/15H2O/14H2OBF3OH/gas CONF19

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF19_orca
B	0.404749	0.740490	-1.601914
F	-0.707023	1.085915	-2.399177
F	1.259370	-0.071537	-2.376497
F	1.079860	1.953823	-1.295617
O	-0.000665	0.079554	-0.382480
H	-3.014494	2.637479	0.247717
H	3.564450	-1.418536	0.154913
O	-0.541067	-2.774417	-2.561517
H	-0.095541	-2.054978	-3.017219
O	0.024544	3.350795	1.051836
H	0.443684	2.697133	1.622294
H	-0.036114	-2.862547	-1.731973
H	0.291536	3.077585	0.167262
O	-2.769408	2.832064	1.170089
H	-1.861390	3.182292	1.130983
O	3.091857	-1.855218	0.898197
H	2.790496	-1.113375	1.439809
O	-0.088115	-0.513503	3.598396
H	-0.160985	-1.435385	3.314411
H	-0.858037	-0.092064	3.172815
O	-2.618530	-1.379446	-1.299540
H	-2.073385	-1.966504	-1.859019
H	-1.976182	-0.712459	-1.029824
O	4.109503	-0.339836	-1.129233
H	3.344889	-0.301960	-1.712998
H	4.088337	0.510914	-0.648154
O	-1.982700	0.395438	1.788858
H	-2.381477	1.299836	1.682388
H	-1.351135	0.332595	1.054576
O	0.693404	-2.502117	-0.069223
H	1.628173	-2.381503	0.238175
H	0.187245	-2.793411	0.716015
O	-3.090579	-2.092565	1.338679
H	-2.936188	-1.170309	1.621269
H	-3.039893	-2.023190	0.364131
O	1.635688	0.675043	1.877000
H	1.099544	0.494032	1.085228
H	1.125871	0.272751	2.618603
O	-0.808548	-3.030949	2.158704
H	-1.718546	-2.733057	1.857630
H	-0.908805	-3.924043	2.490371
O	3.640674	1.983505	0.339164
H	2.960361	2.324552	-0.249162
H	3.131525	1.602684	1.071775
O	-3.266050	1.887423	-1.469371
H	-2.391306	1.776253	-1.865117
H	0.253531	-0.874508	-0.340970
H	-3.611444	0.991320	-1.428550

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.421889
B1	F3	1.410583
B1	O5	1.445066
B1	F2	1.411022
O5	H47	0.988217
H6	O14	0.974013
H7	O16	0.983111
O8	H12	0.975135
O8	H9	0.961119
O10	H11	0.963522
O10	H13	0.963535
O14	H15	0.974005
O16	H17	0.966692
O18	H20	0.975454
O18	H19	0.967380
O21	H23	0.964484
O21	H22	0.977158
O24	H25	0.962731
O24	H26	0.977579
O27	H29	0.970564
O27	H28	0.994130
O30	H31	0.991380
O30	H32	0.978595
O33	H34	0.976857
O33	H35	0.978328
O36	H38	0.985762
O36	H37	0.973200
O39	H41	0.957952
O39	H40	1.003734
O42	H44	0.970039
O42	H43	0.961908
O45	H48	0.961230
O45	H46	0.966515

Total SCF energy

	Value	Units
Total Energy	-1467.79175591	Eh
Nuclear Repulsion	2133.77017971	Eh
Electronic Energy	-3601.56193562	Eh
One Electron Energy	-6307.95208526	Eh
Two Electron Energy	2706.39014964	Eh
Potential Energy	-2926.62160758	Eh
Kinetic Energy	1458.82985167	Eh
Virial Ratio	2.00614321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.15958	4.80089	-0.35868
y	-9.96956	8.92534	-1.04422
z	18.60403	-18.49490	0.10913
μ [Debye]			2.82010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79175591	Eh
Dispersion correction	-0.02480236	Eh
Final Single Point Energy	-1467.64020769	Eh
Nuclear Repulsion	2133.77017971	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF19_orca
B	0.405068	0.740648	-1.602596
F	-0.706650	1.085516	-2.400500
F	1.259343	-0.071592	-2.376257
F	1.079454	1.954205	-1.295659
O	0.000147	0.079633	-0.382108
H	-3.013753	2.635676	0.245859
H	3.564102	-1.418219	0.154139
O	-0.541839	-2.776013	-2.563306
H	-0.096504	-2.056248	-3.018771
O	0.024182	3.350156	1.051407
H	0.443598	2.697394	1.622877
H	-0.037655	-2.863278	-1.733565
H	0.292221	3.076151	0.167146
O	-2.770014	2.831870	1.168283
H	-1.861962	3.182028	1.129387
O	3.090885	-1.855234	0.896806
H	2.791188	-1.113707	1.439144
O	-0.087666	-0.514216	3.599567
H	-0.160063	-1.435452	3.313379
H	-0.857649	-0.092035	3.174592
O	-2.617938	-1.377924	-1.299203
H	-2.072023	-1.968106	-1.855315
H	-1.974942	-0.713276	-1.026992
O	4.109928	-0.338477	-1.129398
H	3.345646	-0.299405	-1.713248
H	4.088751	0.511759	-0.647434
O	-1.982911	0.396334	1.789476
H	-2.380022	1.301500	1.683209
H	-1.350297	0.333918	1.056165
O	0.692699	-2.503466	-0.070796
H	1.627449	-2.382089	0.236546
H	0.186373	-2.793986	0.714710
O	-3.092141	-2.092489	1.339911
H	-2.937760	-1.170107	1.622335
H	-3.041802	-2.023930	0.365080
O	1.638037	0.671639	1.877201
H	1.099516	0.493495	1.086259
H	1.125427	0.274821	2.619655
O	-0.809189	-3.030750	2.158150
H	-1.719112	-2.732759	1.857094
H	-0.910152	-3.923432	2.490505
O	3.641415	1.984427	0.340786
H	2.962592	2.328199	-0.247529
H	3.130288	1.604006	1.071996
O	-3.266462	1.886996	-1.470522
H	-2.390152	1.775910	-1.862630
H	0.253564	-0.874765	-0.341133
H	-3.611524	0.990733	-1.430931

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.421875
B1	F3	1.409990
B1	O5	1.445854
B1	F2	1.411206
O5	H47	0.988319
H6	O14	0.974047
H7	O16	0.983092
O8	H12	0.974827
O8	H9	0.961162
O10	H11	0.963632
O10	H13	0.963764
O14	H15	0.974003
O16	H17	0.966339
O18	H20	0.975558
O18	H19	0.967378
O21	H23	0.964002
O21	H22	0.977547
O24	H25	0.962567
O24	H26	0.977568
O27	H29	0.970485
O27	H28	0.994140
O30	H31	0.991438
O30	H32	0.978666
O33	H34	0.976926
O33	H35	0.978535
O36	H38	0.985633
O36	H37	0.973308
O39	H41	0.957880
O39	H40	1.003690
O42	H44	0.969865
O42	H43	0.961818
O45	H48	0.961209
O45	H46	0.966441

Total SCF energy

	Value	Units
Total Energy	-1467.79169550	Eh
Nuclear Repulsion	2133.54881376	Eh
Electronic Energy	-3601.34050926	Eh
One Electron Energy	-6307.50426956	Eh
Two Electron Energy	2706.16376030	Eh
Potential Energy	-2926.62113598	Eh
Kinetic Energy	1458.82944049	Eh
Virial Ratio	2.00614346

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.15840	4.80290	-0.35550
y	-9.96319	8.92585	-1.03734
z	18.61579	-18.50012	0.11567
μ [Debye]			2.80271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.7916955	Eh
Dispersion correction	-0.02479752	Eh
Final Single Point Energy	-1467.64022334	Eh
Nuclear Repulsion	2133.54881376	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF19_orca
B	0.406595	0.741610	-1.604031
F	-0.705008	1.084628	-2.403668
F	1.260090	-0.070722	-2.375013
F	1.078018	1.956225	-1.295048
O	0.002741	0.080396	-0.380382
H	-3.013319	2.630252	0.240870
H	3.562516	-1.418046	0.149773
O	-0.545701	-2.781656	-2.566908
H	-0.101959	-2.061883	-3.024230
O	0.024203	3.347869	1.049651
H	0.443527	2.697433	1.624153
H	-0.039447	-2.867222	-1.739191
H	0.294292	3.070622	0.166370
O	-2.770629	2.831311	1.162774
H	-1.863006	3.182192	1.121794
O	3.089069	-1.857750	0.890534
H	2.793281	-1.118267	1.436373
O	-0.086159	-0.515049	3.603695
H	-0.157371	-1.434906	3.312557
H	-0.857504	-0.092010	3.181832
O	-2.614166	-1.377360	-1.293694
H	-2.068726	-1.967395	-1.851858
H	-1.971769	-0.714758	-1.019003
O	4.112046	-0.332476	-1.129682
H	3.348250	-0.290580	-1.713373
H	4.090052	0.515866	-0.644554
O	-1.981966	0.399861	1.793263
H	-2.380059	1.304137	1.682478
H	-1.349364	0.336639	1.060304
O	0.690155	-2.507417	-0.075988
H	1.624995	-2.384151	0.230919
H	0.183874	-2.796531	0.710179
O	-3.097697	-2.091770	1.345647
H	-2.942814	-1.169050	1.627009
H	-3.049157	-2.025816	0.370239
O	1.635833	0.678996	1.880317
H	1.104024	0.486494	1.087762
H	1.131160	0.268635	2.620260
O	-0.811298	-3.030062	2.155705
H	-1.721709	-2.730700	1.858153
H	-0.914419	-3.921222	2.491057
O	3.644044	1.989301	0.347301
H	2.969516	2.339700	-0.241707
H	3.127319	1.607296	1.073329
O	-3.265591	1.885199	-1.472253
H	-2.387325	1.774210	-1.859525
H	0.253689	-0.874971	-0.341567
H	-3.611417	0.988964	-1.438710

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.421819
B1	F3	1.408102
B1	O5	1.448316
B1	F2	1.411645
O5	H47	0.988538
H6	O14	0.974284
H7	O16	0.982964
O8	H12	0.974028
O8	H9	0.961313
O10	H11	0.963822
O10	H13	0.964365
O14	H15	0.973949
O16	H17	0.965539
O18	H20	0.975655
O18	H19	0.967455
O21	H23	0.962897
O21	H22	0.978362
O24	H25	0.962203
O24	H26	0.977506
O27	H29	0.970263
O27	H28	0.994216
O30	H31	0.991621
O30	H32	0.978757
O33	H34	0.977019
O33	H35	0.978840
O36	H38	0.985194
O36	H37	0.973664
O39	H41	0.957737
O39	H40	1.003495
O42	H44	0.969561
O42	H43	0.961612
O45	H48	0.961227
O45	H46	0.966255

Total SCF energy

	Value	Units
Total Energy	-1467.79141901	Eh
Nuclear Repulsion	2132.85402418	Eh
Electronic Energy	-3600.64544319	Eh
One Electron Energy	-6306.11712049	Eh
Two Electron Energy	2705.47167730	Eh
Potential Energy	-2926.61910390	Eh
Kinetic Energy	1458.82768490	Eh
Virial Ratio	2.00614448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.15660	4.81617	-0.34042
y	-9.98549	8.92584	-1.05965
z	18.61606	-18.51179	0.10427
μ [Debye]			2.84138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79141901	Eh
Dispersion correction	-0.0247779	Eh
Final Single Point Energy	-1467.64021211	Eh
Nuclear Repulsion	2132.85402418	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF19_orca
B	0.407379	0.741812	-1.603844
F	-0.704433	1.084190	-2.403330
F	1.261237	-0.069862	-2.374748
F	1.077710	1.956944	-1.294850
O	0.003311	0.080417	-0.380133
H	-3.013901	2.629622	0.239691
H	3.561670	-1.417981	0.148175
O	-0.547543	-2.782548	-2.566873
H	-0.104014	-2.063620	-3.025678
O	0.025056	3.347942	1.048798
H	0.441970	2.696738	1.624085
H	-0.039015	-2.868822	-1.740420
H	0.294404	3.068747	0.166021
O	-2.770294	2.830830	1.161407
H	-1.862798	3.182011	1.119736
O	3.088445	-1.857712	0.889027
H	2.792453	-1.118213	1.435091
O	-0.084818	-0.516004	3.604057
H	-0.158207	-1.435681	3.313015
H	-0.855851	-0.091539	3.183292
O	-2.613103	-1.379008	-1.291185
H	-2.069035	-1.965258	-1.854243
H	-1.971306	-0.715058	-1.017267
O	4.112444	-0.330424	-1.129074
H	3.348934	-0.288258	-1.713312
H	4.090638	0.517964	-0.644103
O	-1.981582	0.400186	1.794997
H	-2.381128	1.303692	1.682340
H	-1.349236	0.336375	1.061842
O	0.689628	-2.508161	-0.077145
H	1.624369	-2.385424	0.229979
H	0.183204	-2.797855	0.708612
O	-3.099288	-2.091138	1.347494
H	-2.943880	-1.168637	1.628831
H	-3.050324	-2.025078	0.372372
O	1.640509	0.671909	1.878781
H	1.102248	0.489417	1.088357
H	1.130627	0.272460	2.621082
O	-0.811811	-3.029767	2.154737
H	-1.722659	-2.729744	1.859279
H	-0.915209	-3.920553	2.491174
O	3.644814	1.990731	0.349349
H	2.970658	2.342315	-0.239412
H	3.127803	1.607605	1.074788
O	-3.264084	1.884190	-1.472204
H	-2.387052	1.773354	-1.862336
H	0.253219	-0.875110	-0.342526
H	-3.610446	0.988076	-1.439770

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.421748
B1	F3	1.407900
B1	O5	1.448511
B1	F2	1.411569
O5	H47	0.988383
H6	O14	0.974366
H7	O16	0.982938
O8	H12	0.974201
O8	H9	0.961289
O10	H11	0.963763
O10	H13	0.964258
O14	H15	0.973968
O16	H17	0.965741
O18	H20	0.975554
O18	H19	0.967418
O21	H23	0.963205
O21	H22	0.978127
O24	H25	0.962320
O24	H26	0.977463
O27	H29	0.970283
O27	H28	0.994310
O30	H31	0.991529
O30	H32	0.978674
O33	H34	0.976888
O33	H35	0.978583
O36	H38	0.985165
O36	H37	0.973549
O39	H41	0.957800
O39	H40	1.003471
O42	H44	0.969715
O42	H43	0.961633
O45	H48	0.961269
O45	H46	0.966267

Total SCF energy

	Value	Units
Total Energy	-1467.79144273	Eh
Nuclear Repulsion	2132.83492707	Eh
Electronic Energy	-3600.62636980	Eh
One Electron Energy	-6306.09133183	Eh
Two Electron Energy	2705.46496203	Eh
Potential Energy	-2926.61927415	Eh
Kinetic Energy	1458.82783142	Eh
Virial Ratio	2.00614439

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.17641	4.81945	-0.35695
y	-9.97376	8.92974	-1.04402
z	18.60906	-18.51038	0.09868
μ [Debye]			2.81571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79144273	Eh
Dispersion correction	-0.0247746	Eh
Final Single Point Energy	-1467.64022962	Eh
Nuclear Repulsion	2132.83492707	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF19_orca
B	0.407389	0.741683	-1.602796
F	-0.704910	1.082984	-2.401592
F	1.262783	-0.068586	-2.374534
F	1.076757	1.957561	-1.295139
O	0.002960	0.080329	-0.380301
H	-3.013526	2.630315	0.237733
H	3.562125	-1.417736	0.147313
O	-0.549028	-2.780829	-2.567435
H	-0.103544	-2.063113	-3.025849
O	0.025417	3.348177	1.047515
H	0.440343	2.696282	1.623087
H	-0.041629	-2.868685	-1.739581
H	0.294547	3.068407	0.165309
O	-2.770752	2.829962	1.159993
H	-1.863043	3.180974	1.120776
O	3.088957	-1.858236	0.887727
H	2.790432	-1.119084	1.434075
O	-0.084083	-0.516363	3.603604
H	-0.159423	-1.436288	3.313986
H	-0.853958	-0.090988	3.182255
O	-2.614853	-1.378019	-1.292850
H	-2.070823	-1.967883	-1.851024
H	-1.970411	-0.716398	-1.015971
O	4.112418	-0.328890	-1.128529
H	3.348562	-0.287025	-1.712849
H	4.091102	0.519354	-0.643318
O	-1.982282	0.399226	1.795801
H	-2.379740	1.303895	1.684616
H	-1.349295	0.334639	1.063108
O	0.689612	-2.508123	-0.077471
H	1.624226	-2.386376	0.229767
H	0.183085	-2.798075	0.707961
O	-3.100039	-2.089810	1.347336
H	-2.943778	-1.168087	1.629841
H	-3.048083	-2.022004	0.372897
O	1.641186	0.670985	1.877202
H	1.101929	0.490951	1.087016
H	1.131099	0.272710	2.620299
O	-0.812340	-3.028805	2.155224
H	-1.722907	-2.729843	1.857727
H	-0.914997	-3.920047	2.491087
O	3.645132	1.991233	0.350809
H	2.969953	2.342320	-0.237208
H	3.129895	1.606621	1.077231
O	-3.263241	1.882821	-1.474054
H	-2.386751	1.772754	-1.866124
H	0.252812	-0.874914	-0.343459
H	-3.607576	0.986100	-1.437218

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.421642
B1	F3	1.408479
B1	O5	1.447566
B1	F2	1.411301
O5	H47	0.988065
H6	O14	0.974352
H7	O16	0.982925
O8	H12	0.974943
O8	H9	0.961101
O10	H11	0.963542
O10	H13	0.963841
O14	H15	0.974004
O16	H17	0.966416
O18	H20	0.975288
O18	H19	0.967376
O21	H23	0.964215
O21	H22	0.977480
O24	H25	0.962631
O24	H26	0.977447
O27	H29	0.970404
O27	H28	0.994365
O30	H31	0.991323
O30	H32	0.978542
O33	H34	0.976627
O33	H35	0.978176
O36	H38	0.985396
O36	H37	0.973450
O39	H41	0.957943
O39	H40	1.003501
O42	H44	0.970095
O42	H43	0.961713
O45	H48	0.961266
O45	H46	0.966472

Total SCF energy

	Value	Units
Total Energy	-1467.79152939	Eh
Nuclear Repulsion	2132.95351847	Eh
Electronic Energy	-3600.74504786	Eh
One Electron Energy	-6306.31787009	Eh
Two Electron Energy	2705.57282223	Eh
Potential Energy	-2926.61938440	Eh
Kinetic Energy	1458.82785501	Eh
Virial Ratio	2.00614444

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.17160	4.81936	-0.35224
y	-9.98001	8.93109	-1.04892
z	18.61619	-18.50446	0.11173
μ [Debye]			2.82675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79152939	Eh
Dispersion correction	-0.02477859	Eh
Final Single Point Energy	-1467.64024207	Eh
Nuclear Repulsion	2132.95351847	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF19_orca
B	0.407028	0.741816	-1.602696
F	-0.705314	1.081670	-2.402073
F	1.263403	-0.067909	-2.373750
F	1.075245	1.958227	-1.295087
O	0.003676	0.080251	-0.379904
H	-3.012949	2.627184	0.234977
H	3.562161	-1.417205	0.145619
O	-0.551478	-2.782443	-2.568322
H	-0.107308	-2.064592	-3.027839
O	0.025053	3.347221	1.046156
H	0.440825	2.696960	1.622908
H	-0.043053	-2.869343	-1.741084
H	0.295394	3.066821	0.164402
O	-2.770656	2.829292	1.156909
H	-1.863326	3.181004	1.117152
O	3.087854	-1.858913	0.884608
H	2.789711	-1.120577	1.432122
O	-0.082736	-0.517133	3.604683
H	-0.158400	-1.436529	3.313411
H	-0.853090	-0.091044	3.185001
O	-2.613682	-1.378432	-1.288742
H	-2.071635	-1.966837	-1.850512
H	-1.969122	-0.715953	-1.014733
O	4.113025	-0.325540	-1.127946
H	3.349517	-0.282174	-1.712530
H	4.092018	0.521750	-0.641074
O	-1.981507	0.400358	1.798148
H	-2.381038	1.303728	1.683620
H	-1.348960	0.334557	1.065304
O	0.688428	-2.510147	-0.079981
H	1.623451	-2.387398	0.225600
H	0.183055	-2.798710	0.706592
O	-3.101690	-2.088372	1.350096
H	-2.945522	-1.166367	1.631843
H	-3.051484	-2.021232	0.375498
O	1.642907	0.668583	1.876632
H	1.103169	0.489369	1.086514
H	1.132390	0.271881	2.620114
O	-0.812985	-3.028754	2.154360
H	-1.724015	-2.728285	1.860069
H	-0.916387	-3.919422	2.491455
O	3.646498	1.992654	0.355082
H	2.972746	2.347214	-0.232467
H	3.129751	1.607487	1.080127
O	-3.262858	1.880984	-1.477110
H	-2.384846	1.771806	-1.866159
H	0.253518	-0.874921	-0.344146
H	-3.605073	0.983498	-1.438759

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.421546
B1	F3	1.408388
B1	O5	1.447612
B1	F2	1.411315
O5	H47	0.987954
H6	O14	0.974429
H7	O16	0.982943
O8	H12	0.974869
O8	H9	0.961121
O10	H11	0.963508
O10	H13	0.963949
O14	H15	0.973925
O16	H17	0.966334
O18	H20	0.975259
O18	H19	0.967395
O21	H23	0.964063
O21	H22	0.977559
O24	H25	0.962582
O24	H26	0.977438
O27	H29	0.970312
O27	H28	0.994394
O30	H31	0.991320
O30	H32	0.978452
O33	H34	0.976659
O33	H35	0.978197
O36	H38	0.985274
O36	H37	0.973510
O39	H41	0.957922
O39	H40	1.003426
O42	H44	0.970088
O42	H43	0.961701
O45	H48	0.961282
O45	H46	0.966532

Total SCF energy

	Value	Units
Total Energy	-1467.79151313	Eh
Nuclear Repulsion	2132.87461886	Eh
Electronic Energy	-3600.66613199	Eh
One Electron Energy	-6306.16290617	Eh
Two Electron Energy	2705.49677418	Eh
Potential Energy	-2926.61990991	Eh
Kinetic Energy	1458.82839678	Eh
Virial Ratio	2.00614405

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.16822	4.81757	-0.35066
y	-9.97236	8.93101	-1.04135
z	18.61472	-18.50307	0.11165
μ [Debye]			2.80732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79151313	Eh
Dispersion correction	-0.02477507	Eh
Final Single Point Energy	-1467.64024677	Eh
Nuclear Repulsion	2132.87461886	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF19_orca
B	0.407028	0.741816	-1.602696
F	-0.705314	1.081670	-2.402073
F	1.263403	-0.067909	-2.373750
F	1.075245	1.958227	-1.295087
O	0.003676	0.080251	-0.379904
H	-3.012949	2.627184	0.234977
H	3.562161	-1.417205	0.145619
O	-0.551478	-2.782443	-2.568322
H	-0.107308	-2.064592	-3.027839
O	0.025053	3.347221	1.046156
H	0.440825	2.696960	1.622908
H	-0.043053	-2.869343	-1.741084
H	0.295394	3.066821	0.164402
O	-2.770656	2.829292	1.156909
H	-1.863326	3.181004	1.117152
O	3.087854	-1.858913	0.884608
H	2.789711	-1.120577	1.432122
O	-0.082736	-0.517133	3.604683
H	-0.158400	-1.436529	3.313411
H	-0.853090	-0.091044	3.185001
O	-2.613682	-1.378432	-1.288742
H	-2.071635	-1.966837	-1.850512
H	-1.969122	-0.715953	-1.014733
O	4.113025	-0.325540	-1.127946
H	3.349517	-0.282174	-1.712530
H	4.092018	0.521750	-0.641074
O	-1.981507	0.400358	1.798148
H	-2.381038	1.303728	1.683620
H	-1.348960	0.334557	1.065304
O	0.688428	-2.510147	-0.079981
H	1.623451	-2.387398	0.225600
H	0.183055	-2.798710	0.706592
O	-3.101690	-2.088372	1.350096
H	-2.945522	-1.166367	1.631843
H	-3.051484	-2.021232	0.375498
O	1.642907	0.668583	1.876632
H	1.103169	0.489369	1.086514
H	1.132390	0.271881	2.620114
O	-0.812985	-3.028754	2.154360
H	-1.724015	-2.728285	1.860069
H	-0.916387	-3.919422	2.491455
O	3.646498	1.992654	0.355082
H	2.972746	2.347214	-0.232467
H	3.129751	1.607487	1.080127
O	-3.262858	1.880984	-1.477110
H	-2.384846	1.771806	-1.866159
H	0.253518	-0.874921	-0.344146
H	-3.605073	0.983498	-1.438759

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.421546
B1	F3	1.408388
B1	O5	1.447612
B1	F2	1.411315
O5	H47	0.987954
H6	O14	0.974429
H7	O16	0.982943
O8	H12	0.974869
O8	H9	0.961121
O10	H11	0.963508
O10	H13	0.963949
O14	H15	0.973925
O16	H17	0.966334
O18	H20	0.975259
O18	H19	0.967395
O21	H23	0.964063
O21	H22	0.977559
O24	H25	0.962582
O24	H26	0.977438
O27	H29	0.970312
O27	H28	0.994394
O30	H31	0.991320
O30	H32	0.978452
O33	H34	0.976659
O33	H35	0.978197
O36	H38	0.985274
O36	H37	0.973510
O39	H41	0.957922
O39	H40	1.003426
O42	H44	0.970088
O42	H43	0.961701
O45	H48	0.961282
O45	H46	0.966532

Total SCF energy

	Value	Units
Total Energy	-1467.79151489	Eh
Nuclear Repulsion	2132.87461886	Eh
Electronic Energy	-3600.66613375	Eh
One Electron Energy	-6306.16299925	Eh
Two Electron Energy	2705.49686550	Eh
Potential Energy	-2926.62001592	Eh
Kinetic Energy	1458.82850103	Eh
Virial Ratio	2.00614398

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.16822	4.81762	-0.35060
y	-9.97236	8.93090	-1.04147
z	18.61472	-18.50307	0.11165
μ [Debye]			2.80755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79151489	Eh
Dispersion correction	-0.02477507	Eh
Final Single Point Energy	-1467.64024853	Eh
Nuclear Repulsion	2132.87461886	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/gas CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496623
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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