.723576	2.224990
H	2.577736	-0.326951	1.523134
O	0.631829	1.344760	3.025555
H	0.812232	1.584381	3.936460
O	-3.397919	0.831964	-1.930270
H	-3.180351	0.743765	-2.860551
H	-3.279417	-0.054902	-1.571230
O	-1.863142	0.840581	1.966773
H	-1.897312	-0.113504	1.854083
H	-1.053367	1.010718	2.484765
O	1.362083	2.665809	0.655040
H	1.084408	2.414148	1.553872
H	0.553341	2.645717	0.125767

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	1.386485
B1	F4	1.407499
B1	O5	1.519246
B1	F2	1.369799
O5	H6	1.032785
O5	H7	1.020382
H8	O19	0.964391
H9	O17	1.001760
H10	O21	0.996112
O11	H12	0.984361
O11	H15	0.961066
O13	H16	0.997917
O13	H14	0.979160
O17	H18	0.959761
O19	H20	0.971402
O21	H22	0.959016
O23	H24	0.959447
O23	H25	0.964097
O26	H28	0.976216
O26	H27	0.961325
O29	H31	0.966746
O29	H30	0.973825

Total SCF energy

	Value	Units
Total Energy	-1010.55727154	Eh
Nuclear Repulsion	1091.91611745	Eh
Electronic Energy	-2102.47338900	Eh
One Electron Energy	-3576.32463101	Eh
Two Electron Energy	1473.85124202	Eh
Potential Energy	-2014.98171830	Eh
Kinetic Energy	1004.42444675	Eh
Virial Ratio	2.00610581

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.08480	-7.44798	1.63681
y	18.73555	-17.76731	0.96824
z	6.81007	-6.46366	0.34641
μ [Debye]			4.91339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55727154	Eh
Dispersion correction	-0.01346069	Eh
Final Single Point Energy	-1010.46115275	Eh
Nuclear Repulsion	1091.91611745	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF30_orca
B	-0.691209	-1.644397	-0.725886
F	-0.054719	-2.686698	-1.345977
F	-2.074553	-1.704245	-0.802446
F	-0.314332	-1.554117	0.627793
O	-0.267314	-0.374676	-1.443670
H	-0.596712	0.509718	-1.025100
H	0.704083	-0.341411	-1.751703
H	1.390860	-1.272638	1.757929
H	2.467926	1.575784	0.248815
H	1.177227	0.536969	2.819119
O	2.175570	-0.354674	-2.116095
H	2.653024	0.047745	-1.355550
O	-1.238972	1.709083	-0.443299
H	-2.057842	1.720453	-0.980028
H	2.441234	-1.276992	-2.163599
H	-1.530899	1.443642	0.473247
O	3.124896	0.836511	0.087867
H	3.996244	1.238672	0.100486
O	2.032944	-0.723725	2.222653
H	2.575519	-0.325208	1.522098
O	0.631280	1.343532	3.027817
H	0.812784	1.584073	3.938373
O	-3.397021	0.836546	-1.933107
H	-3.175767	0.750827	-2.862758
H	-3.282160	-0.051083	-1.575188
O	-1.863562	0.839272	1.965412
H	-1.894055	-0.114525	1.852435
H	-1.055749	1.010699	2.485841
O	1.361895	2.668910	0.655076
H	1.085181	2.416836	1.554005
H	0.553219	2.646680	0.125599

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	1.386753
B1	F4	1.408060
B1	O5	1.518912
B1	F2	1.369680
O5	H6	1.032403
O5	H7	1.019609
H8	O19	0.964130
H9	O17	1.002017
H10	O21	0.996071
O11	H12	0.984039
O11	H15	0.960991
O13	H16	0.997866
O13	H14	0.979161
O17	H18	0.959760
O19	H20	0.971587
O21	H22	0.959122
O23	H24	0.959454
O23	H25	0.963942
O26	H28	0.976112
O26	H27	0.960949
O29	H31	0.966849
O29	H30	0.973748

Total SCF energy

	Value	Units
Total Energy	-1010.55720069	Eh
Nuclear Repulsion	1091.71118771	Eh
Electronic Energy	-2102.26838839	Eh
One Electron Energy	-3575.91641038	Eh
Two Electron Energy	1473.64802199	Eh
Potential Energy	-2014.98300728	Eh
Kinetic Energy	1004.42580660	Eh
Virial Ratio	2.00610438

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.09005	-7.44905	1.64100
y	18.79252	-17.81018	0.98234
z	6.78367	-6.44908	0.33460
μ [Debye]			4.93516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55720069	Eh
Dispersion correction	-0.01345551	Eh
Final Single Point Energy	-1010.461169	Eh
Nuclear Repulsion	1091.71118771	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF30_orca
B	-0.692473	-1.646326	-0.725346
F	-0.057307	-2.689318	-1.345391
F	-2.075752	-1.705206	-0.799936
F	-0.314036	-1.555820	0.627779
O	-0.268054	-0.376944	-1.443579
H	-0.597143	0.507996	-1.025453
H	0.703627	-0.343609	-1.751346
H	1.390541	-1.272076	1.758543
H	2.468856	1.578328	0.250829
H	1.173554	0.535201	2.819467
O	2.175565	-0.354354	-2.116779
H	2.652702	0.049212	-1.356612
O	-1.237160	1.708496	-0.442817
H	-2.055491	1.719604	-0.980008
H	2.442408	-1.276227	-2.163863
H	-1.529452	1.442093	0.473325
O	3.123903	0.837915	0.087121
H	3.995929	1.238403	0.100524
O	2.033560	-0.722005	2.221770
H	2.574603	-0.323414	1.520232
O	0.632241	1.345043	3.028306
H	0.813969	1.583236	3.939209
O	-3.395360	0.839367	-1.934724
H	-3.174879	0.752419	-2.864321
H	-3.282899	-0.048489	-1.576359
O	-1.862580	0.838233	1.965451
H	-1.893058	-0.116310	1.853312
H	-1.054711	1.010775	2.485412
O	1.360902	2.670043	0.654871
H	1.085114	2.418729	1.554305
H	0.551902	2.646570	0.126234

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	1.386539
B1	F4	1.407961
B1	O5	1.518987
B1	F2	1.369571
O5	H6	1.032593
O5	H7	1.019802
H8	O19	0.964692
H9	O17	1.002047
H10	O21	0.996232
O11	H12	0.984063
O11	H15	0.960870
O13	H16	0.997858
O13	H14	0.978960
O17	H18	0.959687
O19	H20	0.971472
O21	H22	0.958908
O23	H24	0.959334
O23	H25	0.964034
O26	H28	0.976106
O26	H27	0.961591
O29	H31	0.966690
O29	H30	0.973755

Total SCF energy

	Value	Units
Total Energy	-1010.55719720	Eh
Nuclear Repulsion	1091.62389578	Eh
Electronic Energy	-2102.18109298	Eh
One Electron Energy	-3575.74339871	Eh
Two Electron Energy	1473.56230573	Eh
Potential Energy	-2014.98230768	Eh
Kinetic Energy	1004.42511048	Eh
Virial Ratio	2.00610507

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.09716	-7.46087	1.63629
y	18.80329	-17.82522	0.97807
z	6.77892	-6.44365	0.33526
μ [Debye]			4.91985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5571972	Eh
Dispersion correction	-0.01345356	Eh
Final Single Point Energy	-1010.46117719	Eh
Nuclear Repulsion	1091.62389578	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF30_orca
B	-0.694288	-1.647973	-0.724656
F	-0.061231	-2.691994	-1.344894
F	-2.077430	-1.704820	-0.797553
F	-0.314092	-1.557220	0.627809
O	-0.268543	-0.379401	-1.443949
H	-0.596498	0.505973	-1.025517
H	0.703439	-0.346265	-1.751565
H	1.389453	-1.271469	1.758498
H	2.466275	1.577998	0.247809
H	1.174616	0.536884	2.819430
O	2.175744	-0.354164	-2.117112
H	2.651996	0.050630	-1.356921
O	-1.235422	1.707130	-0.442267
H	-2.053020	1.720411	-0.980468
H	2.444470	-1.275482	-2.163624
H	-1.528894	1.439214	0.473083
O	3.123347	0.838587	0.087350
H	3.994429	1.241033	0.100693
O	2.033230	-0.720800	2.220635
H	2.573491	-0.322009	1.518661
O	0.632025	1.345714	3.029228
H	0.814192	1.583032	3.940140
O	-3.392742	0.842000	-1.935834
H	-3.172846	0.754300	-2.865484
H	-3.283592	-0.046498	-1.577881
O	-1.861138	0.836401	1.965530
H	-1.891824	-0.118628	1.854197
H	-1.053631	1.010086	2.485700
O	1.360807	2.671364	0.656104
H	1.084817	2.420518	1.555587
H	0.551882	2.647016	0.127428

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	1.386228
B1	F4	1.407816
B1	O5	1.519183
B1	F2	1.369466
O5	H6	1.032728
O5	H7	1.020037
H8	O19	0.965016
H9	O17	1.002107
H10	O21	0.996306
O11	H12	0.984157
O11	H15	0.960835
O13	H16	0.997883
O13	H14	0.978930
O17	H18	0.959648
O19	H20	0.971434
O21	H22	0.958783
O23	H24	0.959320
O23	H25	0.964092
O26	H28	0.976120
O26	H27	0.961986
O29	H31	0.966670
O29	H30	0.973737

Total SCF energy

	Value	Units
Total Energy	-1010.55721788	Eh
Nuclear Repulsion	1091.60240023	Eh
Electronic Energy	-2102.15961810	Eh
One Electron Energy	-3575.70376182	Eh
Two Electron Energy	1473.54414371	Eh
Potential Energy	-2014.98121523	Eh
Kinetic Energy	1004.42399735	Eh
Virial Ratio	2.00610621

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.11007	-7.47671	1.63336
y	18.81593	-17.83653	0.97941
z	6.76874	-6.43791	0.33083
μ [Debye]			4.91333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55721788	Eh
Dispersion correction	-0.01345345	Eh
Final Single Point Energy	-1010.4611844	Eh
Nuclear Repulsion	1091.60240023	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF30_orca
B	-0.695828	-1.650014	-0.723761
F	-0.064746	-2.694733	-1.344696
F	-2.079027	-1.704692	-0.795007
F	-0.313524	-1.559198	0.628137
O	-0.269419	-0.382201	-1.444385
H	-0.596070	0.503291	-1.025525
H	0.702474	-0.349069	-1.751759
H	1.389096	-1.270107	1.757571
H	2.465455	1.580084	0.248233
H	1.174470	0.537872	2.819402
O	2.174913	-0.354547	-2.116990
H	2.650726	0.051031	-1.356983
O	-1.233366	1.705236	-0.442048
H	-2.051190	1.720604	-0.980012
H	2.446648	-1.275012	-2.164411
H	-1.526803	1.437738	0.473516
O	3.121705	0.840273	0.086409
H	3.993261	1.241822	0.100736
O	2.032604	-0.719282	2.219342
H	2.572536	-0.320074	1.517222
O	0.632148	1.346660	3.029987
H	0.814379	1.582784	3.941326
O	-3.391394	0.844695	-1.937541
H	-3.169102	0.757027	-2.866718
H	-3.283721	-0.043829	-1.579457
O	-1.859666	0.834463	1.965416
H	-1.889982	-0.120281	1.854326
H	-1.052846	1.008676	2.486559
O	1.359870	2.673196	0.656582
H	1.084831	2.422483	1.556355
H	0.550589	2.646672	0.128331

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	1.386112
B1	F4	1.407847
B1	O5	1.519366
B1	F2	1.369402
O5	H6	1.032589
O5	H7	1.019879
H8	O19	0.964750
H9	O17	1.002084
H10	O21	0.996292
O11	H12	0.984125
O11	H15	0.960908
O13	H16	0.997957
O13	H14	0.979019
O17	H18	0.959717
O19	H20	0.971528
O21	H22	0.958906
O23	H24	0.959411
O23	H25	0.963998
O26	H28	0.976165
O26	H27	0.961663
O29	H31	0.966793
O29	H30	0.973702

Total SCF energy

	Value	Units
Total Energy	-1010.55722835	Eh
Nuclear Repulsion	1091.59330017	Eh
Electronic Energy	-2102.15052852	Eh
One Electron Energy	-3575.68582831	Eh
Two Electron Energy	1473.53529978	Eh
Potential Energy	-2014.98192997	Eh
Kinetic Energy	1004.42470162	Eh
Virial Ratio	2.00610551

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.12667	-7.48951	1.63716
y	18.83097	-17.85130	0.97967
z	6.76299	-6.43099	0.33200
μ [Debye]			4.92236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55722835	Eh
Dispersion correction	-0.01345379	Eh
Final Single Point Energy	-1010.46119248	Eh
Nuclear Repulsion	1091.59330017	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF30_orca
B	-0.697890	-1.652310	-0.723316
F	-0.069043	-2.698381	-1.344101
F	-2.081267	-1.704792	-0.792365
F	-0.313247	-1.560723	0.627872
O	-0.270796	-0.385485	-1.445916
H	-0.595918	0.500228	-1.026762
H	0.701171	-0.352606	-1.752451
H	1.388807	-1.268271	1.756812
H	2.463692	1.582436	0.248527
H	1.175374	0.539696	2.819678
O	2.173861	-0.355973	-2.116820
H	2.648919	0.051966	-1.357574
O	-1.229998	1.702641	-0.440409
H	-2.047056	1.720347	-0.979435
H	2.449208	-1.275358	-2.163711
H	-1.524829	1.433967	0.474412
O	3.119380	0.842439	0.085168
H	3.991177	1.243489	0.099717
O	2.032252	-0.717216	2.217902
H	2.571104	-0.317446	1.515204
O	0.632245	1.347572	3.031483
H	0.814434	1.582673	3.943188
O	-3.388555	0.849019	-1.940008
H	-3.163531	0.760380	-2.868454
H	-3.284462	-0.039608	-1.581210
O	-1.857921	0.831845	1.966041
H	-1.887078	-0.122666	1.854960
H	-1.051553	1.007243	2.487522
O	1.358081	2.675120	0.657150
H	1.084244	2.424905	1.557406
H	0.548221	2.646435	0.129645

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	1.386093
B1	F4	1.407852
B1	O5	1.519673
B1	F2	1.369338
O5	H6	1.032416
O5	H7	1.019688
H8	O19	0.964514
H9	O17	1.002102
H10	O21	0.996250
O11	H12	0.984149
O11	H15	0.960876
O13	H16	0.998002
O13	H14	0.979003
O17	H18	0.959731
O19	H20	0.971577
O21	H22	0.958995
O23	H24	0.959429
O23	H25	0.963965
O26	H28	0.976185
O26	H27	0.961395
O29	H31	0.966932
O29	H30	0.973681

Total SCF energy

	Value	Units
Total Energy	-1010.55724516	Eh
Nuclear Repulsion	1091.59766543	Eh
Electronic Energy	-2102.15491059	Eh
One Electron Energy	-3575.69364028	Eh
Two Electron Energy	1473.53872969	Eh
Potential Energy	-2014.98308485	Eh
Kinetic Energy	1004.42583969	Eh
Virial Ratio	2.00610439

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.14755	-7.50719	1.64036
y	18.84892	-17.86792	0.98100
z	6.75723	-6.42624	0.33099
μ [Debye]			4.93050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55724516	Eh
Dispersion correction	-0.01345498	Eh
Final Single Point Energy	-1010.46120162	Eh
Nuclear Repulsion	1091.59766543	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF30_orca
B	-0.699114	-1.653291	-0.723804
F	-0.071262	-2.700088	-1.344238
F	-2.082617	-1.704734	-0.791950
F	-0.313445	-1.560860	0.627017
O	-0.271690	-0.387075	-1.447566
H	-0.595308	0.498297	-1.026814
H	0.700473	-0.354815	-1.753559
H	1.389249	-1.267310	1.756762
H	2.461984	1.583639	0.247997
H	1.175543	0.540401	2.820328
O	2.173463	-0.357462	-2.116571
H	2.647674	0.051725	-1.357451
O	-1.228391	1.701435	-0.439903
H	-2.046363	1.720791	-0.977408
H	2.449931	-1.276520	-2.162335
H	-1.521888	1.433423	0.475671
O	3.117810	0.843796	0.084275
H	3.989512	1.245035	0.098348
O	2.032678	-0.715864	2.217434
H	2.570748	-0.315810	1.514288
O	0.632267	1.348045	3.032544
H	0.814145	1.582733	3.944396
O	-3.386214	0.851256	-1.941452
H	-3.159348	0.761765	-2.869357
H	-3.284700	-0.037444	-1.582098
O	-1.856797	0.830299	1.966122
H	-1.885107	-0.124316	1.855406
H	-1.050896	1.006678	2.488081
O	1.356631	2.676007	0.657402
H	1.083737	2.426131	1.558022
H	0.546319	2.645699	0.130571

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	1.386135
B1	F4	1.407836
B1	O5	1.519811
B1	F2	1.369277
O5	H6	1.032301
O5	H7	1.019693
H8	O19	0.964527
H9	O17	1.002138
H10	O21	0.996230
O11	H12	0.984161
O11	H15	0.960831
O13	H16	0.998122
O13	H14	0.978961
O17	H18	0.959716
O19	H20	0.971585
O21	H22	0.958975
O23	H24	0.959419
O23	H25	0.963965
O26	H28	0.976231
O26	H27	0.961431
O29	H31	0.966993
O29	H30	0.973666

Total SCF energy

	Value	Units
Total Energy	-1010.55726752	Eh
Nuclear Repulsion	1091.61552639	Eh
Electronic Energy	-2102.17279392	Eh
One Electron Energy	-3575.72872885	Eh
Two Electron Energy	1473.55593493	Eh
Potential Energy	-2014.98318735	Eh
Kinetic Energy	1004.42591982	Eh
Virial Ratio	2.00610433

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.15915	-7.51738	1.64177
y	18.85551	-17.87450	0.98102
z	6.76418	-6.42885	0.33533
μ [Debye]			4.93544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55726752	Eh
Dispersion correction	-0.01345634	Eh
Final Single Point Energy	-1010.46120611	Eh
Nuclear Repulsion	1091.61552639	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF30_orca
B	-0.699114	-1.653291	-0.723804
F	-0.071262	-2.700088	-1.344238
F	-2.082617	-1.704734	-0.791950
F	-0.313445	-1.560860	0.627017
O	-0.271690	-0.387075	-1.447566
H	-0.595308	0.498297	-1.026814
H	0.700473	-0.354815	-1.753559
H	1.389249	-1.267310	1.756762
H	2.461984	1.583639	0.247997
H	1.175543	0.540401	2.820328
O	2.173463	-0.357462	-2.116571
H	2.647674	0.051725	-1.357451
O	-1.228391	1.701435	-0.439903
H	-2.046363	1.720791	-0.977408
H	2.449931	-1.276520	-2.162335
H	-1.521888	1.433423	0.475671
O	3.117810	0.843796	0.084275
H	3.989512	1.245035	0.098348
O	2.032678	-0.715864	2.217434
H	2.570748	-0.315810	1.514288
O	0.632267	1.348045	3.032544
H	0.814145	1.582733	3.944396
O	-3.386214	0.851256	-1.941452
H	-3.159348	0.761765	-2.869357
H	-3.284700	-0.037444	-1.582098
O	-1.856797	0.830299	1.966122
H	-1.885107	-0.124316	1.855406
H	-1.050896	1.006678	2.488081
O	1.356631	2.676007	0.657402
H	1.083737	2.426131	1.558022
H	0.546319	2.645699	0.130571

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	1.386135
B1	F4	1.407836
B1	O5	1.519811
B1	F2	1.369277
O5	H6	1.032301
O5	H7	1.019693
H8	O19	0.964527
H9	O17	1.002138
H10	O21	0.996230
O11	H12	0.984161
O11	H15	0.960831
O13	H16	0.998122
O13	H14	0.978961
O17	H18	0.959716
O19	H20	0.971585
O21	H22	0.958975
O23	H24	0.959419
O23	H25	0.963965
O26	H28	0.976231
O26	H27	0.961431
O29	H31	0.966993
O29	H30	0.973666

Total SCF energy

	Value	Units
Total Energy	-1010.55726930	Eh
Nuclear Repulsion	1091.61552639	Eh
Electronic Energy	-2102.17279569	Eh
One Electron Energy	-3575.72889715	Eh
Two Electron Energy	1473.55610146	Eh
Potential Energy	-2014.98330361	Eh
Kinetic Energy	1004.42603431	Eh
Virial Ratio	2.00610422

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.15915	-7.51739	1.64175
y	18.85551	-17.87451	0.98101
z	6.76418	-6.42891	0.33527
μ [Debye]			4.93537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5572693	Eh
Dispersion correction	-0.01345634	Eh
Final Single Point Energy	-1010.46120789	Eh
Nuclear Repulsion	1091.61552639	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498076
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