/15H2O/15-agua-BF3/gas CONF12

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF12_orca
B	-0.432613	-0.218683	-1.989601
F	-0.285765	1.112775	-2.483334
F	-0.428589	-0.177391	-0.600603
F	-1.669385	-0.698230	-2.465787
O	0.662853	-1.064655	-2.430530
H	-0.712394	1.241988	2.914518
H	-2.882325	-1.399297	-1.151856
O	3.343516	-0.145239	-1.918285
H	2.453196	-0.505692	-2.072388
O	-1.511049	-3.182939	0.744618
H	-0.673330	-3.225326	0.118245
H	3.227795	0.809116	-1.919995
H	-2.230383	-2.575174	0.326862
O	-1.432307	0.535764	3.051381
H	-1.733313	0.642798	3.956969
O	-3.240737	-1.653395	-0.289205
H	-3.280115	-0.815677	0.213299
O	4.434849	-0.822063	0.473289
H	4.085371	-0.645383	-0.427836
H	5.355329	-1.062311	0.361718
O	1.896210	-1.740693	1.357982
H	1.767173	-0.784703	1.193914
H	2.860741	-1.823660	1.316267
O	0.611564	-3.186966	-0.569847
H	0.594445	-2.595308	-1.343787
H	1.181171	-2.712293	0.075766
O	2.204070	0.991795	1.192671
H	3.157408	0.852864	1.240970
H	2.034204	1.452329	0.335154
O	0.368908	2.306060	2.733726
H	0.116239	2.964915	2.059853
H	1.145540	1.856775	2.345380
O	-0.506812	-2.087826	2.798949
H	-0.799558	-1.160750	2.894192
H	0.435729	-2.045559	2.563401
O	-3.228518	0.749649	1.096400
H	-4.068693	1.006271	1.482231
H	-2.581118	0.678468	1.841784
O	1.703599	2.468835	-0.990611
H	1.058202	2.038646	-1.568970
H	1.187268	3.151724	-0.527126
O	-0.216975	3.880638	0.505219
H	-1.012346	3.461219	0.075368
H	-0.374919	4.826557	0.511843
O	-2.234637	2.695965	-0.672938
H	-2.593106	1.993166	-0.100573
H	0.603478	-1.249233	-3.371557
H	-1.860300	2.239213	-1.433298
H	-1.176438	-2.757769	1.619189

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	F3	1.389617
B1	F4	1.409370
B1	F2	1.427626
B1	O5	1.452630
O5	H47	0.960795
H6	O14	1.017722
H7	O16	0.968087
O8	H9	0.972802
O8	H12	0.961347
O10	H49	1.028401
O10	H13	1.030213
O10	H11	1.046859
O14	H15	0.960287
O16	H17	0.977667
O18	H20	0.957836
O18	H19	0.982536
O21	H23	0.968991
O21	H22	0.978512
O24	H25	0.974338
O24	H26	0.983149
O27	H29	0.988070
O27	H28	0.964618
O30	H32	0.977664
O30	H31	0.975724
O33	H34	0.976853
O33	H35	0.972447
O36	H38	0.989844
O36	H37	0.959487
O39	H41	0.973526
O39	H40	0.967522
O42	H44	0.959038
O42	H43	0.996644
O45	H48	0.962755
O45	H46	0.974694

Total SCF energy

	Value	Units
Total Energy	-1468.29939312	Eh
Nuclear Repulsion	2159.76318295	Eh
Electronic Energy	-3628.06257607	Eh
One Electron Energy	-6340.85264348	Eh
Two Electron Energy	2712.79006741	Eh
Potential Energy	-2927.55483833	Eh
Kinetic Energy	1459.25544520	Eh
Virial Ratio	2.00619765

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.46013	-7.39112	0.06901
y	3.41802	-1.81138	1.60664
z	19.44289	-18.41644	1.02644
μ [Debye]			4.84920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29939312	Eh
Dispersion correction	-0.02405909	Eh
Final Single Point Energy	-1468.14405909	Eh
Nuclear Repulsion	2159.76318295	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF12_orca
B	-0.433893	-0.217101	-1.988947
F	-0.287532	1.114306	-2.483645
F	-0.429612	-0.173970	-0.600618
F	-1.670960	-0.696351	-2.464903
O	0.662102	-1.064084	-2.428446
H	-0.709326	1.238218	2.913310
H	-2.880350	-1.397487	-1.151527
O	3.341671	-0.148809	-1.914605
H	2.450941	-0.507700	-2.069400
O	-1.509971	-3.182205	0.744539
H	-0.671829	-3.226454	0.118523
H	3.228424	0.805548	-1.921981
H	-2.228941	-2.574546	0.325710
O	-1.434014	0.536060	3.050577
H	-1.732259	0.642540	3.957192
O	-3.239132	-1.652588	-0.289467
H	-3.278872	-0.815408	0.213693
O	4.434929	-0.822503	0.474839
H	4.085771	-0.645601	-0.426370
H	5.355689	-1.061437	0.364173
O	1.895249	-1.740028	1.355719
H	1.767784	-0.783557	1.192433
H	2.859927	-1.823595	1.317059
O	0.612039	-3.187642	-0.570404
H	0.593477	-2.594674	-1.343087
H	1.180440	-2.712692	0.075791
O	2.205350	0.991695	1.191374
H	3.158551	0.852614	1.239220
H	2.034805	1.453944	0.334831
O	0.368999	2.303489	2.732192
H	0.116683	2.962987	2.059207
H	1.145986	1.854764	2.343737
O	-0.505531	-2.086856	2.798923
H	-0.799072	-1.159870	2.893768
H	0.436858	-2.044220	2.562408
O	-3.229327	0.750511	1.096465
H	-4.070547	1.004770	1.481518
H	-2.583906	0.673788	1.842779
O	1.703853	2.470032	-0.991256
H	1.057898	2.040267	-1.569370
H	1.187373	3.151925	-0.526433
O	-0.218646	3.880827	0.505561
H	-1.012415	3.463215	0.070185
H	-0.375822	4.826738	0.514497
O	-2.235175	2.696476	-0.673073
H	-2.592479	1.993394	-0.100387
H	0.603780	-1.250366	-3.369071
H	-1.860350	2.240218	-1.433548
H	-1.175483	-2.757264	1.619341

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	F3	1.389005
B1	F4	1.409450
B1	F2	1.427863
B1	O5	1.453184
O5	H47	0.960665
H6	O14	1.018352
H7	O16	0.967961
O8	H9	0.972710
O8	H12	0.961081
O10	H49	1.028463
O10	H13	1.030332
O10	H11	1.047061
O14	H15	0.960333
O16	H17	0.977558
O18	H20	0.957672
O18	H19	0.982539
O21	H23	0.969062
O21	H22	0.978645
O24	H25	0.974164
O24	H26	0.982968
O27	H29	0.988143
O27	H28	0.964482
O30	H32	0.977732
O30	H31	0.975454
O33	H34	0.976967
O33	H35	0.972550
O36	H38	0.989666
O36	H37	0.959461
O39	H41	0.973545
O39	H40	0.967560
O42	H44	0.958922
O42	H43	0.997006
O45	H48	0.962802
O45	H46	0.974659

Total SCF energy

	Value	Units
Total Energy	-1468.29945463	Eh
Nuclear Repulsion	2160.03357941	Eh
Electronic Energy	-3628.33303404	Eh
One Electron Energy	-6341.39281512	Eh
Two Electron Energy	2713.05978108	Eh
Potential Energy	-2927.55635838	Eh
Kinetic Energy	1459.25690375	Eh
Virial Ratio	2.00619668

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.48146	-7.40042	0.08104
y	3.39356	-1.79245	1.60111
z	19.43929	-18.41597	1.02333
μ [Debye]			4.83430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29945463	Eh
Dispersion correction	-0.0240662	Eh
Final Single Point Energy	-1468.14408139	Eh
Nuclear Repulsion	2160.03357941	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF12_orca
B	-0.437208	-0.212714	-1.986992
F	-0.290630	1.118043	-2.484899
F	-0.432467	-0.165594	-0.600199
F	-1.674632	-0.691458	-2.462991
O	0.659459	-1.062582	-2.423252
H	-0.712684	1.239160	2.908300
H	-2.874563	-1.393615	-1.151566
O	3.337278	-0.159522	-1.906160
H	2.444517	-0.514287	-2.058608
O	-1.507095	-3.180205	0.744593
H	-0.668662	-3.226506	0.118305
H	3.230270	0.795030	-1.925412
H	-2.226049	-2.572431	0.325190
O	-1.435252	0.533444	3.048674
H	-1.731147	0.638928	3.956256
O	-3.234598	-1.651263	-0.290917
H	-3.276757	-0.815070	0.213325
O	4.436377	-0.820279	0.480047
H	4.084488	-0.649092	-0.421406
H	5.356913	-1.059109	0.369874
O	1.893174	-1.737673	1.351361
H	1.769546	-0.780694	1.185946
H	2.857943	-1.823515	1.317089
O	0.613394	-3.188658	-0.571086
H	0.592374	-2.593534	-1.341760
H	1.180603	-2.713167	0.075476
O	2.208910	0.991406	1.187118
H	3.161748	0.850867	1.234199
H	2.037428	1.456449	0.332126
O	0.369994	2.295524	2.727680
H	0.118456	2.956667	2.056563
H	1.146979	1.846982	2.338723
O	-0.501118	-2.085487	2.799005
H	-0.797298	-1.159121	2.893585
H	0.440571	-2.040858	2.559257
O	-3.231358	0.749319	1.097191
H	-4.074351	1.000726	1.480125
H	-2.586560	0.674469	1.843891
O	1.704894	2.473711	-0.992636
H	1.058331	2.044531	-1.570607
H	1.187962	3.154793	-0.527171
O	-0.220230	3.881336	0.504025
H	-1.015354	3.461740	0.071083
H	-0.381224	4.826352	0.519813
O	-2.236038	2.698842	-0.673153
H	-2.593207	1.995937	-0.100022
H	0.603729	-1.252813	-3.363033
H	-1.861350	2.242887	-1.433962
H	-1.172367	-2.756569	1.620004

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	F3	1.387601
B1	F4	1.409606
B1	F2	1.428394
B1	O5	1.454399
O5	H47	0.960459
H6	O14	1.019728
H7	O16	0.967845
O8	H9	0.972687
O8	H12	0.960724
O10	H49	1.028521
O10	H13	1.030623
O10	H11	1.047545
O14	H15	0.960409
O16	H17	0.977372
O18	H20	0.957374
O18	H19	0.982725
O21	H23	0.969187
O21	H22	0.979007
O24	H25	0.973937
O24	H26	0.982782
O27	H29	0.988272
O27	H28	0.964297
O30	H32	0.977846
O30	H31	0.975079
O33	H34	0.977150
O33	H35	0.972753
O36	H38	0.989408
O36	H37	0.959417
O39	H41	0.973524
O39	H40	0.967621
O42	H44	0.958761
O42	H43	0.997859
O45	H48	0.962869
O45	H46	0.974743

Total SCF energy

	Value	Units
Total Energy	-1468.29959694	Eh
Nuclear Repulsion	2160.77051652	Eh
Electronic Energy	-3629.07011346	Eh
One Electron Energy	-6342.85965026	Eh
Two Electron Energy	2713.78953680	Eh
Potential Energy	-2927.55942167	Eh
Kinetic Energy	1459.25982473	Eh
Virial Ratio	2.00619477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.50921	-7.42027	0.08894
y	3.34187	-1.74312	1.59876
z	19.43201	-18.41466	1.01735
μ [Debye]			4.82201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29959694	Eh
Dispersion correction	-0.02408836	Eh
Final Single Point Energy	-1468.14409806	Eh
Nuclear Repulsion	2160.77051652	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF12_orca
B	-0.439127	-0.209450	-1.985477
F	-0.289869	1.119774	-2.486536
F	-0.434318	-0.161249	-0.599016
F	-1.676247	-0.688392	-2.462042
O	0.656356	-1.061475	-2.420779
H	-0.708231	1.232087	2.906979
H	-2.870525	-1.391827	-1.152221
O	3.333722	-0.169465	-1.901532
H	2.438593	-0.520822	-2.049978
O	-1.505737	-3.179073	0.745525
H	-0.667653	-3.225265	0.118439
H	3.231699	0.785696	-1.926163
H	-2.224857	-2.571031	0.326377
O	-1.436405	0.531613	3.047063
H	-1.730368	0.637716	3.955135
O	-3.231508	-1.650604	-0.291939
H	-3.275483	-0.814593	0.212808
O	4.437788	-0.820454	0.484302
H	4.085952	-0.650313	-0.417577
H	5.359249	-1.056905	0.375463
O	1.893031	-1.735950	1.349360
H	1.770019	-0.778858	1.183046
H	2.857755	-1.822114	1.318019
O	0.613624	-3.187836	-0.571138
H	0.591646	-2.592357	-1.341852
H	1.183272	-2.712630	0.074046
O	2.210300	0.991812	1.182527
H	3.163026	0.849443	1.231820
H	2.041409	1.457509	0.327447
O	0.369689	2.289442	2.724017
H	0.116114	2.951230	2.054070
H	1.147466	1.842803	2.334029
O	-0.498068	-2.084599	2.799055
H	-0.796906	-1.159060	2.893687
H	0.442727	-2.037054	2.556206
O	-3.233369	0.748746	1.097121
H	-4.077223	0.998171	1.479375
H	-2.587968	0.677124	1.843949
O	1.705304	2.478088	-0.992766
H	1.060594	2.048452	-1.572299
H	1.186652	3.159373	-0.529514
O	-0.221984	3.880379	0.504810
H	-1.017752	3.461871	0.071873
H	-0.383229	4.825389	0.523799
O	-2.237685	2.700715	-0.672141
H	-2.595560	1.997368	-0.100191
H	0.601844	-1.252648	-3.360541
H	-1.864206	2.245727	-1.434086
H	-1.170411	-2.755159	1.620429

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	F3	1.387307
B1	F4	1.409598
B1	F2	1.428347
B1	O5	1.454482
O5	H47	0.960558
H6	O14	1.020061
H7	O16	0.968173
O8	H9	0.973008
O8	H12	0.960910
O10	H49	1.028399
O10	H13	1.030793
O10	H11	1.047738
O14	H15	0.960347
O16	H17	0.977557
O18	H20	0.957520
O18	H19	0.982915
O21	H23	0.969071
O21	H22	0.979192
O24	H25	0.974207
O24	H26	0.983149
O27	H29	0.988210
O27	H28	0.964565
O30	H32	0.978015
O30	H31	0.975240
O33	H34	0.977181
O33	H35	0.972796
O36	H38	0.989659
O36	H37	0.959385
O39	H41	0.973525
O39	H40	0.967521
O42	H44	0.958856
O42	H43	0.997913
O45	H48	0.962840
O45	H46	0.974627

Total SCF energy

	Value	Units
Total Energy	-1468.29966895	Eh
Nuclear Repulsion	2161.24870271	Eh
Electronic Energy	-3629.54837166	Eh
One Electron Energy	-6343.82014312	Eh
Two Electron Energy	2714.27177146	Eh
Potential Energy	-2927.55830106	Eh
Kinetic Energy	1459.25863211	Eh
Virial Ratio	2.00619564

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.52800	-7.42815	0.09985
y	3.31819	-1.71101	1.60718
z	19.42476	-18.41296	1.01180
μ [Debye]			4.83392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29966895	Eh
Dispersion correction	-0.02410238	Eh
Final Single Point Energy	-1468.14410065	Eh
Nuclear Repulsion	2161.24870271	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF12_orca
B	-0.440216	-0.206469	-1.984498
F	-0.288636	1.121247	-2.487565
F	-0.435579	-0.157955	-0.597759
F	-1.677496	-0.685298	-2.460756
O	0.653649	-1.060138	-2.419533
H	-0.710244	1.232204	2.904820
H	-2.867486	-1.390926	-1.152259
O	3.330466	-0.179855	-1.896257
H	2.434003	-0.528404	-2.045618
O	-1.504983	-3.178911	0.746668
H	-0.666803	-3.225619	0.119684
H	3.233123	0.775857	-1.927846
H	-2.223345	-2.570257	0.326636
O	-1.435766	0.529437	3.045639
H	-1.730549	0.636443	3.953245
O	-3.229096	-1.649796	-0.291887
H	-3.273753	-0.813650	0.213069
O	4.440572	-0.818231	0.490154
H	4.086217	-0.655879	-0.412376
H	5.362217	-1.054762	0.381204
O	1.894133	-1.734050	1.348381
H	1.770466	-0.777459	1.179715
H	2.858883	-1.819853	1.320487
O	0.613208	-3.186119	-0.571622
H	0.589567	-2.589478	-1.341848
H	1.184708	-2.711567	0.072977
O	2.211695	0.992053	1.176886
H	3.164648	0.849829	1.227873
H	2.044022	1.460392	0.322916
O	0.370495	2.283707	2.720212
H	0.116194	2.947006	2.051519
H	1.147738	1.837374	2.328534
O	-0.495378	-2.084101	2.798698
H	-0.796246	-1.159258	2.893463
H	0.444627	-2.034116	2.553228
O	-3.234319	0.749853	1.096782
H	-4.078832	0.996028	1.479720
H	-2.589879	0.672344	1.844442
O	1.706826	2.483357	-0.994065
H	1.063724	2.053250	-1.574772
H	1.185772	3.161066	-0.528103
O	-0.224444	3.878945	0.507319
H	-1.019593	3.463294	0.071135
H	-0.384513	4.824220	0.528706
O	-2.240762	2.702643	-0.670960
H	-2.598418	1.998247	-0.100428
H	0.599823	-1.250291	-3.359668
H	-1.868185	2.249079	-1.434113
H	-1.169107	-2.754072	1.620783

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	F3	1.387595
B1	F4	1.409596
B1	F2	1.427894
B1	O5	1.454148
O5	H47	0.960682
H6	O14	1.019850
H7	O16	0.968512
O8	H9	0.973366
O8	H12	0.961176
O10	H49	1.028289
O10	H13	1.030985
O10	H11	1.047777
O14	H15	0.960258
O16	H17	0.977811
O18	H20	0.957730
O18	H19	0.983100
O21	H23	0.968960
O21	H22	0.979187
O24	H25	0.974570
O24	H26	0.983524
O27	H29	0.988292
O27	H28	0.964856
O30	H32	0.978127
O30	H31	0.975595
O33	H34	0.977157
O33	H35	0.972812
O36	H38	0.990104
O36	H37	0.959399
O39	H41	0.973605
O39	H40	0.967364
O42	H44	0.958970
O42	H43	0.997639
O45	H48	0.962775
O45	H46	0.974473

Total SCF energy

	Value	Units
Total Energy	-1468.29973015	Eh
Nuclear Repulsion	2161.61033988	Eh
Electronic Energy	-3629.91007003	Eh
One Electron Energy	-6344.54827852	Eh
Two Electron Energy	2714.63820849	Eh
Potential Energy	-2927.55577101	Eh
Kinetic Energy	1459.25604086	Eh
Virial Ratio	2.00619747

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.53220	-7.43083	0.10137
y	3.29112	-1.68329	1.60783
z	19.41162	-18.41055	1.00107
μ [Debye]			4.82106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29973015	Eh
Dispersion correction	-0.02411278	Eh
Final Single Point Energy	-1468.14410057	Eh
Nuclear Repulsion	2161.61033988	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF12_orca
B	-0.440203	-0.204958	-1.984851
F	-0.288909	1.122483	-2.487158
F	-0.435415	-0.156487	-0.597665
F	-1.678586	-0.682856	-2.459531
O	0.652759	-1.059418	-2.420110
H	-0.709390	1.229301	2.903482
H	-2.866686	-1.391605	-1.151570
O	3.329263	-0.186757	-1.893942
H	2.432323	-0.533517	-2.044727
O	-1.504695	-3.179843	0.746978
H	-0.666569	-3.225329	0.120037
H	3.234389	0.768858	-1.928764
H	-2.222617	-2.570127	0.327542
O	-1.436662	0.528265	3.044639
H	-1.731138	0.636314	3.952258
O	-3.228400	-1.649840	-0.291128
H	-3.273338	-0.813339	0.213153
O	4.442552	-0.819119	0.493758
H	4.088488	-0.658805	-0.409037
H	5.364722	-1.053820	0.385449
O	1.894775	-1.732480	1.348189
H	1.771474	-0.776373	1.177120
H	2.859661	-1.818621	1.324121
O	0.612855	-3.184907	-0.572554
H	0.588175	-2.587063	-1.341833
H	1.183677	-2.710925	0.072820
O	2.212496	0.993286	1.173705
H	3.165559	0.852277	1.224445
H	2.043793	1.463231	0.320656
O	0.370453	2.281634	2.718070
H	0.115601	2.944992	2.049501
H	1.147313	1.835397	2.325406
O	-0.494517	-2.083794	2.797897
H	-0.795389	-1.158952	2.892878
H	0.445576	-2.033672	2.552689
O	-3.234963	0.749821	1.096148
H	-4.078997	0.995203	1.480676
H	-2.588938	0.674517	1.842645
O	1.708538	2.486984	-0.995910
H	1.066031	2.056779	-1.577094
H	1.185990	3.160814	-0.525961
O	-0.225161	3.878228	0.508361
H	-1.021333	3.461960	0.075081
H	-0.386492	4.823235	0.531387
O	-2.243861	2.704054	-0.670888
H	-2.600480	1.999142	-0.100146
H	0.598791	-1.247556	-3.360602
H	-1.871219	2.250842	-1.434158
H	-1.168142	-2.756074	1.621495

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	F3	1.388041
B1	F4	1.409716
B1	F2	1.427341
B1	O5	1.454001
O5	H47	0.960642
H6	O14	1.019952
H7	O16	0.968443
O8	H9	0.973386
O8	H12	0.960944
O10	H49	1.028410
O10	H13	1.031064
O10	H11	1.047654
O14	H15	0.960293
O16	H17	0.977779
O18	H20	0.957712
O18	H19	0.982904
O21	H23	0.969022
O21	H22	0.979085
O24	H25	0.974585
O24	H26	0.983364
O27	H29	0.988434
O27	H28	0.964773
O30	H32	0.978174
O30	H31	0.975694
O33	H34	0.977179
O33	H35	0.972838
O36	H38	0.990089
O36	H37	0.959410
O39	H41	0.973630
O39	H40	0.967299
O42	H44	0.958956
O42	H43	0.997447
O45	H48	0.962728
O45	H46	0.974589

Total SCF energy

	Value	Units
Total Energy	-1468.29971093	Eh
Nuclear Repulsion	2161.60844359	Eh
Electronic Energy	-3629.90815452	Eh
One Electron Energy	-6344.54346286	Eh
Two Electron Energy	2714.63530834	Eh
Potential Energy	-2927.55856766	Eh
Kinetic Energy	1459.25885672	Eh
Virial Ratio	2.00619551

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.53774	-7.43206	0.10568
y	3.27651	-1.66802	1.60849
z	19.41345	-18.40984	1.00361
μ [Debye]			4.82650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29971093	Eh
Dispersion correction	-0.02411386	Eh
Final Single Point Energy	-1468.14410361	Eh
Nuclear Repulsion	2161.60844359	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF12_orca
B	-0.440203	-0.204958	-1.984851
F	-0.288909	1.122483	-2.487158
F	-0.435415	-0.156487	-0.597665
F	-1.678586	-0.682856	-2.459531
O	0.652759	-1.059418	-2.420110
H	-0.709390	1.229301	2.903482
H	-2.866686	-1.391605	-1.151570
O	3.329263	-0.186757	-1.893942
H	2.432323	-0.533517	-2.044727
O	-1.504695	-3.179843	0.746978
H	-0.666569	-3.225329	0.120037
H	3.234389	0.768858	-1.928764
H	-2.222617	-2.570127	0.327542
O	-1.436662	0.528265	3.044639
H	-1.731138	0.636314	3.952258
O	-3.228400	-1.649840	-0.291128
H	-3.273338	-0.813339	0.213153
O	4.442552	-0.819119	0.493758
H	4.088488	-0.658805	-0.409037
H	5.364722	-1.053820	0.385449
O	1.894775	-1.732480	1.348189
H	1.771474	-0.776373	1.177120
H	2.859661	-1.818621	1.324121
O	0.612855	-3.184907	-0.572554
H	0.588175	-2.587063	-1.341833
H	1.183677	-2.710925	0.072820
O	2.212496	0.993286	1.173705
H	3.165559	0.852277	1.224445
H	2.043793	1.463231	0.320656
O	0.370453	2.281634	2.718070
H	0.115601	2.944992	2.049501
H	1.147313	1.835397	2.325406
O	-0.494517	-2.083794	2.797897
H	-0.795389	-1.158952	2.892878
H	0.445576	-2.033672	2.552689
O	-3.234963	0.749821	1.096148
H	-4.078997	0.995203	1.480676
H	-2.588938	0.674517	1.842645
O	1.708538	2.486984	-0.995910
H	1.066031	2.056779	-1.577094
H	1.185990	3.160814	-0.525961
O	-0.225161	3.878228	0.508361
H	-1.021333	3.461960	0.075081
H	-0.386492	4.823235	0.531387
O	-2.243861	2.704054	-0.670888
H	-2.600480	1.999142	-0.100146
H	0.598791	-1.247556	-3.360602
H	-1.871219	2.250842	-1.434158
H	-1.168142	-2.756074	1.621495

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	F3	1.388041
B1	F4	1.409716
B1	F2	1.427341
B1	O5	1.454001
O5	H47	0.960642
H6	O14	1.019952
H7	O16	0.968443
O8	H9	0.973386
O8	H12	0.960944
O10	H49	1.028410
O10	H13	1.031064
O10	H11	1.047654
O14	H15	0.960293
O16	H17	0.977779
O18	H20	0.957712
O18	H19	0.982904
O21	H23	0.969022
O21	H22	0.979085
O24	H25	0.974585
O24	H26	0.983364
O27	H29	0.988434
O27	H28	0.964773
O30	H32	0.978174
O30	H31	0.975694
O33	H34	0.977179
O33	H35	0.972838
O36	H38	0.990089
O36	H37	0.959410
O39	H41	0.973630
O39	H40	0.967299
O42	H44	0.958956
O42	H43	0.997447
O45	H48	0.962728
O45	H46	0.974589

Total SCF energy

	Value	Units
Total Energy	-1468.29970388	Eh
Nuclear Repulsion	2161.60844359	Eh
Electronic Energy	-3629.90814747	Eh
One Electron Energy	-6344.54284949	Eh
Two Electron Energy	2714.63470202	Eh
Potential Energy	-2927.55811096	Eh
Kinetic Energy	1459.25840708	Eh
Virial Ratio	2.00619582

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.53774	-7.43202	0.10572
y	3.27651	-1.66806	1.60846
z	19.41345	-18.40981	1.00363
μ [Debye]			4.82646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29970388	Eh
Dispersion correction	-0.02411386	Eh
Final Single Point Energy	-1468.14409655	Eh
Nuclear Repulsion	2161.60844359	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/gas CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496663
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

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