/15H2O/15-agua-BF3/water CONF19

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF19_orca
B	1.624436	-0.771184	-1.069935
F	2.874824	-0.296484	-0.597503
F	1.457893	-0.274214	-2.389573
F	1.672047	-2.176698	-1.142237
O	0.545198	-0.392695	-0.201214
H	-0.138642	-3.064771	-1.723258
H	-2.883565	0.605045	2.117276
O	-1.173359	2.017512	-3.199065
H	-0.541074	1.481550	-3.689320
O	-2.579878	-2.280184	1.510022
H	-2.797588	-2.212154	0.490831
H	-0.611521	2.603898	-2.650190
H	-2.847796	-1.403471	1.982895
O	-0.914951	-3.201889	-2.282180
H	-0.845660	-2.492075	-2.931324
O	-3.008708	-0.116672	2.773257
H	-2.175167	-0.113760	3.284437
O	1.515159	1.382009	3.202959
H	2.141880	0.689940	2.905787
H	1.176296	1.765985	2.373281
O	0.550338	3.457553	-1.599939
H	0.561917	4.417706	-1.667813
H	1.383036	3.140744	-2.025115
O	-3.056094	-2.124774	-0.946175
H	-2.336994	-2.631681	-1.386580
H	-2.819056	-1.195063	-1.158809
O	3.108418	-0.708473	2.304846
H	3.120212	-0.544549	1.353181
H	2.449165	-1.402617	2.410609
O	-1.943896	0.312157	-1.268365
H	-1.730073	0.911136	-2.025858
H	-1.075245	-0.022264	-0.964584
O	-0.081550	-2.110454	1.838063
H	-0.108495	-1.526109	2.628885
H	0.187596	-1.512425	1.105119
O	-2.390625	1.778157	0.922910
H	-2.972459	2.523199	0.742346
H	-2.329175	1.269668	0.076248
O	2.696714	2.341474	-2.773028
H	2.346476	1.439842	-2.771376
H	3.391706	2.321927	-2.106753
O	0.369631	2.154916	0.793535
H	0.503703	2.711740	-0.002616
H	-0.599027	2.126810	0.920554
O	-0.432842	-0.314134	3.876903
H	-0.249673	-0.632074	4.766199
H	0.602292	0.520962	0.160755
H	0.263835	0.364946	3.680657
H	-1.549084	-2.298771	1.605620

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	1.418451
B1	F4	1.408178
B1	O5	1.436205
B1	F3	1.419916
O5	H47	0.984404
H6	O14	0.966360
H7	O16	0.983284
O8	H12	0.980191
O8	H9	0.963011
O10	H49	1.035384
O10	H13	1.031511
O10	H11	1.044402
O14	H15	0.964378
O16	H17	0.977806
O18	H20	0.975003
O18	H19	0.979821
O21	H22	0.962619
O21	H23	0.987182
O24	H25	0.983878
O24	H26	0.982732
O27	H28	0.965752
O27	H29	0.963139
O30	H32	0.979119
O30	H31	0.989086
O33	H34	0.983659
O33	H35	0.983507
O36	H38	0.989532
O36	H37	0.962404
O39	H40	0.967269
O39	H41	0.962974
O42	H43	0.980757
O42	H44	0.977355
O45	H46	0.962021
O45	H48	0.992482

Solvation input


CPCM Dielectric	-0.11081949Eh
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	-1468.36488513	Eh
Nuclear Repulsion	2132.43906623	Eh
Electronic Energy	-3600.80395136	Eh
One Electron Energy	-6282.83246131	Eh
Two Electron Energy	2682.02850995	Eh
Potential Energy	-2927.45671682	Eh
Kinetic Energy	1459.09183169	Eh
Virial Ratio	2.00635536

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.63254	16.83537	-0.79717
y	11.80612	-8.30783	3.49829
z	11.98179	-12.10717	-0.12538
μ [Debye]			9.12544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36488513	Eh
Dispersion correction	-0.02443921	Eh
Final Single Point Energy	-1468.21160617	Eh
CPCM Dielectric	-0.11081949	Eh
Nuclear Repulsion	2132.43906623	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF19_orca
B	1.624740	-0.770157	-1.067711
F	2.874673	-0.299103	-0.591983
F	1.461760	-0.270724	-2.387250
F	1.670042	-2.175247	-1.143630
O	0.543877	-0.391872	-0.201070
H	-0.128216	-3.046967	-1.734700
H	-2.883997	0.604969	2.116114
O	-1.173545	2.018116	-3.198522
H	-0.541636	1.485057	-3.692335
O	-2.579480	-2.280591	1.509884
H	-2.795655	-2.207349	0.490824
H	-0.611316	2.602961	-2.648603
H	-2.848983	-1.406414	1.986573
O	-0.910292	-3.205599	-2.277795
H	-0.861158	-2.509879	-2.943272
O	-3.008543	-0.116612	2.772580
H	-2.175260	-0.112808	3.284236
O	1.516203	1.381268	3.202589
H	2.141903	0.689075	2.905552
H	1.176181	1.764719	2.373252
O	0.553376	3.457131	-1.598963
H	0.566539	4.417366	-1.666446
H	1.383637	3.139665	-2.028380
O	-3.054999	-2.128098	-0.946322
H	-2.333663	-2.633657	-1.384365
H	-2.819848	-1.198021	-1.159536
O	3.109939	-0.711087	2.305583
H	3.120141	-0.543521	1.354173
H	2.450985	-1.405693	2.408829
O	-1.946068	0.311651	-1.267841
H	-1.733009	0.911268	-2.025064
H	-1.076948	-0.021896	-0.965191
O	-0.081107	-2.109859	1.840408
H	-0.106513	-1.522947	2.629765
H	0.187471	-1.513740	1.105411
O	-2.393866	1.780164	0.922890
H	-2.975534	2.525615	0.742523
H	-2.329972	1.273513	0.075446
O	2.700128	2.342329	-2.774315
H	2.345091	1.442599	-2.778396
H	3.392047	2.316003	-2.104791
O	0.367319	2.155392	0.795317
H	0.502096	2.711358	-0.001557
H	-0.601707	2.126632	0.920645
O	-0.433046	-0.313377	3.879785
H	-0.250086	-0.630545	4.769649
H	0.601958	0.521721	0.160360
H	0.263983	0.365198	3.682635
H	-1.549080	-2.298771	1.607352

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	1.417936
B1	F4	1.407869
B1	O5	1.436117
B1	F3	1.420274
O5	H47	0.984204
H6	O14	0.965277
H7	O16	0.983432
O8	H12	0.980080
O8	H9	0.962970
O10	H49	1.035159
O10	H13	1.031528
O10	H11	1.044308
O14	H15	0.964002
O16	H17	0.977838
O18	H20	0.974910
O18	H19	0.979215
O21	H22	0.962693
O21	H23	0.987176
O24	H25	0.983767
O24	H26	0.982751
O27	H28	0.966107
O27	H29	0.962994
O30	H32	0.978887
O30	H31	0.989101
O33	H34	0.983969
O33	H35	0.983724
O36	H38	0.989413
O36	H37	0.962584
O39	H40	0.967255
O39	H41	0.963176
O42	H43	0.980954
O42	H44	0.977520
O45	H46	0.962251
O45	H48	0.992563

Solvation input


CPCM Dielectric	-0.11088313Eh
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	-1468.36502298	Eh
Nuclear Repulsion	2132.11801624	Eh
Electronic Energy	-3600.48303922	Eh
One Electron Energy	-6282.19364425	Eh
Two Electron Energy	2681.71060503	Eh
Potential Energy	-2927.45772884	Eh
Kinetic Energy	1459.09270586	Eh
Virial Ratio	2.00635485

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.65157	16.83552	-0.81606
y	11.80747	-8.29871	3.50876
z	11.93220	-12.09328	-0.16108
μ [Debye]			9.16575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36502298	Eh
Dispersion correction	-0.02442582	Eh
Final Single Point Energy	-1468.21170028	Eh
CPCM Dielectric	-0.11088313	Eh
Nuclear Repulsion	2132.11801624	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF19_orca
B	1.623717	-0.766260	-1.063619
F	2.872431	-0.300508	-0.582658
F	1.464535	-0.260530	-2.382037
F	1.666732	-2.170739	-1.147792
O	0.540400	-0.390917	-0.199334
H	-0.111153	-3.016223	-1.760677
H	-2.885849	0.609571	2.118214
O	-1.173270	2.020669	-3.197651
H	-0.542460	1.492647	-3.698186
O	-2.577109	-2.280047	1.514368
H	-2.795891	-2.225575	0.494529
H	-0.609870	2.603203	-2.647214
H	-2.844049	-1.396985	1.975506
O	-0.904585	-3.212389	-2.275677
H	-0.892128	-2.541574	-2.969419
O	-3.009158	-0.115036	2.771870
H	-2.176698	-0.111639	3.284783
O	1.518092	1.380079	3.201449
H	2.142178	0.686961	2.906240
H	1.176252	1.761537	2.372081
O	0.560821	3.455893	-1.597124
H	0.578601	4.416227	-1.663643
H	1.391137	3.136747	-2.024998
O	-3.050497	-2.134532	-0.944129
H	-2.325578	-2.637113	-1.379379
H	-2.819465	-1.203415	-1.157156
O	3.114086	-0.716292	2.305868
H	3.121404	-0.545740	1.354425
H	2.456275	-1.412204	2.406764
O	-1.950231	0.310739	-1.267960
H	-1.735359	0.909077	-2.025368
H	-1.081838	-0.024570	-0.966322
O	-0.078444	-2.108852	1.846739
H	-0.105930	-1.521279	2.636014
H	0.189295	-1.511961	1.112008
O	-2.401197	1.785086	0.921477
H	-2.982927	2.530581	0.740303
H	-2.338244	1.276036	0.075711
O	2.705467	2.342514	-2.779943
H	2.344991	1.445106	-2.790749
H	3.393603	2.307338	-2.106495
O	0.361220	2.157297	0.798809
H	0.497826	2.711802	0.000959
H	-0.608291	2.129091	0.921895
O	-0.433130	-0.310820	3.886216
H	-0.251174	-0.625761	4.777383
H	0.598708	0.522834	0.160797
H	0.264395	0.366698	3.687566
H	-1.547114	-2.297491	1.609888

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	1.416875
B1	F4	1.407656
B1	O5	1.435774
B1	F3	1.421031
O5	H47	0.983888
H6	O14	0.966044
H7	O16	0.983629
O8	H12	0.979666
O8	H9	0.962945
O10	H49	1.034562
O10	H13	1.031360
O10	H11	1.044464
O14	H15	0.965104
O16	H17	0.977794
O18	H20	0.974790
O18	H19	0.978286
O21	H22	0.962799
O21	H23	0.987094
O24	H25	0.983635
O24	H26	0.982718
O27	H28	0.966636
O27	H29	0.962906
O30	H32	0.978532
O30	H31	0.988861
O33	H34	0.984354
O33	H35	0.983765
O36	H38	0.989149
O36	H37	0.962807
O39	H40	0.967161
O39	H41	0.963484
O42	H43	0.981174
O42	H44	0.977700
O45	H46	0.962535
O45	H48	0.992489

Solvation input


CPCM Dielectric	-0.11081146Eh
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	-1468.36513311	Eh
Nuclear Repulsion	2131.37358107	Eh
Electronic Energy	-3599.73871418	Eh
One Electron Energy	-6280.73830904	Eh
Two Electron Energy	2680.99959486	Eh
Potential Energy	-2927.45230013	Eh
Kinetic Energy	1459.08716702	Eh
Virial Ratio	2.00635875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.66573	16.81860	-0.84713
y	11.76700	-8.26493	3.50207
z	11.84720	-12.06646	-0.21926
μ [Debye]			9.17521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36513311	Eh
Dispersion correction	-0.02439338	Eh
Final Single Point Energy	-1468.21176327	Eh
CPCM Dielectric	-0.11081146	Eh
Nuclear Repulsion	2131.37358107	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF19_orca
B	1.620819	-0.761738	-1.061899
F	2.869203	-0.299269	-0.578715
F	1.461881	-0.249861	-2.378398
F	1.663087	-2.166113	-1.153363
O	0.537210	-0.390297	-0.196746
H	-0.101798	-2.996803	-1.782216
H	-2.886503	0.611191	2.115700
O	-1.172384	2.023524	-3.196189
H	-0.543341	1.498525	-3.702128
O	-2.574941	-2.280411	1.516301
H	-2.790767	-2.220511	0.496465
H	-0.607102	2.604120	-2.646178
H	-2.844291	-1.400305	1.981709
O	-0.902494	-3.219065	-2.278146
H	-0.911410	-2.570732	-2.994936
O	-3.008645	-0.113040	2.769892
H	-2.177104	-0.107804	3.284022
O	1.519398	1.378964	3.200587
H	2.142608	0.685083	2.906228
H	1.175582	1.759039	2.371389
O	0.567976	3.454919	-1.594665
H	0.588538	4.415290	-1.660069
H	1.398172	3.135143	-2.022170
O	-3.045464	-2.141965	-0.943003
H	-2.317012	-2.642870	-1.374209
H	-2.818921	-1.210711	-1.159378
O	3.117704	-0.720343	2.305239
H	3.122886	-0.549760	1.353671
H	2.460946	-1.417327	2.406316
O	-1.954615	0.309108	-1.269179
H	-1.736766	0.906563	-2.026071
H	-1.087004	-0.023690	-0.962980
O	-0.075939	-2.107702	1.852655
H	-0.105710	-1.521184	2.642613
H	0.190885	-1.509223	1.119177
O	-2.407077	1.789056	0.918808
H	-2.989585	2.533956	0.737717
H	-2.346166	1.277830	0.074505
O	2.709966	2.341833	-2.784316
H	2.346560	1.445689	-2.797139
H	3.396211	2.302300	-2.109259
O	0.356099	2.159389	0.801731
H	0.495930	2.712288	0.003337
H	-0.613773	2.132893	0.922287
O	-0.433342	-0.308480	3.891343
H	-0.252641	-0.621358	4.783485
H	0.594521	0.523518	0.163010
H	0.264800	0.367800	3.691759
H	-1.545686	-2.298151	1.615760

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	1.416265
B1	F4	1.407985
B1	O5	1.435502
B1	F3	1.421425
O5	H47	0.983751
H6	O14	0.967709
H7	O16	0.983563
O8	H12	0.979361
O8	H9	0.962961
O10	H49	1.034201
O10	H13	1.031378
O10	H11	1.044143
O14	H15	0.966542
O16	H17	0.977659
O18	H20	0.974800
O18	H19	0.978013
O21	H22	0.962815
O21	H23	0.987037
O24	H25	0.983609
O24	H26	0.982534
O27	H29	0.962982
O27	H28	0.966751
O30	H32	0.978397
O30	H31	0.988583
O33	H34	0.984339
O33	H35	0.983546
O36	H38	0.988893
O36	H37	0.962801
O39	H40	0.967110
O39	H41	0.963430
O42	H43	0.981164
O42	H44	0.977695
O45	H46	0.962529
O45	H48	0.992265

Solvation input


CPCM Dielectric	-0.11069637Eh
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	-1468.36518150	Eh
Nuclear Repulsion	2130.77541207	Eh
Electronic Energy	-3599.14059357	Eh
One Electron Energy	-6279.58778661	Eh
Two Electron Energy	2680.44719304	Eh
Potential Energy	-2927.44903096	Eh
Kinetic Energy	1459.08384946	Eh
Virial Ratio	2.00636107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.65065	16.78695	-0.86370
y	11.71942	-8.22421	3.49521
z	11.81776	-12.05814	-0.24038
μ [Debye]			9.17171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.3651815	Eh
Dispersion correction	-0.02436594	Eh
Final Single Point Energy	-1468.2118159	Eh
CPCM Dielectric	-0.11069637	Eh
Nuclear Repulsion	2130.77541207	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF19_orca
B	1.617517	-0.759327	-1.062867
F	2.866842	-0.297094	-0.581604
F	1.456149	-0.245218	-2.377994
F	1.660231	-2.163996	-1.156739
O	0.535791	-0.390082	-0.194409
H	-0.108663	-3.006636	-1.786846
H	-2.887102	0.611050	2.113719
O	-1.171382	2.025068	-3.195305
H	-0.543480	1.499163	-3.701553
O	-2.573256	-2.280795	1.517331
H	-2.786719	-2.215763	0.497473
H	-0.605005	2.604485	-2.645148
H	-2.844423	-1.403385	1.987055
O	-0.905306	-3.220447	-2.287397
H	-0.904152	-2.572991	-2.999278
O	-3.008364	-0.112059	2.769029
H	-2.177211	-0.104942	3.283549
O	1.519639	1.378189	3.200217
H	2.143018	0.684610	2.904477
H	1.174456	1.758801	2.371724
O	0.571518	3.454495	-1.592788
H	0.591186	4.414848	-1.657639
H	1.399666	3.135445	-2.024813
O	-3.042045	-2.145516	-0.942318
H	-2.314823	-2.645857	-1.376476
H	-2.817674	-1.214326	-1.160265
O	3.119031	-0.721474	2.304308
H	3.123512	-0.552355	1.352723
H	2.462454	-1.418449	2.407372
O	-1.956474	0.308214	-1.270098
H	-1.738545	0.906931	-2.025815
H	-1.088550	-0.020830	-0.960442
O	-0.074335	-2.107057	1.856609
H	-0.103756	-1.519672	2.645575
H	0.191722	-1.509899	1.121990
O	-2.409679	1.789842	0.917367
H	-2.992866	2.534159	0.736821
H	-2.347839	1.279871	0.072565
O	2.712033	2.340616	-2.785158
H	2.348415	1.444471	-2.794446
H	3.399344	2.302775	-2.111547
O	0.354156	2.160408	0.802806
H	0.496740	2.712314	0.004372
H	-0.615881	2.134865	0.921394
O	-0.434067	-0.307098	3.893376
H	-0.253423	-0.619226	4.785582
H	0.591804	0.523723	0.165732
H	0.264581	0.368244	3.693049
H	-1.544297	-2.298757	1.619067

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	1.416364
B1	F4	1.408450
B1	O5	1.435511
B1	F3	1.421234
O5	H47	0.983808
H6	O14	0.964835
H7	O16	0.983373
O8	H12	0.979377
O8	H9	0.962873
O10	H49	1.034132
O10	H13	1.031514
O10	H11	1.043986
O14	H15	0.962276
O16	H17	0.977546
O18	H20	0.974894
O18	H19	0.978323
O21	H22	0.962741
O21	H23	0.987050
O24	H25	0.983710
O24	H26	0.982323
O27	H28	0.966507
O27	H29	0.963063
O30	H32	0.978493
O30	H31	0.988465
O33	H34	0.984050
O33	H35	0.983387
O36	H38	0.988729
O36	H37	0.962659
O39	H40	0.967151
O39	H41	0.963110
O42	H43	0.981034
O42	H44	0.977593
O45	H46	0.962334
O45	H48	0.992132

Solvation input


CPCM Dielectric	-0.11053664Eh
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	-1468.36508786	Eh
Nuclear Repulsion	2130.59602834	Eh
Electronic Energy	-3598.96111619	Eh
One Electron Energy	-6279.23664573	Eh
Two Electron Energy	2680.27552953	Eh
Potential Energy	-2927.46604158	Eh
Kinetic Energy	1459.10095372	Eh
Virial Ratio	2.00634921

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.61551	16.75468	-0.86083
y	11.69161	-8.20385	3.48776
z	11.84026	-12.06902	-0.22876
μ [Debye]			9.14970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36508786	Eh
Dispersion correction	-0.02435679	Eh
Final Single Point Energy	-1468.2118465	Eh
CPCM Dielectric	-0.11053664	Eh
Nuclear Repulsion	2130.59602834	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF19_orca
B	1.610332	-0.754430	-1.064186
F	2.861584	-0.295760	-0.584290
F	1.447108	-0.234284	-2.376534
F	1.650910	-2.159370	-1.165042
O	0.531526	-0.388624	-0.190635
H	-0.105300	-2.998481	-1.803711
H	-2.888927	0.613099	2.112385
O	-1.169505	2.028912	-3.193373
H	-0.543704	1.502664	-3.701655
O	-2.569465	-2.280696	1.520660
H	-2.780448	-2.217795	0.500281
H	-0.601141	2.605419	-2.642290
H	-2.841777	-1.402512	1.988647
O	-0.904213	-3.230393	-2.291899
H	-0.909636	-2.608094	-3.025835
O	-3.008480	-0.110000	2.767711
H	-2.178205	-0.100593	3.283308
O	1.520586	1.376260	3.199159
H	2.143522	0.682583	2.901956
H	1.173126	1.757033	2.371570
O	0.579622	3.453649	-1.589285
H	0.599493	4.414033	-1.652705
H	1.405051	3.134897	-2.026740
O	-3.034284	-2.152056	-0.940491
H	-2.308861	-2.650664	-1.380007
H	-2.814127	-1.220516	-1.159874
O	3.121834	-0.725162	2.303015
H	3.124299	-0.556017	1.351665
H	2.465838	-1.422472	2.407940
O	-1.961274	0.309229	-1.270117
H	-1.742930	0.908931	-2.024601
H	-1.093225	-0.015978	-0.956651
O	-0.070666	-2.105723	1.864910
H	-0.100147	-1.516640	2.652228
H	0.193817	-1.510575	1.128295
O	-2.416356	1.793543	0.915787
H	-3.000786	2.536760	0.735488
H	-2.352955	1.284986	0.070677
O	2.718091	2.339245	-2.787060
H	2.351109	1.444196	-2.794104
H	3.405882	2.299867	-2.114376
O	0.349347	2.162624	0.805536
H	0.496267	2.712762	0.006779
H	-0.620978	2.138331	0.920970
O	-0.435625	-0.304054	3.898439
H	-0.255344	-0.614172	4.791225
H	0.586359	0.524939	0.170311
H	0.264128	0.369349	3.696250
H	-1.541006	-2.298913	1.624597

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	1.416443
B1	F4	1.409140
B1	O5	1.435524
B1	F3	1.421074
O5	H47	0.983812
H6	O14	0.964558
H7	O16	0.983167
O8	H12	0.979332
O8	H9	0.962764
O10	H49	1.033858
O10	H13	1.031684
O10	H11	1.043860
O14	H15	0.962262
O16	H17	0.977387
O18	H20	0.974997
O18	H19	0.978553
O21	H22	0.962681
O21	H23	0.987068
O24	H25	0.983881
O24	H26	0.982021
O27	H28	0.966273
O27	H29	0.963110
O30	H32	0.978534
O30	H31	0.988212
O33	H34	0.983747
O33	H35	0.983237
O36	H38	0.988363
O36	H37	0.962516
O39	H40	0.967387
O39	H41	0.962866
O42	H43	0.980943
O42	H44	0.977469
O45	H46	0.962154
O45	H48	0.991971

Solvation input


CPCM Dielectric	-0.11027974Eh
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	-1468.36510575	Eh
Nuclear Repulsion	2130.12179790	Eh
Electronic Energy	-3598.48690364	Eh
One Electron Energy	-6278.33102389	Eh
Two Electron Energy	2679.84412024	Eh
Potential Energy	-2927.46258085	Eh
Kinetic Energy	1459.09747511	Eh
Virial Ratio	2.00635162

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.55102	16.68926	-0.86176
y	11.63719	-8.16267	3.47453
z	11.83576	-12.09141	-0.25565
μ [Debye]			9.12230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36510575	Eh
Dispersion correction	-0.02433198	Eh
Final Single Point Energy	-1468.21190203	Eh
CPCM Dielectric	-0.11027974	Eh
Nuclear Repulsion	2130.1217979	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF19_orca
B	1.598212	-0.748378	-1.067799
F	2.853280	-0.295834	-0.590981
F	1.431039	-0.220028	-2.375812
F	1.634351	-2.153394	-1.178542
O	0.524834	-0.386359	-0.186098
H	-0.098908	-2.988087	-1.822330
H	-2.891761	0.614952	2.110326
O	-1.167511	2.036135	-3.189772
H	-0.545391	1.507106	-3.699619
O	-2.563447	-2.280284	1.523870
H	-2.769631	-2.221783	0.502333
H	-0.595530	2.607594	-2.637363
H	-2.837529	-1.400419	1.988184
O	-0.901833	-3.247228	-2.292887
H	-0.912763	-2.666120	-3.064074
O	-3.008758	-0.108247	2.766008
H	-2.179674	-0.094894	3.283332
O	1.522151	1.373863	3.197275
H	2.143301	0.679498	2.897899
H	1.171411	1.754443	2.370950
O	0.590918	3.452054	-1.584993
H	0.610152	4.412614	-1.645950
H	1.416120	3.134402	-2.023246
O	-3.022234	-2.157694	-0.939105
H	-2.297047	-2.652467	-1.384027
H	-2.809446	-1.224911	-1.159020
O	3.123587	-0.728498	2.300233
H	3.123017	-0.561023	1.348807
H	2.469239	-1.426601	2.409514
O	-1.967121	0.313635	-1.269019
H	-1.746561	0.912845	-2.022801
H	-1.100232	-0.011471	-0.952591
O	-0.065034	-2.104860	1.875159
H	-0.098406	-1.515234	2.661829
H	0.197667	-1.509924	1.137984
O	-2.424976	1.799547	0.914799
H	-3.012630	2.540241	0.734525
H	-2.362183	1.289870	0.070474
O	2.725499	2.337239	-2.790805
H	2.354387	1.443653	-2.791143
H	3.416681	2.298794	-2.121445
O	0.343151	2.164643	0.809033
H	0.496326	2.712171	0.009532
H	-0.627433	2.144220	0.921197
O	-0.437635	-0.299062	3.904112
H	-0.258869	-0.606122	4.798298
H	0.578917	0.526870	0.175961
H	0.264469	0.371115	3.699616
H	-1.535729	-2.299261	1.632518

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	1.416809
B1	F4	1.409837
B1	O5	1.435477
B1	F3	1.420563
O5	H47	0.983869
H6	O14	0.966057
H7	O16	0.983170
O8	H12	0.979226
O8	H9	0.962730
O10	H49	1.033619
O10	H13	1.031926
O10	H11	1.043778
O14	H15	0.965679
O16	H17	0.977334
O18	H20	0.975024
O18	H19	0.978568
O21	H22	0.962684
O21	H23	0.986877
O24	H25	0.984201
O24	H26	0.981695
O27	H28	0.966054
O27	H29	0.963048
O30	H32	0.978426
O30	H31	0.987870
O33	H34	0.983678
O33	H35	0.983050
O36	H38	0.988230
O36	H37	0.962530
O39	H40	0.967585
O39	H41	0.962940
O42	H43	0.981046
O42	H44	0.977257
O45	H46	0.962191
O45	H48	0.991920

Solvation input


CPCM Dielectric	-0.10993742Eh
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	-1468.36523901	Eh
Nuclear Repulsion	2129.77916670	Eh
Electronic Energy	-3598.14440570	Eh
One Electron Energy	-6277.72262690	Eh
Two Electron Energy	2679.57822120	Eh
Potential Energy	-2927.45326302	Eh
Kinetic Energy	1459.08802402	Eh
Virial Ratio	2.00635823

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.43278	16.58414	-0.84864
y	11.56213	-8.11416	3.44797
z	11.85500	-12.13873	-0.28373
μ [Debye]			9.05436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36523901	Eh
Dispersion correction	-0.0243063	Eh
Final Single Point Energy	-1468.21196742	Eh
CPCM Dielectric	-0.10993742	Eh
Nuclear Repulsion	2129.7791667	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF19_orca
B	1.599238	-0.750517	-1.068239
F	2.853724	-0.297070	-0.590660
F	1.433248	-0.224362	-2.377156
F	1.635710	-2.155356	-1.176390
O	0.525068	-0.386905	-0.188347
H	-0.099164	-2.993307	-1.815816
H	-2.891101	0.615094	2.111927
O	-1.168004	2.035208	-3.189546
H	-0.545220	1.505931	-3.698437
O	-2.564011	-2.279913	1.521832
H	-2.771152	-2.222066	0.500354
H	-0.596573	2.608064	-2.638000
H	-2.837474	-1.399642	1.985593
O	-0.900282	-3.248140	-2.291479
H	-0.911165	-2.656565	-3.051558
O	-3.008905	-0.109345	2.766249
H	-2.179579	-0.097714	3.283348
O	1.521607	1.374567	3.197205
H	2.142940	0.679841	2.899307
H	1.172648	1.754663	2.369986
O	0.588156	3.452417	-1.586230
H	0.607653	4.412969	-1.647618
H	1.415078	3.134223	-2.020783
O	-3.022955	-2.155147	-0.940887
H	-2.296288	-2.649982	-1.383403
H	-2.809329	-1.222099	-1.159294
O	3.121477	-0.726904	2.300251
H	3.121739	-0.558692	1.348866
H	2.467066	-1.425033	2.408412
O	-1.966272	0.315413	-1.267563
H	-1.745813	0.914075	-2.021969
H	-1.099644	-0.013077	-0.954072
O	-0.065851	-2.105251	1.872551
H	-0.099296	-1.516402	2.660017
H	0.197525	-1.509318	1.136331
O	-2.423063	1.799165	0.916484
H	-3.010534	2.540013	0.735895
H	-2.360535	1.288895	0.072246
O	2.723956	2.338001	-2.789535
H	2.353353	1.444272	-2.792689
H	3.415378	2.298439	-2.120181
O	0.344910	2.163310	0.807565
H	0.495440	2.712260	0.008548
H	-0.625373	2.142532	0.922327
O	-0.437270	-0.299657	3.902038
H	-0.258357	-0.606983	4.796198
H	0.579660	0.526517	0.173281
H	0.264162	0.371541	3.698014
H	-1.536080	-2.298642	1.629384

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	1.416838
B1	F4	1.409468
B1	O5	1.435362
B1	F3	1.420442
O5	H47	0.983918
H6	O14	0.965912
H7	O16	0.983274
O8	H12	0.979235
O8	H9	0.962790
O10	H49	1.033712
O10	H13	1.031859
O10	H11	1.043873
O14	H15	0.963223
O16	H17	0.977399
O18	H20	0.974955
O18	H19	0.978490
O21	H22	0.962709
O21	H23	0.986855
O24	H25	0.984239
O24	H26	0.981792
O27	H29	0.962983
O27	H28	0.966141
O30	H32	0.978379
O30	H31	0.987991
O33	H34	0.983852
O33	H35	0.983119
O36	H38	0.988445
O36	H37	0.962596
O39	H40	0.967527
O39	H41	0.963153
O42	H43	0.981037
O42	H44	0.977267
O45	H46	0.962279
O45	H48	0.992038

Solvation input


CPCM Dielectric	-0.11003416Eh
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	-1468.36527275	Eh
Nuclear Repulsion	2130.05280773	Eh
Electronic Energy	-3598.41808048	Eh
One Electron Energy	-6278.24133829	Eh
Two Electron Energy	2679.82325781	Eh
Potential Energy	-2927.45813040	Eh
Kinetic Energy	1459.09285765	Eh
Virial Ratio	2.00635492

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.44190	16.59588	-0.84602
y	11.58737	-8.13117	3.45621
z	11.86710	-12.13638	-0.26928
μ [Debye]			9.07021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36527275	Eh
Dispersion correction	-0.02431747	Eh
Final Single Point Energy	-1468.21196805	Eh
CPCM Dielectric	-0.11003416	Eh
Nuclear Repulsion	2130.05280773	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF19_orca
B	1.599238	-0.750517	-1.068239
F	2.853724	-0.297070	-0.590660
F	1.433248	-0.224362	-2.377156
F	1.635710	-2.155356	-1.176390
O	0.525068	-0.386905	-0.188347
H	-0.099164	-2.993307	-1.815816
H	-2.891101	0.615094	2.111927
O	-1.168004	2.035208	-3.189546
H	-0.545220	1.505931	-3.698437
O	-2.564011	-2.279913	1.521832
H	-2.771152	-2.222066	0.500354
H	-0.596573	2.608064	-2.638000
H	-2.837474	-1.399642	1.985593
O	-0.900282	-3.248140	-2.291479
H	-0.911165	-2.656565	-3.051558
O	-3.008905	-0.109345	2.766249
H	-2.179579	-0.097714	3.283348
O	1.521607	1.374567	3.197205
H	2.142940	0.679841	2.899307
H	1.172648	1.754663	2.369986
O	0.588156	3.452417	-1.586230
H	0.607653	4.412969	-1.647618
H	1.415078	3.134223	-2.020783
O	-3.022955	-2.155147	-0.940887
H	-2.296288	-2.649982	-1.383403
H	-2.809329	-1.222099	-1.159294
O	3.121477	-0.726904	2.300251
H	3.121739	-0.558692	1.348866
H	2.467066	-1.425033	2.408412
O	-1.966272	0.315413	-1.267563
H	-1.745813	0.914075	-2.021969
H	-1.099644	-0.013077	-0.954072
O	-0.065851	-2.105251	1.872551
H	-0.099296	-1.516402	2.660017
H	0.197525	-1.509318	1.136331
O	-2.423063	1.799165	0.916484
H	-3.010534	2.540013	0.735895
H	-2.360535	1.288895	0.072246
O	2.723956	2.338001	-2.789535
H	2.353353	1.444272	-2.792689
H	3.415378	2.298439	-2.120181
O	0.344910	2.163310	0.807565
H	0.495440	2.712260	0.008548
H	-0.625373	2.142532	0.922327
O	-0.437270	-0.299657	3.902038
H	-0.258357	-0.606983	4.796198
H	0.579660	0.526517	0.173281
H	0.264162	0.371541	3.698014
H	-1.536080	-2.298642	1.629384

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	1.416838
B1	F4	1.409468
B1	O5	1.435362
B1	F3	1.420442
O5	H47	0.983918
H6	O14	0.965912
H7	O16	0.983274
O8	H12	0.979235
O8	H9	0.962790
O10	H49	1.033712
O10	H13	1.031859
O10	H11	1.043873
O14	H15	0.963223
O16	H17	0.977399
O18	H20	0.974955
O18	H19	0.978490
O21	H22	0.962709
O21	H23	0.986855
O24	H25	0.984239
O24	H26	0.981792
O27	H29	0.962983
O27	H28	0.966141
O30	H32	0.978379
O30	H31	0.987991
O33	H34	0.983852
O33	H35	0.983119
O36	H38	0.988445
O36	H37	0.962596
O39	H40	0.967527
O39	H41	0.963153
O42	H43	0.981037
O42	H44	0.977267
O45	H46	0.962279
O45	H48	0.992038

Solvation input


CPCM Dielectric	-0.11002928Eh
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	-1468.36525624	Eh
Nuclear Repulsion	2130.05280773	Eh
Electronic Energy	-3598.41806397	Eh
One Electron Energy	-6278.24128252	Eh
Two Electron Energy	2679.82321855	Eh
Potential Energy	-2927.45736239	Eh
Kinetic Energy	1459.09210615	Eh
Virial Ratio	2.00635542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.44190	16.59639	-0.84550
y	11.58737	-8.13082	3.45656
z	11.86710	-12.13708	-0.26998
μ [Debye]			9.07089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36525624	Eh
Dispersion correction	-0.02431747	Eh
Final Single Point Energy	-1468.21195154	Eh
CPCM Dielectric	-0.11002928	Eh
Nuclear Repulsion	2130.05280773	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/water CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496683
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 )
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