/9H2O/9Agua-BF3/gas CONF1

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF1_orca
B	-0.040904	-1.446056	0.091086
F	-1.195379	-2.188473	0.309275
F	0.064519	-0.455007	1.087843
F	1.093141	-2.261648	0.151478
O	-0.115217	-0.843383	-1.259963
H	-0.992959	-0.221816	-1.503346
H	0.729465	-0.371002	-1.577905
H	-1.548922	0.700388	1.956857
H	1.950447	3.436596	-0.309176
H	2.748651	-1.546154	0.178173
O	1.983560	0.453697	-1.930227
H	1.859428	1.308200	-1.471832
O	-2.010295	0.577528	-1.750159
H	-1.805883	1.455410	-1.296502
H	2.729379	0.029450	-1.482864
H	-2.789961	0.211484	-1.300279
O	1.504725	2.589494	-0.243257
H	1.872243	2.139676	0.558863
O	-2.285360	1.313804	1.881367
H	-2.996084	0.784434	1.500776
O	3.507594	-0.944178	0.106766
H	4.293872	-1.493289	0.126764
O	-1.391356	2.676575	-0.370440
H	-1.706457	2.381014	0.506120
H	-0.423905	2.722198	-0.305400
O	-3.665037	-0.744066	0.143404
H	-4.492704	-1.220585	0.056200
H	-2.976159	-1.410882	0.272072
O	2.521974	1.156058	1.765187
H	1.753300	0.676360	2.087202
H	3.044510	0.479446	1.304122

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	1.398176
B1	F3	1.409545
B1	F2	1.389821
B1	O5	1.481240
O5	H6	1.102729
O5	H7	1.018685
H6	O13	1.317133
H8	O19	0.961415
H9	O17	0.959477
H10	O21	0.971323
O11	H12	0.977604
O11	H15	0.967660
O13	H14	1.009092
O13	H16	0.971730
O17	H18	0.990355
O19	H20	0.964474
O21	H22	0.959248
O23	H24	0.977242
O23	H25	0.970708
O26	H27	0.959014
O26	H28	0.967343
O29	H31	0.971303
O29	H30	0.961594

Total SCF energy

	Value	Units
Total Energy	-1010.55980713	Eh
Nuclear Repulsion	1106.03742409	Eh
Electronic Energy	-2116.59723122	Eh
One Electron Energy	-3604.60019500	Eh
Two Electron Energy	1488.00296378	Eh
Potential Energy	-2014.97767978	Eh
Kinetic Energy	1004.41787264	Eh
Virial Ratio	2.00611492

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18441	-0.44221	0.74220
y	15.10553	-15.57091	-0.46539
z	-2.37177	2.74393	0.37216
μ [Debye]			2.41933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55980713	Eh
Dispersion correction	-0.01372665	Eh
Final Single Point Energy	-1010.46088509	Eh
Nuclear Repulsion	1106.03742409	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF1_orca
B	-0.041641	-1.445813	0.091220
F	-1.196684	-2.187573	0.312254
F	0.064215	-0.452516	1.086438
F	1.092571	-2.262001	0.153604
O	-0.115716	-0.844413	-1.260052
H	-0.992767	-0.221315	-1.504537
H	0.729742	-0.372211	-1.577694
H	-1.551103	0.699385	1.955952
H	1.949081	3.436615	-0.309463
H	2.748653	-1.547691	0.179154
O	1.981488	0.453673	-1.931354
H	1.857753	1.308713	-1.473335
O	-2.010969	0.578773	-1.751223
H	-1.804148	1.456118	-1.297461
H	2.728138	0.030449	-1.484248
H	-2.788810	0.213283	-1.297516
O	1.504808	2.589037	-0.242011
H	1.874618	2.139371	0.559215
O	-2.288683	1.311814	1.881850
H	-2.996944	0.780754	1.499007
O	3.507015	-0.945278	0.106828
H	4.294437	-1.492158	0.130545
O	-1.390554	2.675992	-0.368955
H	-1.707537	2.380273	0.506681
H	-0.423312	2.719727	-0.302366
O	-3.662523	-0.743268	0.144063
H	-4.491003	-1.217531	0.053452
H	-2.975314	-1.411606	0.271603
O	2.524365	1.157341	1.762770
H	1.756274	0.677820	2.086565
H	3.044793	0.479512	1.301221

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	1.398746
B1	F3	1.410072
B1	F2	1.390391
B1	O5	1.480914
O5	H6	1.103287
O5	H7	1.019152
H6	O13	1.318230
H8	O19	0.961553
H9	O17	0.959331
H10	O21	0.971208
O11	H12	0.977847
O11	H15	0.967734
O13	H14	1.009163
O13	H16	0.971838
O17	H18	0.990415
O19	H20	0.964483
O21	H22	0.958996
O23	H24	0.977070
O23	H25	0.970517
O26	H27	0.958913
O26	H28	0.967057
O29	H31	0.971249
O29	H30	0.961638

Total SCF energy

	Value	Units
Total Energy	-1010.55985982	Eh
Nuclear Repulsion	1106.07643461	Eh
Electronic Energy	-2116.63629443	Eh
One Electron Energy	-3604.67532375	Eh
Two Electron Energy	1488.03902932	Eh
Potential Energy	-2014.97502903	Eh
Kinetic Energy	1004.41516920	Eh
Virial Ratio	2.00611768

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19490	-0.44496	0.74995
y	15.09946	-15.56685	-0.46739
z	-2.38150	2.74829	0.36679
μ [Debye]			2.43191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55985982	Eh
Dispersion correction	-0.01372991	Eh
Final Single Point Energy	-1010.46090291	Eh
Nuclear Repulsion	1106.07643461	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF1_orca
B	-0.043215	-1.443488	0.092728
F	-1.198728	-2.184647	0.322056
F	0.065216	-0.444703	1.084126
F	1.091054	-2.261359	0.157944
O	-0.118566	-0.847482	-1.259555
H	-0.994220	-0.221356	-1.504403
H	0.727548	-0.374022	-1.577879
H	-1.559728	0.695203	1.956651
H	1.944440	3.437292	-0.309823
H	2.748650	-1.551724	0.180642
O	1.974178	0.452132	-1.934144
H	1.851890	1.307684	-1.475825
O	-2.010759	0.583223	-1.754421
H	-1.802312	1.458590	-1.297365
H	2.723589	0.031039	-1.489541
H	-2.785232	0.217042	-1.294733
O	1.506053	2.587035	-0.240736
H	1.880093	2.137470	0.559438
O	-2.299215	1.305681	1.882008
H	-3.001628	0.769427	1.494856
O	3.505411	-0.947583	0.108979
H	4.296235	-1.488484	0.142393
O	-1.386260	2.673861	-0.363656
H	-1.709825	2.378656	0.509367
H	-0.419367	2.712905	-0.291597
O	-3.654571	-0.740425	0.139010
H	-4.485336	-1.209470	0.044025
H	-2.971122	-1.411383	0.271996
O	2.533108	1.161241	1.754495
H	1.765971	0.683672	2.083960
H	3.046953	0.479250	1.291218

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	1.399904
B1	F3	1.411453
B1	F2	1.391804
B1	O5	1.479720
O5	H6	1.103972
O5	H7	1.020492
H6	O13	1.320306
H8	O19	0.961819
H9	O17	0.959111
H10	O21	0.970984
O11	H12	0.978253
O11	H15	0.967785
O13	H14	1.009266
O13	H16	0.972219
O17	H18	0.991107
O19	H20	0.964800
O21	H22	0.958693
O23	H24	0.976734
O23	H25	0.970360
O26	H27	0.958747
O26	H28	0.966940
O29	H31	0.971480
O29	H30	0.961831

Total SCF energy

	Value	Units
Total Energy	-1010.56001799	Eh
Nuclear Repulsion	1106.38493234	Eh
Electronic Energy	-2116.94495033	Eh
One Electron Energy	-3605.29340089	Eh
Two Electron Energy	1488.34845055	Eh
Potential Energy	-2014.96695355	Eh
Kinetic Energy	1004.40693555	Eh
Virial Ratio	2.00612609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20573	-0.44623	0.75951
y	15.07175	-15.54543	-0.47368
z	-2.40155	2.76754	0.36600
μ [Debye]			2.45804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56001799	Eh
Dispersion correction	-0.01374306	Eh
Final Single Point Energy	-1010.46091008	Eh
Nuclear Repulsion	1106.38493234	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF1_orca
B	-0.043274	-1.441843	0.094113
F	-1.198525	-2.182788	0.324219
F	0.066076	-0.442944	1.084800
F	1.090454	-2.259938	0.158608
O	-0.119369	-0.847787	-1.258883
H	-0.993886	-0.221257	-1.504753
H	0.726574	-0.374408	-1.577774
H	-1.561879	0.694515	1.959225
H	1.942063	3.437053	-0.312264
H	2.748273	-1.550738	0.182010
O	1.971931	0.451865	-1.934174
H	1.850534	1.306914	-1.474854
O	-2.009857	0.583312	-1.753546
H	-1.800106	1.458647	-1.297143
H	2.722289	0.030218	-1.492038
H	-2.784700	0.217870	-1.293778
O	1.505024	2.586129	-0.241084
H	1.884168	2.137032	0.557292
O	-2.301842	1.304234	1.883980
H	-3.002825	0.769402	1.492099
O	3.505301	-0.946920	0.108571
H	4.295902	-1.488165	0.145441
O	-1.386115	2.673418	-0.361007
H	-1.708649	2.376973	0.512010
H	-0.418856	2.712497	-0.290495
O	-3.654705	-0.740289	0.138653
H	-4.484689	-1.210107	0.040249
H	-2.969735	-1.410985	0.267000
O	2.535171	1.160710	1.752845
H	1.767878	0.684734	2.084171
H	3.047700	0.477924	1.288722

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	1.399564
B1	F3	1.411105
B1	F2	1.391601
B1	O5	1.479625
O5	H6	1.103527
O5	H7	1.020489
H6	O13	1.319631
H8	O19	0.961751
H9	O17	0.959240
H10	O21	0.971124
O11	H12	0.978172
O11	H15	0.967630
O13	H14	1.009213
O13	H16	0.972274
O17	H18	0.991384
O19	H20	0.964880
O21	H22	0.958830
O23	H24	0.976763
O23	H25	0.970613
O26	H27	0.958794
O26	H28	0.967207
O29	H31	0.971747
O29	H30	0.961805

Total SCF energy

	Value	Units
Total Energy	-1010.56007720	Eh
Nuclear Repulsion	1106.56320418	Eh
Electronic Energy	-2117.12328138	Eh
One Electron Energy	-3605.64910941	Eh
Two Electron Energy	1488.52582803	Eh
Potential Energy	-2014.96942979	Eh
Kinetic Energy	1004.40935259	Eh
Virial Ratio	2.00612372

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21146	-0.44341	0.76805
y	15.05873	-15.53296	-0.47423
z	-2.42099	2.77640	0.35540
μ [Debye]			2.46582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5600772	Eh
Dispersion correction	-0.01374767	Eh
Final Single Point Energy	-1010.46091173	Eh
Nuclear Repulsion	1106.56320418	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF1_orca
B	-0.043389	-1.439598	0.096839
F	-1.198634	-2.179623	0.327790
F	0.067085	-0.440385	1.085829
F	1.089581	-2.257813	0.160755
O	-0.120571	-0.848011	-1.257254
H	-0.993643	-0.220750	-1.503762
H	0.725190	-0.375045	-1.577092
H	-1.565952	0.693174	1.966352
H	1.940859	3.435560	-0.314955
H	2.747608	-1.548787	0.182345
O	1.968827	0.450982	-1.935308
H	1.848134	1.305569	-1.475061
O	-2.007723	0.584648	-1.752289
H	-1.798479	1.459381	-1.294815
H	2.720628	0.028841	-1.496609
H	-2.784759	0.219397	-1.296192
O	1.505115	2.583812	-0.244377
H	1.883087	2.135992	0.555563
O	-2.305376	1.302593	1.885658
H	-3.005617	0.768948	1.491068
O	3.505276	-0.945504	0.108578
H	4.295027	-1.487869	0.150845
O	-1.384074	2.672912	-0.356593
H	-1.708014	2.375608	0.515735
H	-0.416478	2.710041	-0.285893
O	-3.654864	-0.741141	0.131103
H	-4.483610	-1.213183	0.033083
H	-2.968152	-1.409756	0.263429
O	2.540492	1.160861	1.748503
H	1.773007	0.688919	2.085029
H	3.049790	0.475509	1.283912

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	1.398993
B1	F3	1.410224
B1	F2	1.391246
B1	O5	1.479696
O5	H6	1.102940
O5	H7	1.020443
H6	O13	1.318632
H8	O19	0.961588
H9	O17	0.959338
H10	O21	0.971315
O11	H12	0.978117
O11	H15	0.967401
O13	H14	1.009071
O13	H16	0.972223
O17	H18	0.991620
O19	H20	0.964788
O21	H22	0.958985
O23	H24	0.976874
O23	H25	0.970886
O26	H27	0.958776
O26	H28	0.967538
O29	H31	0.972079
O29	H30	0.961776

Total SCF energy

	Value	Units
Total Energy	-1010.56012445	Eh
Nuclear Repulsion	1106.83483936	Eh
Electronic Energy	-2117.39496382	Eh
One Electron Energy	-3606.19987154	Eh
Two Electron Energy	1488.80490773	Eh
Potential Energy	-2014.97435466	Eh
Kinetic Energy	1004.41423021	Eh
Virial Ratio	2.00611888

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20886	-0.44182	0.76705
y	15.03707	-15.51272	-0.47565
z	-2.43366	2.79783	0.36418
μ [Debye]			2.47382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56012445	Eh
Dispersion correction	-0.01375314	Eh
Final Single Point Energy	-1010.46090978	Eh
Nuclear Repulsion	1106.83483936	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF1_orca
B	-0.043678	-1.437908	0.099640
F	-1.198993	-2.177497	0.332874
F	0.067664	-0.437274	1.086658
F	1.089197	-2.256288	0.164091
O	-0.121840	-0.848288	-1.255389
H	-0.994780	-0.220251	-1.501050
H	0.723767	-0.375447	-1.576475
H	-1.570791	0.691271	1.971177
H	1.939110	3.433725	-0.319642
H	2.747097	-1.547887	0.182071
O	1.966367	0.450313	-1.937186
H	1.845965	1.304845	-1.476265
O	-2.006540	0.587326	-1.752310
H	-1.798619	1.460812	-1.292027
H	2.719835	0.028720	-1.501005
H	-2.784688	0.220903	-1.298967
O	1.504373	2.581764	-0.245591
H	1.888191	2.134620	0.552077
O	-2.310070	1.300351	1.887354
H	-3.008887	0.766550	1.490647
O	3.505146	-0.944895	0.110513
H	4.294498	-1.487464	0.156233
O	-1.382098	2.672296	-0.351897
H	-1.706798	2.374082	0.519747
H	-0.414491	2.707798	-0.281301
O	-3.654348	-0.741383	0.125245
H	-4.481979	-1.214953	0.024916
H	-2.966705	-1.408709	0.258908
O	2.544841	1.161631	1.745239
H	1.778285	0.691077	2.085425
H	3.051388	0.475446	1.278507

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	1.399037
B1	F3	1.409918
B1	F2	1.391453
B1	O5	1.479819
O5	H6	1.103088
O5	H7	1.020650
H6	O13	1.318700
H8	O19	0.961529
H9	O17	0.959332
H10	O21	0.971266
O11	H12	0.978351
O11	H15	0.967320
O13	H14	1.008994
O13	H16	0.972265
O17	H18	0.991730
O19	H20	0.964710
O21	H22	0.958931
O23	H24	0.976793
O23	H25	0.970828
O26	H27	0.958805
O26	H28	0.967493
O29	H31	0.972254
O29	H30	0.961642

Total SCF energy

	Value	Units
Total Energy	-1010.56013864	Eh
Nuclear Repulsion	1106.95061017	Eh
Electronic Energy	-2117.51074881	Eh
One Electron Energy	-3606.43390010	Eh
Two Electron Energy	1488.92315129	Eh
Potential Energy	-2014.97562176	Eh
Kinetic Energy	1004.41548312	Eh
Virial Ratio	2.00611764

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21233	-0.44108	0.77125
y	15.01717	-15.49631	-0.47915
z	-2.46333	2.82075	0.35742
μ [Debye]			2.48027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56013864	Eh
Dispersion correction	-0.0137565	Eh
Final Single Point Energy	-1010.46090544	Eh
Nuclear Repulsion	1106.95061017	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF1_orca
B	-0.044269	-1.435978	0.102675
F	-1.199582	-2.175691	0.337838
F	0.067536	-0.433962	1.088151
F	1.088791	-2.254644	0.167714
O	-0.122866	-0.848187	-1.253383
H	-0.995234	-0.218715	-1.499500
H	0.722928	-0.376464	-1.575935
H	-1.576273	0.688525	1.975296
H	1.938913	3.431443	-0.323759
H	2.746261	-1.546157	0.184904
O	1.964702	0.449365	-1.940514
H	1.844183	1.303809	-1.478996
O	-2.006019	0.590321	-1.752203
H	-1.797083	1.462627	-1.290063
H	2.720023	0.029109	-1.506456
H	-2.784545	0.223723	-1.299452
O	1.504836	2.579339	-0.248416
H	1.889216	2.132964	0.549425
O	-2.315378	1.297632	1.890402
H	-3.012299	0.764315	1.489673
O	3.505210	-0.944751	0.110275
H	4.293839	-1.487848	0.162214
O	-1.380882	2.671461	-0.346439
H	-1.705726	2.372309	0.524663
H	-0.413242	2.705743	-0.276417
O	-3.654713	-0.742125	0.120202
H	-4.480722	-1.217723	0.015780
H	-2.965887	-1.408078	0.253630
O	2.550277	1.163430	1.740498
H	1.784971	0.694999	2.086418
H	3.053510	0.474497	1.273995

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	1.399382
B1	F3	1.409858
B1	F2	1.391842
B1	O5	1.480057
O5	H6	1.103555
O5	H7	1.020750
H6	O13	1.319123
H8	O19	0.961506
H9	O17	0.959260
H10	O21	0.971217
O11	H12	0.978569
O11	H15	0.967229
O13	H14	1.009032
O13	H16	0.972358
O17	H18	0.991740
O19	H20	0.964733
O21	H22	0.958951
O23	H24	0.976644
O23	H25	0.970776
O26	H27	0.958847
O26	H28	0.967356
O29	H31	0.972367
O29	H30	0.961656

Total SCF energy

	Value	Units
Total Energy	-1010.56010654	Eh
Nuclear Repulsion	1106.91872387	Eh
Electronic Energy	-2117.47883041	Eh
One Electron Energy	-3606.36822490	Eh
Two Electron Energy	1488.88939449	Eh
Potential Energy	-2014.97393034	Eh
Kinetic Energy	1004.41382380	Eh
Virial Ratio	2.00611927

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21820	-0.44298	0.77522
y	14.99779	-15.47851	-0.48072
z	-2.48963	2.84645	0.35681
μ [Debye]			2.48963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56010654	Eh
Dispersion correction	-0.01375732	Eh
Final Single Point Energy	-1010.46090093	Eh
Nuclear Repulsion	1106.91872387	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF1_orca
B	-0.044715	-1.434610	0.104530
F	-1.200136	-2.174522	0.338920
F	0.066598	-0.432541	1.089912
F	1.088469	-2.253409	0.169915
O	-0.122830	-0.847016	-1.251884
H	-0.994376	-0.216563	-1.499424
H	0.723388	-0.377456	-1.575548
H	-1.579305	0.685708	1.977937
H	1.939778	3.429746	-0.327551
H	2.745738	-1.545430	0.183724
O	1.965337	0.448690	-1.943054
H	1.845362	1.302978	-1.481103
O	-2.005754	0.591999	-1.751410
H	-1.796852	1.463900	-1.288332
H	2.721043	0.028507	-1.509750
H	-2.784920	0.225196	-1.299938
O	1.505366	2.577945	-0.250739
H	1.890333	2.132375	0.547241
O	-2.317023	1.296409	1.892080
H	-3.014602	0.764191	1.491260
O	3.505533	-0.944756	0.111780
H	4.293404	-1.488649	0.164399
O	-1.380964	2.671340	-0.343663
H	-1.706378	2.372178	0.527197
H	-0.413310	2.705081	-0.273635
O	-3.656038	-0.743665	0.116095
H	-4.481069	-1.220662	0.010708
H	-2.966976	-1.408710	0.252759
O	2.552459	1.164937	1.739279
H	1.788003	0.696862	2.087390
H	3.054944	0.475243	1.273126

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	1.399576
B1	F3	1.409791
B1	F2	1.391907
B1	O5	1.480280
O5	H6	1.103784
O5	H7	1.020456
H6	O13	1.319149
H8	O19	0.961538
H9	O17	0.959260
H10	O21	0.971223
O11	H12	0.978571
O11	H15	0.967160
O13	H14	1.009105
O13	H16	0.972353
O17	H18	0.991718
O19	H20	0.964639
O21	H22	0.958816
O23	H24	0.976621
O23	H25	0.970771
O26	H27	0.958806
O26	H28	0.967351
O29	H31	0.972352
O29	H30	0.961597

Total SCF energy

	Value	Units
Total Energy	-1010.56003880	Eh
Nuclear Repulsion	1106.80845453	Eh
Electronic Energy	-2117.36849333	Eh
One Electron Energy	-3606.15155875	Eh
Two Electron Energy	1488.78306542	Eh
Potential Energy	-2014.97303087	Eh
Kinetic Energy	1004.41299207	Eh
Virial Ratio	2.00612004

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22288	-0.44874	0.77414
y	14.98461	-15.46663	-0.48202
z	-2.50507	2.86131	0.35624
μ [Debye]			2.48855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5600388	Eh
Dispersion correction	-0.01375343	Eh
Final Single Point Energy	-1010.46090151	Eh
Nuclear Repulsion	1106.80845453	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF1_orca
B	-0.044715	-1.434610	0.104530
F	-1.200136	-2.174522	0.338920
F	0.066598	-0.432541	1.089912
F	1.088469	-2.253409	0.169915
O	-0.122830	-0.847016	-1.251884
H	-0.994376	-0.216563	-1.499424
H	0.723388	-0.377456	-1.575548
H	-1.579305	0.685708	1.977937
H	1.939778	3.429746	-0.327551
H	2.745738	-1.545430	0.183724
O	1.965337	0.448690	-1.943054
H	1.845362	1.302978	-1.481103
O	-2.005754	0.591999	-1.751410
H	-1.796852	1.463900	-1.288332
H	2.721043	0.028507	-1.509750
H	-2.784920	0.225196	-1.299938
O	1.505366	2.577945	-0.250739
H	1.890333	2.132375	0.547241
O	-2.317023	1.296409	1.892080
H	-3.014602	0.764191	1.491260
O	3.505533	-0.944756	0.111780
H	4.293404	-1.488649	0.164399
O	-1.380964	2.671340	-0.343663
H	-1.706378	2.372178	0.527197
H	-0.413310	2.705081	-0.273635
O	-3.656038	-0.743665	0.116095
H	-4.481069	-1.220662	0.010708
H	-2.966976	-1.408710	0.252759
O	2.552459	1.164937	1.739279
H	1.788003	0.696862	2.087390
H	3.054944	0.475243	1.273126

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	1.399576
B1	F3	1.409791
B1	F2	1.391907
B1	O5	1.480280
O5	H6	1.103784
O5	H7	1.020456
H6	O13	1.319149
H8	O19	0.961538
H9	O17	0.959260
H10	O21	0.971223
O11	H12	0.978571
O11	H15	0.967160
O13	H14	1.009105
O13	H16	0.972353
O17	H18	0.991718
O19	H20	0.964639
O21	H22	0.958816
O23	H24	0.976621
O23	H25	0.970771
O26	H27	0.958806
O26	H28	0.967351
O29	H31	0.972352
O29	H30	0.961597

Total SCF energy

	Value	Units
Total Energy	-1010.56003747	Eh
Nuclear Repulsion	1106.80845453	Eh
Electronic Energy	-2117.36849200	Eh
One Electron Energy	-3606.15131955	Eh
Two Electron Energy	1488.78282755	Eh
Potential Energy	-2014.97291955	Eh
Kinetic Energy	1004.41288208	Eh
Virial Ratio	2.00612015

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22288	-0.44876	0.77412
y	14.98461	-15.46659	-0.48199
z	-2.50507	2.86133	0.35626
μ [Debye]			2.48848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56003747	Eh
Dispersion correction	-0.01375343	Eh
Final Single Point Energy	-1010.46090018	Eh
Nuclear Repulsion	1106.80845453	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498013
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