/9H2O/9Agua-BF3/gas CONF24

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF24_orca
B	-0.356320	-1.719942	-0.539483
F	0.317145	-1.047613	0.491756
F	0.275466	-2.890591	-0.851288
F	-1.689507	-1.921522	-0.147906
O	-0.381909	-0.857185	-1.775222
H	0.530389	-0.726906	-2.233779
H	-0.889781	0.037232	-1.700866
H	2.815951	-1.189714	-0.019928
H	1.432664	2.157387	0.594972
H	0.449872	-0.403555	2.578421
O	-1.635157	1.310576	-1.498056
H	-1.065226	1.926568	-0.993287
O	1.902144	-0.536719	-2.783127
H	2.183597	-1.310522	-3.275781
H	-2.364690	1.091618	-0.895187
H	2.488099	-0.480024	-1.980564
O	2.234774	1.720427	0.957199
H	2.859026	2.419685	1.163569
O	3.215603	-0.455883	-0.497733
H	2.909078	0.337494	-0.019406
O	0.627700	0.416212	3.049797
H	1.319133	0.837540	2.518092
O	-3.124683	0.225218	0.701555
H	-2.660302	-0.612400	0.529130
H	-4.054920	0.006969	0.798079
O	-1.439728	1.988020	2.253543
H	-0.768634	1.415226	2.690751
H	-2.113690	1.386537	1.902068
O	-0.134192	2.844066	0.232950
H	-0.218524	3.796647	0.151776
H	-0.673381	2.570994	1.049579

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	F4	1.404049
B1	O5	1.507334
B1	F2	1.403223
B1	F3	1.366307
O5	H7	1.031234
O5	H6	1.029337
H8	O19	0.962563
H9	O17	0.982610
H10	O21	0.962204
O11	H15	0.971397
O11	H12	0.979316
O13	H16	0.995322
O13	H14	0.959528
O17	H18	0.959813
O19	H20	0.975808
O21	H22	0.968663
O23	H24	0.973131
O23	H25	0.960360
O26	H27	0.984688
O26	H28	0.969299
O29	H31	1.015961
O29	H30	0.959746

Total SCF energy

	Value	Units
Total Energy	-1010.55877380	Eh
Nuclear Repulsion	1096.46475017	Eh
Electronic Energy	-2107.02352397	Eh
One Electron Energy	-3585.73977993	Eh
Two Electron Energy	1478.71625596	Eh
Potential Energy	-2014.98328233	Eh
Kinetic Energy	1004.42450853	Eh
Virial Ratio	2.00610724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.48107	-3.48931	-0.00825
y	19.85997	-18.27467	1.58531
z	3.70554	-3.74726	-0.04172
μ [Debye]			4.03098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5587738	Eh
Dispersion correction	-0.01326867	Eh
Final Single Point Energy	-1010.46131436	Eh
Nuclear Repulsion	1096.46475017	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF24_orca
B	-0.360030	-1.723914	-0.542437
F	0.313037	-1.052138	0.488878
F	0.272762	-2.893950	-0.854208
F	-1.694438	-1.923650	-0.154573
O	-0.384974	-0.859889	-1.778145
H	0.528079	-0.730057	-2.235431
H	-0.891778	0.035202	-1.703644
H	2.819481	-1.186043	-0.017328
H	1.433610	2.159928	0.596059
H	0.453145	-0.401703	2.579634
O	-1.634943	1.310506	-1.499529
H	-1.062890	1.924951	-0.995310
O	1.900847	-0.537454	-2.781387
H	2.186739	-1.311825	-3.271586
H	-2.362759	1.093338	-0.894863
H	2.486166	-0.476913	-1.978919
O	2.236305	1.723165	0.957967
H	2.859546	2.422410	1.163584
O	3.215485	-0.452993	-0.496973
H	2.910166	0.340579	-0.017669
O	0.631911	0.416539	3.052644
H	1.320980	0.839587	2.519344
O	-3.123511	0.227045	0.701975
H	-2.662778	-0.611956	0.528165
H	-4.052872	0.010846	0.798702
O	-1.438525	1.986976	2.254686
H	-0.767434	1.415805	2.693046
H	-2.112427	1.384612	1.903794
O	-0.134907	2.842414	0.233520
H	-0.220105	3.794941	0.151256
H	-0.673844	2.569452	1.050315

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	F4	1.403915
B1	O5	1.508024
B1	F2	1.402823
B1	F3	1.366240
O5	H7	1.031304
O5	H6	1.029385
H8	O19	0.961374
H9	O17	0.982883
H10	O21	0.961881
O11	H15	0.970824
O11	H12	0.979298
O13	H16	0.995097
O13	H14	0.960042
O17	H18	0.958984
O19	H20	0.976068
O21	H22	0.968604
O23	H24	0.972835
O23	H25	0.959067
O26	H27	0.984256
O26	H28	0.969593
O29	H31	1.015931
O29	H30	0.959861

Total SCF energy

	Value	Units
Total Energy	-1010.55867612	Eh
Nuclear Repulsion	1096.10611559	Eh
Electronic Energy	-2106.66479170	Eh
One Electron Energy	-3585.02104600	Eh
Two Electron Energy	1478.35625430	Eh
Potential Energy	-2014.99029184	Eh
Kinetic Energy	1004.43161573	Eh
Virial Ratio	2.00610003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.51816	-3.52250	-0.00434
y	19.89535	-18.30161	1.59374
z	3.74165	-3.77424	-0.03259
μ [Debye]			4.05182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55867612	Eh
Dispersion correction	-0.01325866	Eh
Final Single Point Energy	-1010.4613329	Eh
Nuclear Repulsion	1096.10611559	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF24_orca
B	-0.375012	-1.737157	-0.553566
F	0.293838	-1.068307	0.481115
F	0.261370	-2.905063	-0.864915
F	-1.712971	-1.934470	-0.178202
O	-0.395176	-0.869300	-1.789888
H	0.521050	-0.738873	-2.240338
H	-0.898605	0.027154	-1.714632
H	2.830132	-1.171203	-0.008064
H	1.436133	2.167519	0.599279
H	0.468509	-0.398180	2.580747
O	-1.632765	1.310386	-1.505437
H	-1.055954	1.919537	-1.000293
O	1.898308	-0.541192	-2.774804
H	2.195902	-1.317118	-3.257201
H	-2.357907	1.097537	-0.897470
H	2.479605	-0.473219	-1.970603
O	2.240742	1.734172	0.962427
H	2.861107	2.435534	1.164619
O	3.217303	-0.438199	-0.491708
H	2.911139	0.355521	-0.012512
O	0.646454	0.417262	3.058110
H	1.332914	0.844682	2.525146
O	-3.118823	0.233605	0.705318
H	-2.669707	-0.609724	0.524833
H	-4.048413	0.025307	0.801048
O	-1.434329	1.983342	2.258834
H	-0.763466	1.417741	2.702019
H	-2.106485	1.377759	1.908770
O	-0.135333	2.837584	0.235807
H	-0.225788	3.789454	0.149939
H	-0.673566	2.563639	1.052958

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	F4	1.403554
B1	O5	1.510654
B1	F2	1.401886
B1	F3	1.365989
O5	H7	1.030890
O5	H6	1.029265
H8	O19	0.959744
H9	O17	0.983393
H10	O21	0.961502
O11	H15	0.969928
O11	H12	0.979258
O13	H16	0.994618
O13	H14	0.960901
O17	H18	0.957937
O19	H20	0.976400
O21	H22	0.968486
O23	H24	0.972360
O23	H25	0.957439
O26	H27	0.983044
O26	H28	0.970087
O29	H31	1.016108
O29	H30	0.960006

Total SCF energy

	Value	Units
Total Energy	-1010.55832343	Eh
Nuclear Repulsion	1094.74150773	Eh
Electronic Energy	-2105.29983116	Eh
One Electron Energy	-3582.28885467	Eh
Two Electron Energy	1476.98902351	Eh
Potential Energy	-2014.99714840	Eh
Kinetic Energy	1004.43882497	Eh
Virial Ratio	2.00609246

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.66203	-3.65865	0.00338
y	20.01611	-18.39898	1.61713
z	3.86456	-3.87081	-0.00625
μ [Debye]			4.11046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55832343	Eh
Dispersion correction	-0.01322357	Eh
Final Single Point Energy	-1010.46135809	Eh
Nuclear Repulsion	1094.74150773	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF24_orca
B	-0.378603	-1.739147	-0.555949
F	0.289105	-1.070296	0.479618
F	0.257779	-2.907026	-0.867445
F	-1.716650	-1.937013	-0.181788
O	-0.396830	-0.871133	-1.792576
H	0.519996	-0.740854	-2.241270
H	-0.898306	0.025839	-1.716601
H	2.830528	-1.167908	-0.003991
H	1.435716	2.169907	0.601301
H	0.472211	-0.398665	2.578465
O	-1.632234	1.310256	-1.506851
H	-1.055381	1.918635	-1.000893
O	1.898419	-0.543072	-2.773950
H	2.197705	-1.320105	-3.252889
H	-2.358254	1.097765	-0.899445
H	2.478764	-0.470550	-1.969323
O	2.241249	1.737171	0.962909
H	2.861768	2.439145	1.164820
O	3.216094	-0.434839	-0.490128
H	2.912114	0.359583	-0.010770
O	0.650080	0.415878	3.057753
H	1.335670	0.845756	2.525604
O	-3.118166	0.234669	0.705852
H	-2.670541	-0.609429	0.525403
H	-4.048957	0.028487	0.802398
O	-1.432976	1.982076	2.259887
H	-0.761730	1.416184	2.702115
H	-2.104540	1.376612	1.908787
O	-0.135105	2.836824	0.235994
H	-0.226819	3.788490	0.150150
H	-0.671871	2.562470	1.054090

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	F4	1.403395
B1	O5	1.510969
B1	F2	1.401997
B1	F3	1.365999
O5	H7	1.030441
O5	H6	1.029014
H8	O19	0.960406
H9	O17	0.983313
H10	O21	0.961683
O11	H15	0.970154
O11	H12	0.979223
O13	H16	0.994728
O13	H14	0.960591
O17	H18	0.958425
O19	H20	0.976368
O21	H22	0.968510
O23	H24	0.972333
O23	H25	0.958230
O26	H27	0.983041
O26	H28	0.969977
O29	H31	1.016203
O29	H30	0.959921

Total SCF energy

	Value	Units
Total Energy	-1010.55829673	Eh
Nuclear Repulsion	1094.52116681	Eh
Electronic Energy	-2105.07946354	Eh
One Electron Energy	-3581.84927655	Eh
Two Electron Energy	1476.76981301	Eh
Potential Energy	-2014.99216412	Eh
Kinetic Energy	1004.43386739	Eh
Virial Ratio	2.00609739

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.69777	-3.69087	0.00690
y	20.03927	-18.41497	1.62430
z	3.89172	-3.89043	0.00130
μ [Debye]			4.12867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55829673	Eh
Dispersion correction	-0.01321857	Eh
Final Single Point Energy	-1010.4613699	Eh
Nuclear Repulsion	1094.52116681	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF24_orca
B	-0.386849	-1.743428	-0.561344
F	0.277837	-1.073544	0.476097
F	0.249032	-2.911690	-0.872442
F	-1.725065	-1.942021	-0.189846
O	-0.400306	-0.875469	-1.798784
H	0.518222	-0.745233	-2.242887
H	-0.898122	0.022214	-1.721714
H	2.828938	-1.157684	0.004952
H	1.435901	2.175809	0.604456
H	0.481580	-0.401356	2.570566
O	-1.630130	1.310474	-1.509911
H	-1.053387	1.916761	-1.001551
O	1.900046	-0.548125	-2.770525
H	2.200310	-1.327293	-3.243938
H	-2.358290	1.097884	-0.904408
H	2.477653	-0.470575	-1.964359
O	2.242833	1.745979	0.966304
H	2.863239	2.449918	1.165923
O	3.213789	-0.424944	-0.484437
H	2.910566	0.371237	-0.007759
O	0.658597	0.411219	3.054149
H	1.343810	0.846048	2.525559
O	-3.117537	0.237201	0.707355
H	-2.673499	-0.608535	0.525890
H	-4.050573	0.036110	0.806689
O	-1.428578	1.978147	2.262323
H	-0.756766	1.411248	2.702538
H	-2.099455	1.373131	1.909547
O	-0.132896	2.835819	0.237532
H	-0.228697	3.786940	0.151513
H	-0.671890	2.559434	1.053636

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	F4	1.402951
B1	O5	1.511553
B1	F2	1.402439
B1	F3	1.366002
O5	H7	1.029366
O5	H6	1.028534
H8	O19	0.961520
H9	O17	0.983274
H10	O21	0.962011
O11	H15	0.970590
O11	H12	0.979105
O13	H16	0.994760
O13	H14	0.959886
O17	H18	0.959313
O19	H20	0.976253
O21	H22	0.968504
O23	H24	0.972301
O23	H25	0.959615
O26	H27	0.983105
O26	H28	0.969831
O29	H31	1.016331
O29	H30	0.959796

Total SCF energy

	Value	Units
Total Energy	-1010.55825140	Eh
Nuclear Repulsion	1094.09429234	Eh
Electronic Energy	-2104.65254374	Eh
One Electron Energy	-3580.99238199	Eh
Two Electron Energy	1476.33983825	Eh
Potential Energy	-2014.98479029	Eh
Kinetic Energy	1004.42653889	Eh
Virial Ratio	2.00610469

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.77200	-3.76744	0.00456
y	20.08222	-18.44868	1.63354
z	3.94301	-3.93541	0.00759
μ [Debye]			4.15219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5582514	Eh
Dispersion correction	-0.01320982	Eh
Final Single Point Energy	-1010.4613774	Eh
Nuclear Repulsion	1094.09429234	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF24_orca
B	-0.391978	-1.746021	-0.564753
F	0.272011	-1.075135	0.472911
F	0.242758	-2.915106	-0.874779
F	-1.730331	-1.943396	-0.194448
O	-0.402610	-0.878631	-1.802840
H	0.517254	-0.748712	-2.243908
H	-0.898351	0.019440	-1.725463
H	2.824126	-1.148893	0.011348
H	1.435831	2.183476	0.606905
H	0.488299	-0.404300	2.562586
O	-1.629228	1.310451	-1.511960
H	-1.052206	1.915652	-1.002977
O	1.901482	-0.553086	-2.767712
H	2.202770	-1.334412	-3.236897
H	-2.358090	1.098061	-0.907325
H	2.476852	-0.471097	-1.960371
O	2.243773	1.753889	0.967330
H	2.863930	2.457819	1.167789
O	3.210988	-0.418291	-0.479648
H	2.909561	0.379954	-0.005140
O	0.663728	0.406788	3.049198
H	1.348977	0.845221	2.523626
O	-3.118857	0.238761	0.707675
H	-2.676807	-0.607743	0.525501
H	-4.051997	0.040101	0.810645
O	-1.425695	1.974019	2.262942
H	-0.752869	1.407057	2.701802
H	-2.095734	1.368732	1.909041
O	-0.133434	2.835519	0.237472
H	-0.230354	3.786654	0.153034
H	-0.663430	2.558882	1.059418

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	F4	1.402595
B1	O5	1.511733
B1	F2	1.402753
B1	F3	1.365930
O5	H7	1.028726
O5	H6	1.028382
H8	O19	0.961519
H9	O17	0.983474
H10	O21	0.961993
O11	H15	0.970532
O11	H12	0.978921
O13	H16	0.994772
O13	H14	0.959885
O17	H18	0.959321
O19	H20	0.976325
O21	H22	0.968512
O23	H24	0.972196
O23	H25	0.959593
O26	H27	0.983229
O26	H28	0.969830
O29	H31	1.016375
O29	H30	0.959782

Total SCF energy

	Value	Units
Total Energy	-1010.55825685	Eh
Nuclear Repulsion	1093.94123652	Eh
Electronic Energy	-2104.49949337	Eh
One Electron Energy	-3580.68440152	Eh
Two Electron Energy	1476.18490815	Eh
Potential Energy	-2014.98653234	Eh
Kinetic Energy	1004.42827549	Eh
Virial Ratio	2.00610296

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.82659	-3.81489	0.01170
y	20.10831	-18.46725	1.64106
z	3.98299	-3.96332	0.01967
μ [Debye]			4.17165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55825685	Eh
Dispersion correction	-0.01320647	Eh
Final Single Point Energy	-1010.46137421	Eh
Nuclear Repulsion	1093.94123652	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF24_orca
B	-0.394205	-1.747046	-0.566400
F	0.271257	-1.076159	0.470514
F	0.239038	-2.917050	-0.875537
F	-1.732626	-1.942197	-0.195886
O	-0.403730	-0.880200	-1.804735
H	0.516897	-0.751076	-2.244559
H	-0.898292	0.018283	-1.727167
H	2.818288	-1.143149	0.015898
H	1.436621	2.189095	0.608222
H	0.491544	-0.406444	2.556035
O	-1.628284	1.310842	-1.512170
H	-1.051069	1.915641	-1.003054
O	1.902226	-0.557254	-2.766139
H	2.205162	-1.340617	-3.231498
H	-2.357625	1.099252	-0.908243
H	2.476359	-0.469981	-1.958373
O	2.245143	1.759346	0.967689
H	2.864777	2.462914	1.169506
O	3.207902	-0.415522	-0.476651
H	2.909817	0.384927	-0.003421
O	0.667249	0.402732	3.045497
H	1.351408	0.843776	2.520734
O	-3.120313	0.239481	0.708181
H	-2.679503	-0.607276	0.524794
H	-4.052854	0.041706	0.813459
O	-1.422201	1.970740	2.263640
H	-0.749099	1.402051	2.699903
H	-2.093833	1.366974	1.909923
O	-0.132257	2.836646	0.238624
H	-0.231310	3.787714	0.155041
H	-0.666087	2.557490	1.057097

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	F4	1.402403
B1	O5	1.511617
B1	F2	1.402897
B1	F3	1.365823
O5	H7	1.028533
O5	H6	1.028432
H8	O19	0.961168
H9	O17	0.983671
H10	O21	0.961879
O11	H15	0.970276
O11	H12	0.978855
O13	H16	0.994852
O13	H14	0.960201
O17	H18	0.959002
O19	H20	0.976483
O21	H22	0.968488
O23	H24	0.972081
O23	H25	0.959078
O26	H27	0.983259
O26	H28	0.969917
O29	H31	1.016268
O29	H30	0.959858

Total SCF energy

	Value	Units
Total Energy	-1010.55829721	Eh
Nuclear Repulsion	1093.94615397	Eh
Electronic Energy	-2104.50445118	Eh
One Electron Energy	-3580.68773510	Eh
Two Electron Energy	1476.18328392	Eh
Potential Energy	-2014.98854611	Eh
Kinetic Energy	1004.43024889	Eh
Virial Ratio	2.00610102

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.84136	-3.83434	0.00702
y	20.12049	-18.47394	1.64655
z	3.99740	-3.97740	0.02000
μ [Debye]			4.18554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55829721	Eh
Dispersion correction	-0.01320676	Eh
Final Single Point Energy	-1010.46138302	Eh
Nuclear Repulsion	1093.94615397	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF24_orca
B	-0.398181	-1.749129	-0.569366
F	0.270146	-1.079560	0.466871
F	0.231967	-2.920837	-0.877421
F	-1.737101	-1.939836	-0.198862
O	-0.405267	-0.882620	-1.807811
H	0.516940	-0.755409	-2.245542
H	-0.897738	0.016656	-1.729724
H	2.808030	-1.131871	0.024230
H	1.438271	2.197857	0.608852
H	0.497285	-0.410148	2.543070
O	-1.626376	1.311411	-1.512490
H	-1.048835	1.915743	-1.003376
O	1.903941	-0.564574	-2.762206
H	2.207467	-1.350237	-3.223112
H	-2.356715	1.101747	-0.909538
H	2.476052	-0.474639	-1.953639
O	2.247708	1.769674	0.969007
H	2.865568	2.473954	1.172908
O	3.203607	-0.409434	-0.470856
H	2.908160	0.395164	-0.002889
O	0.673042	0.395375	3.038545
H	1.355490	0.841403	2.515820
O	-3.122452	0.240674	0.708784
H	-2.684241	-0.606829	0.523222
H	-4.054609	0.044600	0.818166
O	-1.416833	1.964485	2.264159
H	-0.742894	1.393922	2.696899
H	-2.090500	1.362655	1.910836
O	-0.131089	2.839314	0.240644
H	-0.234075	3.790185	0.158813
H	-0.666319	2.555930	1.056789

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	F4	1.402266
B1	O5	1.511501
B1	F2	1.403129
B1	F3	1.365608
O5	H7	1.028262
O5	H6	1.028716
H8	O19	0.960992
H9	O17	0.983992
H10	O21	0.961901
O11	H15	0.970003
O11	H12	0.978758
O13	H16	0.994575
O13	H14	0.960119
O17	H18	0.958821
O19	H20	0.976555
O21	H22	0.968461
O23	H24	0.971969
O23	H25	0.958815
O26	H27	0.983361
O26	H28	0.969981
O29	H31	1.016302
O29	H30	0.959926

Total SCF energy

	Value	Units
Total Energy	-1010.55836589	Eh
Nuclear Repulsion	1093.93040799	Eh
Electronic Energy	-2104.48877389	Eh
One Electron Energy	-3580.64311201	Eh
Two Electron Energy	1476.15433813	Eh
Potential Energy	-2014.99099305	Eh
Kinetic Energy	1004.43262715	Eh
Virial Ratio	2.00609871

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.86837	-3.86998	-0.00161
y	20.14381	-18.48955	1.65427
z	4.02191	-4.00400	0.01792
μ [Debye]			4.20506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55836589	Eh
Dispersion correction	-0.0132075	Eh
Final Single Point Energy	-1010.46138433	Eh
Nuclear Repulsion	1093.93040799	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF24_orca
B	-0.398181	-1.749129	-0.569366
F	0.270146	-1.079560	0.466871
F	0.231967	-2.920837	-0.877421
F	-1.737101	-1.939836	-0.198862
O	-0.405267	-0.882620	-1.807811
H	0.516940	-0.755409	-2.245542
H	-0.897738	0.016656	-1.729724
H	2.808030	-1.131871	0.024230
H	1.438271	2.197857	0.608852
H	0.497285	-0.410148	2.543070
O	-1.626376	1.311411	-1.512490
H	-1.048835	1.915743	-1.003376
O	1.903941	-0.564574	-2.762206
H	2.207467	-1.350237	-3.223112
H	-2.356715	1.101747	-0.909538
H	2.476052	-0.474639	-1.953639
O	2.247708	1.769674	0.969007
H	2.865568	2.473954	1.172908
O	3.203607	-0.409434	-0.470856
H	2.908160	0.395164	-0.002889
O	0.673042	0.395375	3.038545
H	1.355490	0.841403	2.515820
O	-3.122452	0.240674	0.708784
H	-2.684241	-0.606829	0.523222
H	-4.054609	0.044600	0.818166
O	-1.416833	1.964485	2.264159
H	-0.742894	1.393922	2.696899
H	-2.090500	1.362655	1.910836
O	-0.131089	2.839314	0.240644
H	-0.234075	3.790185	0.158813
H	-0.666319	2.555930	1.056789

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	F4	1.402266
B1	O5	1.511501
B1	F2	1.403129
B1	F3	1.365608
O5	H7	1.028262
O5	H6	1.028716
H8	O19	0.960992
H9	O17	0.983992
H10	O21	0.961901
O11	H15	0.970003
O11	H12	0.978758
O13	H16	0.994575
O13	H14	0.960119
O17	H18	0.958821
O19	H20	0.976555
O21	H22	0.968461
O23	H24	0.971969
O23	H25	0.958815
O26	H27	0.983361
O26	H28	0.969981
O29	H31	1.016302
O29	H30	0.959926

Total SCF energy

	Value	Units
Total Energy	-1010.55834893	Eh
Nuclear Repulsion	1093.93040799	Eh
Electronic Energy	-2104.48875693	Eh
One Electron Energy	-3580.64206329	Eh
Two Electron Energy	1476.15330637	Eh
Potential Energy	-2014.98987899	Eh
Kinetic Energy	1004.43153006	Eh
Virial Ratio	2.00609979

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.86837	-3.86995	-0.00159
y	20.14381	-18.48942	1.65439
z	4.02191	-4.00399	0.01792
μ [Debye]			4.20538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55834893	Eh
Dispersion correction	-0.0132075	Eh
Final Single Point Energy	-1010.46136736	Eh
Nuclear Repulsion	1093.93040799	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498064
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