/15H2O/15-agua-BF3/water CONF90

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF90_orca
B	-0.229840	-1.849494	-1.372973
F	0.277250	-0.934330	-2.323892
F	-1.451971	-2.356351	-1.824084
F	0.683384	-2.934806	-1.291191
O	-0.412101	-1.226930	-0.076629
H	0.601394	3.621808	-3.768906
H	-1.557458	2.053143	1.483200
O	0.189205	4.946161	-0.944904
H	0.052203	4.635608	-1.867977
O	-2.738288	-0.361001	0.629851
H	-3.181530	-0.050960	-0.234799
H	-0.544477	5.549298	-0.782110
H	-2.521061	0.490696	1.258695
O	-0.262227	3.893147	-3.443903
H	-0.669543	3.064124	-3.122036
O	-2.147892	1.527289	2.069748
H	-1.564593	1.090321	2.745065
O	2.056592	0.248561	3.130725
H	2.808084	0.668919	3.557144
H	2.256631	-0.719833	3.098920
O	3.405712	-0.071346	-1.095353
H	2.902476	-0.183518	-1.907582
H	3.421830	-0.964451	-0.699654
O	-3.691763	0.387703	-1.627805
H	-3.702399	-0.426306	-2.144514
H	-2.893430	0.874884	-1.942657
O	2.374069	-2.403324	2.869930
H	2.702860	-2.481568	1.956698
H	1.413971	-2.559953	2.791209
O	-0.670639	0.136880	3.806709
H	-0.761101	-0.758570	3.438145
H	0.276597	0.328363	3.683983
O	-0.394897	-2.407496	2.474988
H	-0.971831	-3.176980	2.499453
H	-0.408085	-2.100161	1.548890
O	3.119146	-2.547235	0.147473
H	3.731799	-3.244813	-0.107382
H	2.285097	-2.769009	-0.292605
O	-1.353368	1.621652	-2.239227
H	-1.090499	1.932242	-1.336385
H	-0.781832	0.860688	-2.411315
O	-0.550293	2.580302	0.154514
H	-0.245269	3.471934	-0.135522
H	0.249326	2.025622	0.287712
O	1.362166	0.727001	0.547810
H	1.669887	0.603827	1.472139
H	0.248720	-0.522026	0.134066
H	2.132481	0.541958	-0.030372
H	-1.843508	-0.738665	0.351570

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	1.413829
B1	F4	1.420763
B1	O5	1.449591
B1	F3	1.397859
O5	H47	0.988922
H6	O14	0.961818
H7	O16	0.984466
O8	H9	0.983502
O8	H12	0.963621
O10	H13	1.080750
O10	H49	1.010298
O10	H11	1.019906
O14	H15	0.978153
O16	H17	0.993595
O18	H19	0.960872
O18	H20	0.989350
O21	H22	0.962052
O21	H23	0.976972
O24	H25	0.964216
O24	H26	0.986819
O27	H28	0.973765
O27	H29	0.975970
O30	H31	0.972550
O30	H32	0.974158
O33	H35	0.975852
O33	H34	0.962059
O36	H38	0.968757
O36	H37	0.962762
O39	H40	0.990298
O39	H41	0.967127
O42	H43	0.985986
O42	H44	0.982243
O45	H46	0.981961
O45	H48	0.980775

Solvation input


CPCM Dielectric	-0.10701538Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36370617	Eh
Nuclear Repulsion	2100.32343287	Eh
Electronic Energy	-3568.68713904	Eh
One Electron Energy	-6219.44747176	Eh
Two Electron Energy	2650.76033272	Eh
Potential Energy	-2927.46880839	Eh
Kinetic Energy	1459.10510221	Eh
Virial Ratio	2.00634540

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.63697	-2.59836	2.03861
y	18.74635	-19.23983	-0.49348
z	15.55608	-15.69738	-0.14130
μ [Debye]			5.34346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36370617	Eh
Dispersion correction	-0.02391075	Eh
Final Single Point Energy	-1468.21138694	Eh
CPCM Dielectric	-0.10701538	Eh
Nuclear Repulsion	2100.32343287	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF90_orca
B	-0.226450	-1.844568	-1.370963
F	0.277483	-0.923179	-2.318539
F	-1.445904	-2.353595	-1.824197
F	0.694669	-2.922952	-1.292801
O	-0.410558	-1.225571	-0.074043
H	0.601913	3.617320	-3.765334
H	-1.556797	2.048164	1.479557
O	0.188941	4.943962	-0.943210
H	0.053816	4.635039	-1.866587
O	-2.741049	-0.363899	0.628540
H	-3.181734	-0.045442	-0.234540
H	-0.544759	5.545293	-0.781126
H	-2.527988	0.482547	1.266648
O	-0.262070	3.889940	-3.441439
H	-0.672034	3.062284	-3.121071
O	-2.147069	1.525796	2.069711
H	-1.559670	1.089300	2.742623
O	2.055553	0.252134	3.129793
H	2.810438	0.674964	3.550334
H	2.262920	-0.714942	3.087036
O	3.403735	-0.071623	-1.096769
H	2.901541	-0.187535	-1.909797
H	3.420259	-0.963662	-0.698403
O	-3.692311	0.391869	-1.626689
H	-3.710437	-0.420253	-2.145978
H	-2.891233	0.872249	-1.943375
O	2.367253	-2.400433	2.870805
H	2.698638	-2.484791	1.958339
H	1.408093	-2.559385	2.788627
O	-0.668973	0.136337	3.806026
H	-0.761046	-0.758661	3.437053
H	0.278991	0.325015	3.683524
O	-0.399165	-2.409407	2.477047
H	-0.976860	-3.178598	2.501526
H	-0.413516	-2.101351	1.550712
O	3.122077	-2.546056	0.149694
H	3.732248	-3.246432	-0.104540
H	2.287082	-2.766354	-0.290322
O	-1.353764	1.619277	-2.241078
H	-1.095408	1.931832	-1.337785
H	-0.776950	0.862715	-2.409779
O	-0.550011	2.576034	0.151829
H	-0.244405	3.468279	-0.135594
H	0.249878	2.021276	0.285072
O	1.362206	0.725803	0.547295
H	1.672876	0.604005	1.471321
H	0.250937	-0.522112	0.139725
H	2.131091	0.537271	-0.034063
H	-1.841464	-0.734983	0.350010

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	1.414499
B1	F4	1.420381
B1	O5	1.448811
B1	F3	1.396996
O5	H47	0.989003
H6	O14	0.962131
H7	O16	0.984668
O8	H9	0.983014
O8	H12	0.962386
O10	H13	1.081225
O10	H49	1.012193
O10	H11	1.020061
O14	H15	0.977610
O16	H17	0.994171
O18	H19	0.962025
O18	H20	0.989982
O21	H22	0.962626
O21	H23	0.977089
O24	H25	0.964122
O24	H26	0.986297
O27	H28	0.974436
O27	H29	0.975708
O30	H31	0.972440
O30	H32	0.974290
O33	H35	0.976320
O33	H34	0.962281
O36	H38	0.969207
O36	H37	0.963052
O39	H40	0.990140
O39	H41	0.966209
O42	H43	0.985955
O42	H44	0.982513
O45	H46	0.982433
O45	H48	0.982194

Solvation input


CPCM Dielectric	-0.10702832Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36411714	Eh
Nuclear Repulsion	2101.27963406	Eh
Electronic Energy	-3569.64375120	Eh
One Electron Energy	-6221.36564577	Eh
Two Electron Energy	2651.72189457	Eh
Potential Energy	-2927.46750897	Eh
Kinetic Energy	1459.10339184	Eh
Virial Ratio	2.00634686

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59429	-2.55274	2.04155
y	18.66688	-19.19083	-0.52394
z	15.53238	-15.68769	-0.15531
μ [Debye]			5.37191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36411714	Eh
Dispersion correction	-0.02393243	Eh
Final Single Point Energy	-1468.21153891	Eh
CPCM Dielectric	-0.10702832	Eh
Nuclear Repulsion	2101.27963406	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF90_orca
B	-0.217483	-1.831283	-1.366429
F	0.279396	-0.897826	-2.308706
F	-1.429716	-2.348452	-1.824397
F	0.719901	-2.895452	-1.294215
O	-0.408935	-1.220807	-0.067945
H	0.603202	3.608025	-3.758531
H	-1.554815	2.040717	1.478082
O	0.189271	4.938214	-0.939488
H	0.055329	4.630776	-1.862803
O	-2.744332	-0.369066	0.629075
H	-3.188396	-0.053780	-0.233917
H	-0.544808	5.536791	-0.777491
H	-2.531268	0.482023	1.260338
O	-0.261546	3.882879	-3.437628
H	-0.675523	3.057587	-3.118250
O	-2.146741	1.522927	2.071047
H	-1.554399	1.084073	2.739552
O	2.056742	0.259467	3.122196
H	2.818827	0.682589	3.532776
H	2.259326	-0.709644	3.083988
O	3.397710	-0.073674	-1.099498
H	2.898477	-0.196972	-1.914201
H	3.418908	-0.964537	-0.698125
O	-3.694239	0.401815	-1.620533
H	-3.727769	-0.404031	-2.149037
H	-2.889421	0.872830	-1.940710
O	2.355911	-2.393758	2.870078
H	2.689113	-2.485631	1.958207
H	1.397268	-2.553782	2.784538
O	-0.663244	0.135475	3.803298
H	-0.758359	-0.759822	3.436064
H	0.285510	0.320362	3.678334
O	-0.408415	-2.413540	2.480430
H	-0.988052	-3.181655	2.505325
H	-0.424622	-2.104444	1.553860
O	3.128633	-2.544325	0.154362
H	3.733628	-3.250261	-0.098465
H	2.292089	-2.760772	-0.286165
O	-1.355399	1.615070	-2.243544
H	-1.098902	1.927580	-1.339902
H	-0.772552	0.864042	-2.410908
O	-0.550794	2.566639	0.148414
H	-0.244295	3.459639	-0.135583
H	0.249595	2.011150	0.279903
O	1.363004	0.723150	0.544101
H	1.678757	0.605267	1.467751
H	0.253471	-0.519716	0.152845
H	2.129414	0.529210	-0.042329
H	-1.838527	-0.732144	0.348975

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	1.416374
B1	F4	1.419986
B1	O5	1.447548
B1	F3	1.395245
O5	H47	0.989474
H6	O14	0.962451
H7	O16	0.984932
O8	H9	0.982328
O8	H12	0.960942
O10	H13	1.080852
O10	H49	1.015266
O10	H11	1.020467
O14	H15	0.976978
O16	H17	0.995169
O18	H19	0.963526
O18	H20	0.990796
O21	H22	0.963419
O21	H23	0.977336
O24	H25	0.964276
O24	H26	0.985952
O27	H28	0.975178
O27	H29	0.975664
O30	H31	0.972350
O30	H32	0.974645
O33	H35	0.976901
O33	H34	0.962600
O36	H38	0.969907
O36	H37	0.963476
O39	H40	0.989961
O39	H41	0.965279
O42	H43	0.985923
O42	H44	0.983097
O45	H46	0.983222
O45	H48	0.984326

Solvation input


CPCM Dielectric	-0.10697202Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36473469	Eh
Nuclear Repulsion	2103.60185044	Eh
Electronic Energy	-3571.96658513	Eh
One Electron Energy	-6226.02389682	Eh
Two Electron Energy	2654.05731169	Eh
Potential Energy	-2927.46709512	Eh
Kinetic Energy	1459.10236043	Eh
Virial Ratio	2.00634799

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46926	-2.44210	2.02716
y	18.47775	-19.07387	-0.59611
z	15.48129	-15.66323	-0.18193
μ [Debye]			5.39068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36473469	Eh
Dispersion correction	-0.0239854	Eh
Final Single Point Energy	-1468.21158374	Eh
CPCM Dielectric	-0.10697202	Eh
Nuclear Repulsion	2103.60185044	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF90_orca
B	-0.207220	-1.817067	-1.362167
F	0.284746	-0.876585	-2.302624
F	-1.411929	-2.344350	-1.824835
F	0.741895	-2.871047	-1.291248
O	-0.409091	-1.212812	-0.062876
H	0.604545	3.600316	-3.753632
H	-1.552209	2.032177	1.476153
O	0.190558	4.932081	-0.935904
H	0.055612	4.624233	-1.858861
O	-2.746764	-0.373218	0.626888
H	-3.188065	-0.048706	-0.234602
H	-0.544825	5.529218	-0.772565
H	-2.536506	0.472216	1.264756
O	-0.260568	3.877027	-3.435777
H	-0.676870	3.052895	-3.115817
O	-2.146710	1.519107	2.070960
H	-1.554797	1.080761	2.740489
O	2.059450	0.264114	3.113386
H	2.825496	0.685470	3.517871
H	2.255200	-0.706977	3.081269
O	3.391057	-0.077382	-1.101652
H	2.894115	-0.205975	-1.916946
H	3.419779	-0.968093	-0.699867
O	-3.699354	0.408367	-1.616590
H	-3.738909	-0.393634	-2.150335
H	-2.892993	0.877559	-1.936674
O	2.346102	-2.388801	2.869254
H	2.680324	-2.481277	1.957901
H	1.386988	-2.547526	2.782661
O	-0.656867	0.135368	3.799378
H	-0.753338	-0.761429	3.435869
H	0.291522	0.320390	3.670202
O	-0.417925	-2.416480	2.481444
H	-0.999020	-3.183533	2.506464
H	-0.433815	-2.106975	1.555136
O	3.134196	-2.544180	0.160281
H	3.735515	-3.253547	-0.091763
H	2.297530	-2.755544	-0.283180
O	-1.359619	1.612772	-2.245377
H	-1.099653	1.923156	-1.341805
H	-0.776113	0.862257	-2.415083
O	-0.551207	2.557427	0.145876
H	-0.244673	3.451133	-0.135544
H	0.249673	2.001689	0.276074
O	1.365357	0.721266	0.540445
H	1.682913	0.606407	1.464353
H	0.254204	-0.513316	0.163946
H	2.130361	0.524544	-0.047863
H	-1.837258	-0.730568	0.347179

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	1.418096
B1	F4	1.420114
B1	O5	1.447077
B1	F3	1.394063
O5	H47	0.990305
H6	O14	0.962300
H7	O16	0.985123
O8	H9	0.982258
O8	H12	0.961270
O10	H13	1.079742
O10	H49	1.016434
O10	H11	1.020892
O14	H15	0.977177
O16	H17	0.995378
O18	H19	0.963315
O18	H20	0.991144
O21	H22	0.963427
O21	H23	0.977559
O24	H25	0.964186
O24	H26	0.986313
O27	H28	0.975100
O27	H29	0.976008
O30	H31	0.972466
O30	H32	0.974865
O33	H35	0.976777
O33	H34	0.962636
O36	H38	0.970228
O36	H37	0.963490
O39	H40	0.990133
O39	H41	0.965687
O42	H43	0.985835
O42	H44	0.983466
O45	H46	0.983687
O45	H48	0.984905

Solvation input


CPCM Dielectric	-0.10682983Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36519971	Eh
Nuclear Repulsion	2105.75984209	Eh
Electronic Energy	-3574.12504180	Eh
One Electron Energy	-6230.33897693	Eh
Two Electron Energy	2656.21393513	Eh
Potential Energy	-2927.46775472	Eh
Kinetic Energy	1459.10255502	Eh
Virial Ratio	2.00634818

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.33910	-2.32513	2.01397
y	18.31694	-18.96053	-0.64359
z	15.45286	-15.63616	-0.18329
μ [Debye]			5.39429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36519971	Eh
Dispersion correction	-0.02403634	Eh
Final Single Point Energy	-1468.21157679	Eh
CPCM Dielectric	-0.10682983	Eh
Nuclear Repulsion	2105.75984209	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF90_orca
B	-0.196257	-1.805357	-1.358133
F	0.293110	-0.862076	-2.298607
F	-1.393957	-2.342529	-1.825805
F	0.760762	-2.852579	-1.283669
O	-0.409521	-1.203389	-0.059718
H	0.606240	3.593208	-3.749479
H	-1.555472	2.029073	1.475639
O	0.191826	4.925084	-0.931914
H	0.056518	4.617599	-1.855246
O	-2.746915	-0.376031	0.625528
H	-3.190612	-0.051735	-0.235216
H	-0.544916	5.521727	-0.767111
H	-2.536517	0.468867	1.260446
O	-0.258711	3.872901	-3.434620
H	-0.678128	3.049531	-3.114866
O	-2.147453	1.515223	2.072150
H	-1.553557	1.076259	2.739024
O	2.062554	0.267004	3.105614
H	2.830623	0.686543	3.505704
H	2.256993	-0.704278	3.070324
O	3.386176	-0.081413	-1.104292
H	2.889161	-0.214874	-1.918277
H	3.422440	-0.971154	-0.700649
O	-3.704562	0.415542	-1.611376
H	-3.750662	-0.383824	-2.148407
H	-2.898062	0.884210	-1.933890
O	2.335708	-2.384590	2.868920
H	2.672667	-2.477897	1.958904
H	1.376398	-2.543845	2.782051
O	-0.650816	0.134775	3.796612
H	-0.747701	-0.763050	3.435399
H	0.296380	0.322790	3.662799
O	-0.427445	-2.418116	2.480760
H	-1.009913	-3.183987	2.505314
H	-0.441853	-2.107596	1.555326
O	3.140482	-2.544980	0.167488
H	3.738611	-3.257127	-0.083422
H	2.304247	-2.749844	-0.280330
O	-1.365827	1.614137	-2.246654
H	-1.102732	1.921936	-1.342532
H	-0.785320	0.860608	-2.418623
O	-0.551753	2.548707	0.145411
H	-0.244986	3.442776	-0.134076
H	0.249279	1.992655	0.274927
O	1.368408	0.720378	0.537501
H	1.686691	0.606485	1.461564
H	0.254667	-0.504577	0.171292
H	2.131600	0.521444	-0.052131
H	-1.837159	-0.731652	0.344891

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	1.419067
B1	F4	1.420600
B1	O5	1.446972
B1	F3	1.393469
O5	H47	0.991388
H6	O14	0.962031
H7	O16	0.985042
O8	H9	0.982546
O8	H12	0.962253
O10	H13	1.077609
O10	H49	1.016307
O10	H11	1.021232
O14	H15	0.977799
O16	H17	0.995049
O18	H19	0.962297
O18	H20	0.991181
O21	H22	0.963020
O21	H23	0.977692
O24	H25	0.964113
O24	H26	0.986969
O27	H28	0.974873
O27	H29	0.976311
O30	H31	0.972600
O30	H32	0.974903
O33	H35	0.976247
O33	H34	0.962512
O36	H38	0.970463
O36	H37	0.963259
O39	H40	0.990654
O39	H41	0.966627
O42	H43	0.985687
O42	H44	0.983677
O45	H46	0.983955
O45	H48	0.984735

Solvation input


CPCM Dielectric	-0.10676563Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36550489	Eh
Nuclear Repulsion	2107.49943105	Eh
Electronic Energy	-3575.86493594	Eh
One Electron Energy	-6233.80871972	Eh
Two Electron Energy	2657.94378378	Eh
Potential Energy	-2927.47281516	Eh
Kinetic Energy	1459.10731027	Eh
Virial Ratio	2.00634511

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.20185	-2.21029	1.99156
y	18.19690	-18.87588	-0.67898
z	15.40579	-15.61035	-0.20456
μ [Debye]			5.37346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36550489	Eh
Dispersion correction	-0.02407819	Eh
Final Single Point Energy	-1468.21154868	Eh
CPCM Dielectric	-0.10676563	Eh
Nuclear Repulsion	2107.49943105	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF90_orca
B	-0.192064	-1.805249	-1.357121
F	0.298660	-0.864822	-2.298889
F	-1.388204	-2.344885	-1.826434
F	0.764106	-2.853328	-1.276458
O	-0.408905	-1.199741	-0.060991
H	0.607204	3.591054	-3.748110
H	-1.557082	2.028853	1.476239
O	0.192446	4.922466	-0.930453
H	0.057125	4.615713	-1.854273
O	-2.746051	-0.375962	0.623860
H	-3.191002	-0.050405	-0.235860
H	-0.544436	5.519294	-0.764981
H	-2.536756	0.466447	1.260442
O	-0.257386	3.872997	-3.434388
H	-0.678758	3.050021	-3.115137
O	-2.148401	1.514520	2.072703
H	-1.556007	1.076032	2.740484
O	2.065615	0.267012	3.101460
H	2.834618	0.683624	3.501689
H	2.252272	-0.706072	3.073535
O	3.387324	-0.082550	-1.106182
H	2.887928	-0.217525	-1.918135
H	3.425676	-0.970967	-0.700377
O	-3.707775	0.417442	-1.609903
H	-3.753381	-0.382369	-2.145907
H	-2.902800	0.888491	-1.933454
O	2.333356	-2.383589	2.867453
H	2.671475	-2.477939	1.958168
H	1.374060	-2.543569	2.782014
O	-0.648639	0.134851	3.795917
H	-0.745649	-0.762946	3.434619
H	0.297755	0.324911	3.660526
O	-0.430106	-2.417221	2.479023
H	-1.013672	-3.182166	2.502898
H	-0.443286	-2.105507	1.554318
O	3.143969	-2.545360	0.170137
H	3.741351	-3.258607	-0.078786
H	2.308013	-2.748122	-0.279094
O	-1.370722	1.617637	-2.246508
H	-1.105441	1.923545	-1.342061
H	-0.794085	0.861209	-2.420519
O	-0.552682	2.546958	0.145665
H	-0.245382	3.440978	-0.133057
H	0.248081	1.990599	0.275594
O	1.369738	0.721372	0.536236
H	1.687847	0.606680	1.460224
H	0.256066	-0.500975	0.169683
H	2.132075	0.522085	-0.053613
H	-1.837389	-0.731935	0.342307

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	1.418499
B1	F4	1.420999
B1	O5	1.446932
B1	F3	1.393633
O5	H47	0.991802
H6	O14	0.961992
H7	O16	0.984868
O8	H9	0.982778
O8	H12	0.962590
O10	H13	1.076426
O10	H49	1.015704
O10	H11	1.021316
O14	H15	0.978144
O16	H17	0.994552
O18	H19	0.961829
O18	H20	0.991218
O21	H22	0.962747
O21	H23	0.977463
O24	H25	0.963887
O24	H26	0.987197
O27	H28	0.974693
O27	H29	0.976290
O30	H31	0.972618
O30	H32	0.974738
O33	H35	0.975919
O33	H34	0.962424
O36	H38	0.970435
O36	H37	0.963094
O39	H40	0.990948
O39	H41	0.966940
O42	H43	0.985592
O42	H44	0.983686
O45	H46	0.983921
O45	H48	0.984274

Solvation input


CPCM Dielectric	-0.10667701Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36548082	Eh
Nuclear Repulsion	2107.56333254	Eh
Electronic Energy	-3575.92881337	Eh
One Electron Energy	-6233.93623071	Eh
Two Electron Energy	2658.00741735	Eh
Potential Energy	-2927.47904890	Eh
Kinetic Energy	1459.11356807	Eh
Virial Ratio	2.00634078

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.14578	-2.17711	1.96866
y	18.20396	-18.88488	-0.68092
z	15.39818	-15.59800	-0.19983
μ [Debye]			5.31911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36548082	Eh
Dispersion correction	-0.02407926	Eh
Final Single Point Energy	-1468.21155405	Eh
CPCM Dielectric	-0.10667701	Eh
Nuclear Repulsion	2107.56333254	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF90_orca
B	-0.192064	-1.805249	-1.357121
F	0.298660	-0.864822	-2.298889
F	-1.388204	-2.344885	-1.826434
F	0.764106	-2.853328	-1.276458
O	-0.408905	-1.199741	-0.060991
H	0.607204	3.591054	-3.748110
H	-1.557082	2.028853	1.476239
O	0.192446	4.922466	-0.930453
H	0.057125	4.615713	-1.854273
O	-2.746051	-0.375962	0.623860
H	-3.191002	-0.050405	-0.235860
H	-0.544436	5.519294	-0.764981
H	-2.536756	0.466447	1.260442
O	-0.257386	3.872997	-3.434388
H	-0.678758	3.050021	-3.115137
O	-2.148401	1.514520	2.072703
H	-1.556007	1.076032	2.740484
O	2.065615	0.267012	3.101460
H	2.834618	0.683624	3.501689
H	2.252272	-0.706072	3.073535
O	3.387324	-0.082550	-1.106182
H	2.887928	-0.217525	-1.918135
H	3.425676	-0.970967	-0.700377
O	-3.707775	0.417442	-1.609903
H	-3.753381	-0.382369	-2.145907
H	-2.902800	0.888491	-1.933454
O	2.333356	-2.383589	2.867453
H	2.671475	-2.477939	1.958168
H	1.374060	-2.543569	2.782014
O	-0.648639	0.134851	3.795917
H	-0.745649	-0.762946	3.434619
H	0.297755	0.324911	3.660526
O	-0.430106	-2.417221	2.479023
H	-1.013672	-3.182166	2.502898
H	-0.443286	-2.105507	1.554318
O	3.143969	-2.545360	0.170137
H	3.741351	-3.258607	-0.078786
H	2.308013	-2.748122	-0.279094
O	-1.370722	1.617637	-2.246508
H	-1.105441	1.923545	-1.342061
H	-0.794085	0.861209	-2.420519
O	-0.552682	2.546958	0.145665
H	-0.245382	3.440978	-0.133057
H	0.248081	1.990599	0.275594
O	1.369738	0.721372	0.536236
H	1.687847	0.606680	1.460224
H	0.256066	-0.500975	0.169683
H	2.132075	0.522085	-0.053613
H	-1.837389	-0.731935	0.342307

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	1.418499
B1	F4	1.420999
B1	O5	1.446932
B1	F3	1.393633
O5	H47	0.991802
H6	O14	0.961992
H7	O16	0.984868
O8	H9	0.982778
O8	H12	0.962590
O10	H13	1.076426
O10	H49	1.015704
O10	H11	1.021316
O14	H15	0.978144
O16	H17	0.994552
O18	H19	0.961829
O18	H20	0.991218
O21	H22	0.962747
O21	H23	0.977463
O24	H25	0.963887
O24	H26	0.987197
O27	H28	0.974693
O27	H29	0.976290
O30	H31	0.972618
O30	H32	0.974738
O33	H35	0.975919
O33	H34	0.962424
O36	H38	0.970435
O36	H37	0.963094
O39	H40	0.990948
O39	H41	0.966940
O42	H43	0.985592
O42	H44	0.983686
O45	H46	0.983921
O45	H48	0.984274

Solvation input


CPCM Dielectric	-0.10667751Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36545847	Eh
Nuclear Repulsion	2107.56333254	Eh
Electronic Energy	-3575.92879101	Eh
One Electron Energy	-6233.93489635	Eh
Two Electron Energy	2658.00610533	Eh
Potential Energy	-2927.47740366	Eh
Kinetic Energy	1459.11194519	Eh
Virial Ratio	2.00634188

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.14578	-2.17704	1.96873
y	18.20396	-18.88488	-0.68092
z	15.39818	-15.59814	-0.19996
μ [Debye]			5.31931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36545847	Eh
Dispersion correction	-0.02407926	Eh
Final Single Point Energy	-1468.2115317	Eh
CPCM Dielectric	-0.10667751	Eh
Nuclear Repulsion	2107.56333254	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/water CONF90_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496697
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30BF3O15
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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