/9H2O/9Agua-BF3/gas CONF8

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF8_orca
B	0.265986	-1.768320	-0.429812
F	-0.477572	-2.882628	-0.762292
F	1.302336	-2.063878	0.433827
F	0.748485	-1.157971	-1.601731
O	-0.619124	-0.750965	0.250732
H	-1.510439	-0.411737	-0.222094
H	-0.606278	-0.627862	1.246035
H	-0.319877	2.230883	-1.215063
H	2.592309	3.042944	1.412523
H	1.219995	0.799740	-1.562953
O	-0.435841	-0.121531	2.736012
H	-0.782824	-0.666793	3.443398
O	-2.566210	0.121580	-0.950578
H	-2.520862	-0.359404	-1.806844
H	0.565646	-0.121335	2.817620
H	-2.271471	1.043636	-1.105630
O	2.042160	2.286281	1.200403
H	1.109184	2.524768	1.462209
O	-1.251524	2.492478	-0.964910
H	-1.451500	3.298654	-1.444486
O	1.211457	1.756433	-1.436293
H	1.671708	1.917621	-0.593547
O	-1.998237	-1.499326	-3.077002
H	-2.017975	-2.347224	-2.622246
H	-1.056729	-1.328604	-3.181722
O	-0.484489	2.708034	1.755280
H	-0.917384	2.683142	0.883452
H	-0.753214	1.901995	2.214376
O	2.151362	-0.083910	2.609843
H	2.313644	-0.781205	1.965715
H	2.294386	0.756516	2.131653

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	1.380255
B1	F4	1.406672
B1	F3	1.381032
B1	O5	1.510487
O5	H6	1.064463
O5	H7	1.002969
H8	O19	0.999487
H9	O17	0.959269
H10	O21	0.965079
O11	H15	1.004807
O11	H12	0.958177
O13	H14	0.983155
O13	H16	0.980357
O17	H18	0.997929
O19	H20	0.959116
O21	H22	0.973670
O23	H25	0.962574
O23	H24	0.962353
O26	H28	0.965754
O26	H27	0.973705
O29	H31	0.977465
O29	H30	0.963046

Total SCF energy

	Value	Units
Total Energy	-1010.56083905	Eh
Nuclear Repulsion	1098.82029356	Eh
Electronic Energy	-2109.38113261	Eh
One Electron Energy	-3590.18463867	Eh
Two Electron Energy	1480.80350606	Eh
Potential Energy	-2014.97383406	Eh
Kinetic Energy	1004.41299501	Eh
Virial Ratio	2.00612083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.92539	3.79373	-0.13166
y	20.45108	-18.91379	1.53729
z	5.93545	-5.40850	0.52695
μ [Debye]			4.14421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56083905	Eh
Dispersion correction	-0.0137002	Eh
Final Single Point Energy	-1010.46336339	Eh
Nuclear Repulsion	1098.82029356	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF8_orca
B	0.264696	-1.769008	-0.425929
F	-0.476634	-2.885087	-0.756798
F	1.301551	-2.062385	0.437944
F	0.746939	-1.159025	-1.598208
O	-0.621604	-0.751945	0.252663
H	-1.511452	-0.412074	-0.221370
H	-0.608382	-0.627009	1.247840
H	-0.319954	2.232261	-1.216706
H	2.593303	3.040031	1.411290
H	1.217387	0.801466	-1.565076
O	-0.433744	-0.121468	2.734611
H	-0.785315	-0.665558	3.442488
O	-2.565766	0.120883	-0.950658
H	-2.519649	-0.359767	-1.806496
H	0.567185	-0.130046	2.815376
H	-2.272242	1.042950	-1.105759
O	2.041241	2.284329	1.199984
H	1.108165	2.526336	1.458243
O	-1.251488	2.494411	-0.964611
H	-1.453547	3.299331	-1.445729
O	1.209511	1.758244	-1.439001
H	1.669307	1.918596	-0.595735
O	-1.995362	-1.497774	-3.077949
H	-2.011843	-2.346066	-2.623943
H	-1.054799	-1.324317	-3.183545
O	-0.484533	2.709302	1.757125
H	-0.917151	2.687230	0.885139
H	-0.755180	1.902540	2.214196
O	2.154603	-0.085235	2.610293
H	2.313975	-0.783215	1.966085
H	2.297912	0.754074	2.130099

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	1.380100
B1	F4	1.406725
B1	F3	1.381092
B1	O5	1.510110
O5	H6	1.063978
O5	H7	1.003076
H8	O19	1.000015
H9	O17	0.959431
H10	O21	0.965081
O11	H15	1.004219
O11	H12	0.959545
O13	H14	0.982655
O13	H16	0.980010
O17	H18	0.997946
O19	H20	0.959270
O21	H22	0.973767
O23	H25	0.962235
O23	H24	0.962285
O26	H28	0.965934
O26	H27	0.973656
O29	H31	0.977529
O29	H30	0.963109

Total SCF energy

	Value	Units
Total Energy	-1010.56082235	Eh
Nuclear Repulsion	1098.77789182	Eh
Electronic Energy	-2109.33871417	Eh
One Electron Energy	-3590.10208618	Eh
Two Electron Energy	1480.76337201	Eh
Potential Energy	-2014.97399755	Eh
Kinetic Energy	1004.41317520	Eh
Virial Ratio	2.00612064

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.92434	3.78508	-0.13926
y	20.45552	-18.91917	1.53634
z	5.89014	-5.37381	0.51633
μ [Debye]			4.13489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56082235	Eh
Dispersion correction	-0.01369587	Eh
Final Single Point Energy	-1010.46339567	Eh
Nuclear Repulsion	1098.77789182	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF8_orca
B	0.261658	-1.771329	-0.416756
F	-0.474159	-2.891713	-0.743918
F	1.299812	-2.059374	0.447902
F	0.743321	-1.162109	-1.589881
O	-0.627850	-0.755829	0.257513
H	-1.513992	-0.413253	-0.219424
H	-0.612891	-0.626666	1.252671
H	-0.320738	2.238180	-1.220578
H	2.594513	3.031786	1.406855
H	1.209366	0.805130	-1.570641
O	-0.431626	-0.126095	2.731630
H	-0.783545	-0.669430	3.442815
O	-2.565000	0.119247	-0.951124
H	-2.517114	-0.360348	-1.806438
H	0.567983	-0.126241	2.815569
H	-2.274674	1.041581	-1.105925
O	2.038821	2.278811	1.194121
H	1.108255	2.519819	1.462346
O	-1.252784	2.499978	-0.965429
H	-1.459866	3.302099	-1.449572
O	1.202875	1.762234	-1.446880
H	1.663321	1.921322	-0.603539
O	-1.986210	-1.493662	-3.080471
H	-1.994171	-2.342949	-2.628174
H	-1.047869	-1.312507	-3.188077
O	-0.483932	2.715775	1.758732
H	-0.916865	2.695989	0.887092
H	-0.756776	1.908581	2.214366
O	2.160661	-0.092943	2.609956
H	2.313258	-0.789984	1.962807
H	2.303379	0.745906	2.128289

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	1.379754
B1	F4	1.406901
B1	F3	1.381437
B1	O5	1.509007
O5	H6	1.063050
O5	H7	1.003617
H8	O19	1.001174
H9	O17	0.959698
H10	O21	0.965094
O11	H15	1.003127
O11	H12	0.961688
O13	H14	0.981767
O13	H16	0.979261
O17	H18	0.997989
O19	H20	0.959518
O21	H22	0.973932
O23	H25	0.961707
O23	H24	0.962250
O26	H28	0.966234
O26	H27	0.973437
O29	H31	0.977773
O29	H30	0.963304

Total SCF energy

	Value	Units
Total Energy	-1010.56070113	Eh
Nuclear Repulsion	1098.60759570	Eh
Electronic Energy	-2109.16829683	Eh
One Electron Energy	-3589.76846461	Eh
Two Electron Energy	1480.60016778	Eh
Potential Energy	-2014.97383889	Eh
Kinetic Energy	1004.41313776	Eh
Virial Ratio	2.00612055

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91278	3.76670	-0.14609
y	20.48617	-18.93676	1.54940
z	5.80428	-5.28905	0.51523
μ [Debye]			4.16688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56070113	Eh
Dispersion correction	-0.01368455	Eh
Final Single Point Energy	-1010.46342153	Eh
Nuclear Repulsion	1098.6075957	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF8_orca
B	0.261470	-1.771498	-0.416558
F	-0.474599	-2.891590	-0.744306
F	1.300171	-2.060279	0.447460
F	0.742937	-1.162087	-1.589757
O	-0.627897	-0.756821	0.258967
H	-1.513939	-0.412984	-0.217934
H	-0.611336	-0.627104	1.254529
H	-0.322272	2.239064	-1.220275
H	2.595125	3.030528	1.404825
H	1.207774	0.804931	-1.570759
O	-0.432302	-0.125433	2.733475
H	-0.783716	-0.669774	3.442497
O	-2.565074	0.119703	-0.951020
H	-2.516862	-0.360072	-1.806683
H	0.567589	-0.128442	2.816279
H	-2.274853	1.042223	-1.105741
O	2.039133	2.277752	1.192998
H	1.108517	2.520901	1.458692
O	-1.254152	2.501083	-0.965410
H	-1.460689	3.303159	-1.449514
O	1.201131	1.762057	-1.447057
H	1.662519	1.921325	-0.604281
O	-1.983741	-1.493344	-3.080578
H	-1.991007	-2.342532	-2.627966
H	-1.045333	-1.310878	-3.187797
O	-0.483483	2.716363	1.758322
H	-0.917067	2.696525	0.886929
H	-0.756478	1.909735	2.214319
O	2.160392	-0.093618	2.610374
H	2.313097	-0.791411	1.964078
H	2.302116	0.744525	2.127720

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	1.379791
B1	F4	1.406978
B1	F3	1.381601
B1	O5	1.508932
O5	H6	1.063357
O5	H7	1.004114
H8	O19	1.001005
H9	O17	0.959515
H10	O21	0.965110
O11	H15	1.003318
O11	H12	0.960474
O13	H14	0.982175
O13	H16	0.979393
O17	H18	0.997878
O19	H20	0.959344
O21	H22	0.973918
O23	H25	0.961977
O23	H24	0.962305
O26	H28	0.965975
O26	H27	0.973506
O29	H31	0.977509
O29	H30	0.963292

Total SCF energy

	Value	Units
Total Energy	-1010.56071406	Eh
Nuclear Repulsion	1098.55948902	Eh
Electronic Energy	-2109.12020308	Eh
One Electron Energy	-3589.66747794	Eh
Two Electron Energy	1480.54727486	Eh
Potential Energy	-2014.97365719	Eh
Kinetic Energy	1004.41294314	Eh
Virial Ratio	2.00612076

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.90928	3.76625	-0.14303
y	20.48837	-18.93805	1.55032
z	5.80223	-5.28781	0.51442
μ [Debye]			4.16775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56071406	Eh
Dispersion correction	-0.0136838	Eh
Final Single Point Energy	-1010.46343492	Eh
Nuclear Repulsion	1098.55948902	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF8_orca
B	0.260793	-1.772173	-0.415113
F	-0.474916	-2.891879	-0.745631
F	1.300011	-2.062192	0.448473
F	0.742690	-1.161292	-1.587656
O	-0.629563	-0.760214	0.262714
H	-1.514457	-0.414414	-0.215625
H	-0.610587	-0.627777	1.258852
H	-0.328016	2.240501	-1.220954
H	2.597071	3.026072	1.398312
H	1.201584	0.804443	-1.572395
O	-0.432410	-0.124892	2.737243
H	-0.783887	-0.671094	3.442402
O	-2.564991	0.121110	-0.950534
H	-2.514037	-0.358627	-1.806792
H	0.567779	-0.133082	2.819460
H	-2.275004	1.044125	-1.104310
O	2.039823	2.274333	1.187239
H	1.110465	2.519897	1.454028
O	-1.258401	2.504579	-0.964533
H	-1.464286	3.306025	-1.449506
O	1.195552	1.761582	-1.448543
H	1.659550	1.920489	-0.607172
O	-1.975383	-1.491457	-3.080628
H	-1.979978	-2.340312	-2.627157
H	-1.037203	-1.304899	-3.186348
O	-0.481695	2.719048	1.756273
H	-0.917838	2.700194	0.886006
H	-0.757829	1.915170	2.214278
O	2.159783	-0.095731	2.610827
H	2.311691	-0.795961	1.967016
H	2.300890	0.740435	2.125575

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	1.379946
B1	F4	1.407216
B1	F3	1.381979
B1	O5	1.508723
O5	H6	1.063684
O5	H7	1.005082
H8	O19	1.000552
H9	O17	0.959265
H10	O21	0.965138
O11	H15	1.003596
O11	H12	0.958708
O13	H14	0.982813
O13	H16	0.979641
O17	H18	0.997589
O19	H20	0.959116
O21	H22	0.973884
O23	H25	0.962373
O23	H24	0.962399
O26	H28	0.965525
O26	H27	0.973623
O29	H31	0.977013
O29	H30	0.963271

Total SCF energy

	Value	Units
Total Energy	-1010.56075073	Eh
Nuclear Repulsion	1098.53454696	Eh
Electronic Energy	-2109.09529769	Eh
One Electron Energy	-3589.61139592	Eh
Two Electron Energy	1480.51609823	Eh
Potential Energy	-2014.97357309	Eh
Kinetic Energy	1004.41282236	Eh
Virial Ratio	2.00612092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.90328	3.76543	-0.13784
y	20.49289	-18.94066	1.55223
z	5.79374	-5.27472	0.51902
μ [Debye]			4.17489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56075073	Eh
Dispersion correction	-0.01368242	Eh
Final Single Point Energy	-1010.4634455	Eh
Nuclear Repulsion	1098.53454696	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF8_orca
B	0.259911	-1.772990	-0.413176
F	-0.475055	-2.892663	-0.745674
F	1.298949	-2.063653	0.450512
F	0.742378	-1.160428	-1.584759
O	-0.631318	-0.762604	0.265324
H	-1.514816	-0.414652	-0.213472
H	-0.610937	-0.628002	1.261210
H	-0.330316	2.244164	-1.220231
H	2.598806	3.022328	1.393499
H	1.197191	0.803800	-1.573339
O	-0.432576	-0.125860	2.738438
H	-0.782647	-0.674068	3.443239
O	-2.564353	0.120793	-0.950555
H	-2.511571	-0.357673	-1.807288
H	0.567598	-0.130406	2.820937
H	-2.275602	1.044452	-1.102846
O	2.040128	2.270922	1.184691
H	1.110914	2.520374	1.447949
O	-1.261420	2.506044	-0.964440
H	-1.468587	3.307413	-1.449116
O	1.191873	1.761030	-1.450296
H	1.656465	1.920132	-0.609184
O	-1.968991	-1.488976	-3.080799
H	-1.972073	-2.337855	-2.627371
H	-1.031186	-1.300849	-3.186085
O	-0.480840	2.721462	1.755432
H	-0.917601	2.702875	0.885452
H	-0.758065	1.918495	2.214220
O	2.159531	-0.098655	2.610973
H	2.310252	-0.799722	1.967784
H	2.301182	0.736781	2.124751

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	1.379999
B1	F4	1.407343
B1	F3	1.382043
B1	O5	1.508486
O5	H6	1.063431
O5	H7	1.005148
H8	O19	1.000482
H9	O17	0.959340
H10	O21	0.965120
O11	H15	1.003581
O11	H12	0.959076
O13	H14	0.982704
O13	H16	0.979651
O17	H18	0.997482
O19	H20	0.959177
O21	H22	0.973976
O23	H25	0.962266
O23	H24	0.962394
O26	H28	0.965451
O26	H27	0.973638
O29	H31	0.976949
O29	H30	0.963278

Total SCF energy

	Value	Units
Total Energy	-1010.56078026	Eh
Nuclear Repulsion	1098.58735873	Eh
Electronic Energy	-2109.14813899	Eh
One Electron Energy	-3589.71413381	Eh
Two Electron Energy	1480.56599482	Eh
Potential Energy	-2014.97260142	Eh
Kinetic Energy	1004.41182116	Eh
Virial Ratio	2.00612195

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.89561	3.76175	-0.13386
y	20.50636	-18.94483	1.56153
z	5.77736	-5.25793	0.51943
μ [Debye]			4.19674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56078026	Eh
Dispersion correction	-0.01368263	Eh
Final Single Point Energy	-1010.46345101	Eh
Nuclear Repulsion	1098.58735873	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF8_orca
B	0.258741	-1.774035	-0.409897
F	-0.474924	-2.893786	-0.745112
F	1.296871	-2.065585	0.454393
F	0.742463	-1.159046	-1.579887
O	-0.633996	-0.765491	0.268677
H	-1.515533	-0.415280	-0.210843
H	-0.612159	-0.627630	1.263920
H	-0.334797	2.245003	-1.221437
H	2.600203	3.018605	1.387373
H	1.191371	0.803456	-1.575469
O	-0.432166	-0.125847	2.739354
H	-0.782432	-0.676342	3.443767
O	-2.563274	0.120443	-0.950416
H	-2.508412	-0.356762	-1.807319
H	0.568069	-0.131572	2.820390
H	-2.275697	1.044600	-1.101347
O	2.040150	2.267734	1.179600
H	1.112458	2.516473	1.448414
O	-1.264968	2.508231	-0.963280
H	-1.473415	3.308699	-1.449219
O	1.187075	1.760791	-1.453043
H	1.652983	1.919461	-0.612496
O	-1.960897	-1.484896	-3.081525
H	-1.962533	-2.333759	-2.628118
H	-1.023538	-1.295317	-3.185745
O	-0.479633	2.725216	1.753847
H	-0.917495	2.706045	0.884522
H	-0.758112	1.923677	2.214523
O	2.159904	-0.100924	2.610812
H	2.309161	-0.803481	1.968875
H	2.301785	0.733329	2.122441

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	1.380027
B1	F4	1.407507
B1	F3	1.381923
B1	O5	1.508179
O5	H6	1.062871
O5	H7	1.004983
H8	O19	1.000576
H9	O17	0.959498
H10	O21	0.965141
O11	H15	1.003529
O11	H12	0.960171
O13	H14	0.982353
O13	H16	0.979565
O17	H18	0.997369
O19	H20	0.959341
O21	H22	0.974046
O23	H25	0.962000
O23	H24	0.962366
O26	H28	0.965525
O26	H27	0.973559
O29	H31	0.977044
O29	H30	0.963300

Total SCF energy

	Value	Units
Total Energy	-1010.56082774	Eh
Nuclear Repulsion	1098.69429668	Eh
Electronic Energy	-2109.25512442	Eh
One Electron Energy	-3589.92348900	Eh
Two Electron Energy	1480.66836458	Eh
Potential Energy	-2014.97304051	Eh
Kinetic Energy	1004.41221277	Eh
Virial Ratio	2.00612161

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.88778	3.75686	-0.13093
y	20.51163	-18.95055	1.56108
z	5.75125	-5.22953	0.52172
μ [Debye]			4.19691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56082774	Eh
Dispersion correction	-0.01368398	Eh
Final Single Point Energy	-1010.46346004	Eh
Nuclear Repulsion	1098.69429668	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF8_orca
B	0.258459	-1.774799	-0.407496
F	-0.473898	-2.894789	-0.744713
F	1.294889	-2.066446	0.458575
F	0.744071	-1.158718	-1.576277
O	-0.636381	-0.767672	0.270050
H	-1.516903	-0.417961	-0.211229
H	-0.614697	-0.627410	1.265031
H	-0.337350	2.244721	-1.222438
H	2.601533	3.015921	1.383619
H	1.187936	0.803015	-1.576350
O	-0.431625	-0.125724	2.739807
H	-0.781637	-0.676263	3.444042
O	-2.563351	0.120895	-0.950305
H	-2.506225	-0.355675	-1.807420
H	0.568631	-0.131162	2.821083
H	-2.275868	1.045227	-1.100146
O	2.040233	2.265632	1.177235
H	1.113239	2.516015	1.446718
O	-1.266526	2.509002	-0.961773
H	-1.476177	3.308790	-1.448291
O	1.184326	1.760458	-1.454413
H	1.651319	1.918905	-0.614424
O	-1.956626	-1.482419	-3.082899
H	-1.957136	-2.331288	-2.629422
H	-1.019377	-1.290733	-3.185169
O	-0.478492	2.726169	1.753543
H	-0.917865	2.708226	0.884858
H	-0.758521	1.925486	2.214708
O	2.159913	-0.102183	2.609837
H	2.308672	-0.805029	1.968093
H	2.302705	0.731818	2.121308

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	1.380014
B1	F4	1.407631
B1	F3	1.381783
B1	O5	1.508016
O5	H6	1.062660
O5	H7	1.005053
H8	O19	1.000579
H9	O17	0.959472
H10	O21	0.965183
O11	H15	1.003567
O11	H12	0.959973
O13	H14	0.982359
O13	H16	0.979535
O17	H18	0.997312
O19	H20	0.959330
O21	H22	0.974048
O23	H25	0.962101
O23	H24	0.962403
O26	H28	0.965496
O26	H27	0.973645
O29	H31	0.977040
O29	H30	0.963305

Total SCF energy

	Value	Units
Total Energy	-1010.56086044	Eh
Nuclear Repulsion	1098.76688754	Eh
Electronic Energy	-2109.32774797	Eh
One Electron Energy	-3590.06739265	Eh
Two Electron Energy	1480.73964468	Eh
Potential Energy	-2014.97401778	Eh
Kinetic Energy	1004.41315734	Eh
Virial Ratio	2.00612069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.88773	3.75756	-0.13016
y	20.51982	-18.95474	1.56509
z	5.72718	-5.20752	0.51966
μ [Debye]			4.20472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56086044	Eh
Dispersion correction	-0.01368451	Eh
Final Single Point Energy	-1010.46346559	Eh
Nuclear Repulsion	1098.76688754	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF8_orca
B	0.257752	-1.775749	-0.405077
F	-0.473552	-2.895664	-0.744708
F	1.292672	-2.067972	0.462451
F	0.745291	-1.158318	-1.572478
O	-0.638704	-0.769917	0.271974
H	-1.518301	-0.418862	-0.209994
H	-0.615775	-0.627438	1.266783
H	-0.338597	2.246496	-1.221786
H	2.602568	3.014016	1.380219
H	1.184651	0.801868	-1.576627
O	-0.431268	-0.124696	2.740598
H	-0.780954	-0.675243	3.444474
O	-2.563708	0.120535	-0.950672
H	-2.504687	-0.354419	-1.808640
H	0.569154	-0.131733	2.820955
H	-2.276674	1.045400	-1.098456
O	2.040451	2.264266	1.174465
H	1.114106	2.515046	1.445825
O	-1.268210	2.509047	-0.961033
H	-1.479437	3.308570	-1.447185
O	1.181625	1.759504	-1.455964
H	1.649423	1.918387	-0.616512
O	-1.952019	-1.479615	-3.084157
H	-1.951977	-2.329325	-2.632183
H	-1.014827	-1.286826	-3.185569
O	-0.477315	2.726885	1.753300
H	-0.917280	2.708905	0.884855
H	-0.758067	1.926909	2.215142
O	2.160177	-0.102548	2.608835
H	2.307825	-0.806249	1.967737
H	2.302949	0.730743	2.119153

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	1.379987
B1	F4	1.407743
B1	F3	1.381687
B1	O5	1.507889
O5	H6	1.062649
O5	H7	1.005222
H8	O19	1.000553
H9	O17	0.959393
H10	O21	0.965213
O11	H15	1.003669
O11	H12	0.959596
O13	H14	0.982433
O13	H16	0.979594
O17	H18	0.997317
O19	H20	0.959269
O21	H22	0.974042
O23	H24	0.962438
O23	H25	0.962175
O26	H28	0.965444
O26	H27	0.973699
O29	H31	0.977009
O29	H30	0.963328

Total SCF energy

	Value	Units
Total Energy	-1010.56089219	Eh
Nuclear Repulsion	1098.83238945	Eh
Electronic Energy	-2109.39328164	Eh
One Electron Energy	-3590.19710991	Eh
Two Electron Energy	1480.80382827	Eh
Potential Energy	-2014.97457826	Eh
Kinetic Energy	1004.41368608	Eh
Virial Ratio	2.00612019

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.88341	3.75437	-0.12903
y	20.52908	-18.96113	1.56795
z	5.70599	-5.18661	0.51938
μ [Debye]			4.21116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56089219	Eh
Dispersion correction	-0.01368537	Eh
Final Single Point Energy	-1010.46346976	Eh
Nuclear Repulsion	1098.83238945	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF8_orca
B	0.257752	-1.775749	-0.405077
F	-0.473552	-2.895664	-0.744708
F	1.292672	-2.067972	0.462451
F	0.745291	-1.158318	-1.572478
O	-0.638704	-0.769917	0.271974
H	-1.518301	-0.418862	-0.209994
H	-0.615775	-0.627438	1.266783
H	-0.338597	2.246496	-1.221786
H	2.602568	3.014016	1.380219
H	1.184651	0.801868	-1.576627
O	-0.431268	-0.124696	2.740598
H	-0.780954	-0.675243	3.444474
O	-2.563708	0.120535	-0.950672
H	-2.504687	-0.354419	-1.808640
H	0.569154	-0.131733	2.820955
H	-2.276674	1.045400	-1.098456
O	2.040451	2.264266	1.174465
H	1.114106	2.515046	1.445825
O	-1.268210	2.509047	-0.961033
H	-1.479437	3.308570	-1.447185
O	1.181625	1.759504	-1.455964
H	1.649423	1.918387	-0.616512
O	-1.952019	-1.479615	-3.084157
H	-1.951977	-2.329325	-2.632183
H	-1.014827	-1.286826	-3.185569
O	-0.477315	2.726885	1.753300
H	-0.917280	2.708905	0.884855
H	-0.758067	1.926909	2.215142
O	2.160177	-0.102548	2.608835
H	2.307825	-0.806249	1.967737
H	2.302949	0.730743	2.119153

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	1.379987
B1	F4	1.407743
B1	F3	1.381687
B1	O5	1.507889
O5	H6	1.062649
O5	H7	1.005222
H8	O19	1.000553
H9	O17	0.959393
H10	O21	0.965213
O11	H15	1.003669
O11	H12	0.959596
O13	H14	0.982433
O13	H16	0.979594
O17	H18	0.997317
O19	H20	0.959269
O21	H22	0.974042
O23	H24	0.962438
O23	H25	0.962175
O26	H28	0.965444
O26	H27	0.973699
O29	H31	0.977009
O29	H30	0.963328

Total SCF energy

	Value	Units
Total Energy	-1010.56089568	Eh
Nuclear Repulsion	1098.83238945	Eh
Electronic Energy	-2109.39328513	Eh
One Electron Energy	-3590.19727354	Eh
Two Electron Energy	1480.80398841	Eh
Potential Energy	-2014.97480010	Eh
Kinetic Energy	1004.41390441	Eh
Virial Ratio	2.00611998

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.88341	3.75434	-0.12907
y	20.52908	-18.96116	1.56791
z	5.70599	-5.18661	0.51937
μ [Debye]			4.21108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56089568	Eh
Dispersion correction	-0.01368537	Eh
Final Single Point Energy	-1010.46347325	Eh
Nuclear Repulsion	1098.83238945	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498155
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 )
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