/9H2O/9Agua-BF3/water CONF24

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF24_orca
B	-0.484490	-1.786849	-0.640328
F	-0.060061	-1.091334	0.491978
F	0.320521	-2.887135	-0.880974
F	-1.815417	-2.167543	-0.469514
O	-0.429255	-0.902380	-1.855437
H	0.521674	-0.674272	-2.201738
H	-0.968208	-0.016034	-1.750589
H	2.984544	-1.156181	-0.068248
H	1.480497	2.055076	0.633156
H	0.602131	-0.296437	2.882847
O	-1.721063	1.215816	-1.534336
H	-1.098568	1.796994	-1.037582
O	1.864813	-0.320645	-2.696030
H	2.190932	-1.043691	-3.244682
H	-2.384575	0.959074	-0.866229
H	2.451671	-0.314069	-1.894603
O	2.263230	1.641287	1.063679
H	2.864508	2.369800	1.254645
O	3.311876	-0.352975	-0.481499
H	2.957555	0.374115	0.073546
O	0.805112	0.583578	3.212175
H	1.397915	0.957065	2.531525
O	-3.182804	0.312015	0.719837
H	-2.875198	-0.600131	0.647670
H	-4.141153	0.247642	0.789357
O	-1.418898	1.971246	2.280561
H	-0.704026	1.436752	2.684283
H	-2.030619	1.329534	1.883603
O	-0.060966	2.633884	0.076770
H	-0.064426	3.587702	-0.056172
H	-0.587502	2.474088	0.903962

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.394802
B1	O5	1.503937
B1	F3	1.384407
B1	F2	1.394990
O5	H7	1.042628
O5	H6	1.037412
H8	O19	0.960761
H9	O17	0.984501
H10	O21	0.961293
O11	H15	0.975977
O11	H12	0.985917
O13	H16	0.993343
O13	H14	0.964452
O17	H18	0.963709
O19	H20	0.980958
O21	H22	0.976828
O23	H24	0.965319
O23	H25	0.963021
O26	H27	0.979652
O26	H28	0.971377
O29	H31	0.993490
O29	H30	0.963044

Solvation input


CPCM Dielectric	-0.08012841Eh
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	-1010.60647766	Eh
Nuclear Repulsion	1085.31567674	Eh
Electronic Energy	-2095.92215440	Eh
One Electron Energy	-3563.56853788	Eh
Two Electron Energy	1467.64638348	Eh
Potential Energy	-2014.93212646	Eh
Kinetic Energy	1004.32564880	Eh
Virial Ratio	2.00625378

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.80717	-4.64311	0.16406
y	20.61870	-18.41719	2.20151
z	4.69838	-4.62228	0.07609
μ [Debye]			5.61465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60647766	Eh
Dispersion correction	-0.01305271	Eh
Final Single Point Energy	-1010.51312329	Eh
CPCM Dielectric	-0.08012841	Eh
Nuclear Repulsion	1085.31567674	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF24_orca
B	-0.484831	-1.786030	-0.638396
F	-0.050852	-1.095201	0.493042
F	0.315741	-2.889886	-0.877830
F	-1.816500	-2.165990	-0.461815
O	-0.429203	-0.901411	-1.852772
H	0.521553	-0.676345	-2.203472
H	-0.965283	-0.012241	-1.749013
H	2.990572	-1.154587	-0.058085
H	1.479509	2.053620	0.630078
H	0.609167	-0.303087	2.879787
O	-1.723665	1.217415	-1.534019
H	-1.098362	1.796920	-1.039537
O	1.864184	-0.318755	-2.696507
H	2.188296	-1.043064	-3.243641
H	-2.384189	0.962995	-0.861312
H	2.450154	-0.314455	-1.892695
O	2.262255	1.641483	1.062242
H	2.862236	2.369595	1.255794
O	3.313174	-0.351808	-0.479975
H	2.956050	0.378203	0.070684
O	0.802437	0.580765	3.207232
H	1.396574	0.956727	2.529124
O	-3.180296	0.307833	0.720231
H	-2.886956	-0.607101	0.641347
H	-4.139501	0.256769	0.787303
O	-1.416853	1.968893	2.275384
H	-0.702208	1.434549	2.679738
H	-2.030715	1.327512	1.881328
O	-0.061526	2.636840	0.075974
H	-0.066548	3.591291	-0.053955
H	-0.584656	2.474530	0.905406

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.396027
B1	O5	1.503447
B1	F3	1.384465
B1	F2	1.394896
O5	H7	1.043442
O5	H6	1.038067
H8	O19	0.962558
H9	O17	0.984537
H10	O21	0.962168
O11	H15	0.976502
O11	H12	0.985567
O13	H16	0.994733
O13	H14	0.963861
O17	H18	0.963113
O19	H20	0.981672
O21	H22	0.976820
O23	H24	0.964041
O23	H25	0.962902
O26	H27	0.979665
O26	H28	0.971327
O29	H31	0.993965
O29	H30	0.963267

Solvation input


CPCM Dielectric	-0.08006829Eh
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	-1010.60663973	Eh
Nuclear Repulsion	1085.43756838	Eh
Electronic Energy	-2096.04420811	Eh
One Electron Energy	-3563.83757508	Eh
Two Electron Energy	1467.79336697	Eh
Potential Energy	-2014.92436813	Eh
Kinetic Energy	1004.31772840	Eh
Virial Ratio	2.00626187

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.80095	-4.63847	0.16248
y	20.63265	-18.41936	2.21329
z	4.67355	-4.59408	0.07947
μ [Debye]			5.64450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60663973	Eh
Dispersion correction	-0.01305455	Eh
Final Single Point Energy	-1010.51323713	Eh
CPCM Dielectric	-0.08006829	Eh
Nuclear Repulsion	1085.43756838	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF24_orca
B	-0.485233	-1.787641	-0.634867
F	-0.044506	-1.102247	0.497043
F	0.311427	-2.894360	-0.875480
F	-1.818431	-2.166660	-0.456770
O	-0.429297	-0.901329	-1.846469
H	0.521943	-0.675672	-2.197934
H	-0.967432	-0.012130	-1.745366
H	3.000764	-1.150290	-0.046651
H	1.478577	2.055957	0.627193
H	0.617955	-0.311366	2.875239
O	-1.724011	1.219174	-1.532757
H	-1.099147	1.800506	-1.040499
O	1.861726	-0.316433	-2.694739
H	2.183189	-1.042227	-3.241057
H	-2.381065	0.965075	-0.855693
H	2.447574	-0.314968	-1.889531
O	2.261207	1.643078	1.058597
H	2.860733	2.369625	1.257454
O	3.314342	-0.347900	-0.478697
H	2.956254	0.383556	0.070625
O	0.801660	0.576252	3.199741
H	1.395891	0.954222	2.522814
O	-3.178248	0.305397	0.719099
H	-2.903226	-0.614320	0.633662
H	-4.138569	0.272639	0.783320
O	-1.411612	1.963775	2.268292
H	-0.697502	1.427584	2.671715
H	-2.027759	1.324247	1.874701
O	-0.060811	2.641792	0.075582
H	-0.069380	3.597024	-0.049598
H	-0.587228	2.473603	0.902792

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.397423
B1	O5	1.502217
B1	F3	1.384698
B1	F2	1.394713
O5	H7	1.044263
O5	H6	1.038897
H8	O19	0.963755
H9	O17	0.984423
H10	O21	0.962764
O11	H15	0.977088
O11	H12	0.985251
O13	H16	0.995781
O13	H14	0.963628
O17	H18	0.962728
O19	H20	0.982349
O21	H22	0.976833
O23	H24	0.963751
O23	H25	0.963023
O26	H27	0.979900
O26	H28	0.971364
O29	H31	0.994826
O29	H30	0.963437

Solvation input


CPCM Dielectric	-0.08006606Eh
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	-1010.60679387	Eh
Nuclear Repulsion	1085.68305358	Eh
Electronic Energy	-2096.28984745	Eh
One Electron Energy	-3564.36038295	Eh
Two Electron Energy	1468.07053550	Eh
Potential Energy	-2014.91827602	Eh
Kinetic Energy	1004.31148215	Eh
Virial Ratio	2.00626829

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79357	-4.64328	0.15029
y	20.66729	-18.43804	2.22925
z	4.64883	-4.55728	0.09154
μ [Debye]			5.68393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60679387	Eh
Dispersion correction	-0.01305936	Eh
Final Single Point Energy	-1010.51329288	Eh
CPCM Dielectric	-0.08006606	Eh
Nuclear Repulsion	1085.68305358	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF24_orca
B	-0.486065	-1.791465	-0.629732
F	-0.037700	-1.115284	0.504447
F	0.304390	-2.901758	-0.876843
F	-1.821606	-2.166446	-0.450372
O	-0.430016	-0.900834	-1.836080
H	0.521306	-0.675102	-2.189761
H	-0.968486	-0.011022	-1.736421
H	3.014114	-1.142298	-0.034513
H	1.476968	2.062330	0.622603
H	0.628400	-0.321460	2.867841
O	-1.725844	1.219624	-1.529943
H	-1.101870	1.806456	-1.043365
O	1.858067	-0.315085	-2.687675
H	2.177211	-1.041770	-3.234301
H	-2.377920	0.966415	-0.847008
H	2.445141	-0.315177	-1.882775
O	2.259167	1.646769	1.052492
H	2.858784	2.371020	1.258960
O	3.317118	-0.340971	-0.476601
H	2.956732	0.391522	0.070913
O	0.802678	0.569475	3.188728
H	1.396649	0.949197	2.512418
O	-3.177571	0.304082	0.716017
H	-2.925292	-0.621981	0.622634
H	-4.139058	0.295244	0.776606
O	-1.405280	1.954402	2.257263
H	-0.690659	1.417374	2.660104
H	-2.021727	1.315586	1.862863
O	-0.061190	2.648873	0.073799
H	-0.073596	3.605066	-0.044230
H	-0.583028	2.473163	0.903822

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.398732
B1	O5	1.500547
B1	F3	1.385147
B1	F2	1.394494
O5	H7	1.044819
O5	H6	1.039740
H8	O19	0.964043
H9	O17	0.984546
H10	O21	0.962864
O11	H15	0.977608
O11	H12	0.985126
O13	H16	0.996253
O13	H14	0.963703
O17	H18	0.962657
O19	H20	0.982953
O21	H22	0.976927
O23	H24	0.964343
O23	H25	0.963435
O26	H27	0.980491
O26	H28	0.971413
O29	H31	0.996056
O29	H30	0.963530

Solvation input


CPCM Dielectric	-0.08013227Eh
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	-1010.60700673	Eh
Nuclear Repulsion	1086.09691490	Eh
Electronic Energy	-2096.70392162	Eh
One Electron Energy	-3565.22556643	Eh
Two Electron Energy	1468.52164481	Eh
Potential Energy	-2014.91461339	Eh
Kinetic Energy	1004.30760667	Eh
Virial Ratio	2.00627238

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.80151	-4.65496	0.14655
y	20.73043	-18.47322	2.25721
z	4.62017	-4.50924	0.11093
μ [Debye]			5.75636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60700673	Eh
Dispersion correction	-0.01306826	Eh
Final Single Point Energy	-1010.51333118	Eh
CPCM Dielectric	-0.08013227	Eh
Nuclear Repulsion	1086.0969149	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF24_orca
B	-0.487101	-1.796382	-0.625988
F	-0.034191	-1.128836	0.511290
F	0.299532	-2.907786	-0.882214
F	-1.823859	-2.168109	-0.445361
O	-0.431227	-0.900121	-1.826682
H	0.520193	-0.673533	-2.180816
H	-0.970245	-0.010516	-1.726715
H	3.023851	-1.134606	-0.027658
H	1.476319	2.069240	0.618509
H	0.636205	-0.328871	2.860043
O	-1.726948	1.219482	-1.525739
H	-1.102662	1.809765	-1.043774
O	1.854769	-0.315847	-2.678586
H	2.172847	-1.043071	-3.225412
H	-2.376794	0.967648	-0.839769
H	2.443819	-0.314424	-1.875260
O	2.257913	1.651159	1.047659
H	2.857580	2.373952	1.259530
O	3.320498	-0.334276	-0.474393
H	2.957509	0.398655	0.071239
O	0.806854	0.562703	3.179804
H	1.398921	0.944555	2.502825
O	-3.180251	0.306297	0.711136
H	-2.941968	-0.623162	0.614144
H	-4.141688	0.313061	0.769874
O	-1.398271	1.944851	2.248844
H	-0.683997	1.405362	2.650101
H	-2.015840	1.308057	1.852338
O	-0.060266	2.655845	0.072527
H	-0.076473	3.612674	-0.039395
H	-0.585182	2.472168	0.899913

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.399189
B1	O5	1.499357
B1	F3	1.385519
B1	F2	1.394326
O5	H7	1.044955
O5	H6	1.040170
H8	O19	0.963379
H9	O17	0.984810
H10	O21	0.962430
O11	H15	0.977893
O11	H12	0.985118
O13	H16	0.996150
O13	H14	0.963871
O17	H18	0.962767
O19	H20	0.983190
O21	H22	0.977064
O23	H24	0.964407
O23	H25	0.963253
O26	H27	0.980940
O26	H28	0.971656
O29	H31	0.996916
O29	H30	0.963489

Solvation input


CPCM Dielectric	-0.08023810Eh
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	-1010.60716654	Eh
Nuclear Repulsion	1086.39915432	Eh
Electronic Energy	-2097.00632086	Eh
One Electron Energy	-3565.83952148	Eh
Two Electron Energy	1468.83320063	Eh
Potential Energy	-2014.91769177	Eh
Kinetic Energy	1004.31052523	Eh
Virial Ratio	2.00626962

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.80370	-4.67194	0.13176
y	20.79683	-18.51383	2.28299
z	4.59903	-4.47839	0.12064
μ [Debye]			5.82064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60716654	Eh
Dispersion correction	-0.01307654	Eh
Final Single Point Energy	-1010.51336565	Eh
CPCM Dielectric	-0.0802381	Eh
Nuclear Repulsion	1086.39915432	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF24_orca
B	-0.492087	-1.819787	-0.612225
F	-0.023732	-1.190442	0.540930
F	0.282231	-2.932523	-0.907641
F	-1.832283	-2.181140	-0.428436
O	-0.435954	-0.897106	-1.788385
H	0.516753	-0.666649	-2.141523
H	-0.978717	-0.009264	-1.686044
H	3.062521	-1.105414	-0.000709
H	1.472610	2.100163	0.601569
H	0.670896	-0.359451	2.827635
O	-1.730834	1.219485	-1.506005
H	-1.107027	1.824682	-1.042238
O	1.841942	-0.320892	-2.641681
H	2.154632	-1.051086	-3.188437
H	-2.375377	0.974730	-0.810700
H	2.439283	-0.313360	-1.844636
O	2.251561	1.671413	1.027827
H	2.851609	2.388335	1.260242
O	3.333449	-0.307377	-0.464852
H	2.960778	0.426841	0.073870
O	0.825345	0.535597	3.143363
H	1.410243	0.927267	2.464771
O	-3.195689	0.316548	0.688605
H	-3.009332	-0.625093	0.580904
H	-4.156646	0.382373	0.740630
O	-1.372224	1.902696	2.211363
H	-0.658276	1.358434	2.610165
H	-1.992177	1.270714	1.809553
O	-0.057041	2.690982	0.064757
H	-0.089133	3.650281	-0.021646
H	-0.577358	2.474924	0.891465

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.400171
B1	O5	1.495942
B1	F3	1.387451
B1	F2	1.394704
O5	H7	1.045624
O5	H6	1.041858
H8	O19	0.962130
H9	O17	0.986046
H10	O21	0.961587
O11	H15	0.979178
O11	H12	0.985129
O13	H16	0.996069
O13	H14	0.964313
O17	H18	0.963354
O19	H20	0.983962
O21	H22	0.977752
O23	H24	0.965928
O23	H25	0.964613
O26	H27	0.982337
O26	H28	0.972211
O29	H31	1.000428
O29	H30	0.963717

Solvation input


CPCM Dielectric	-0.08079676Eh
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	-1010.60749685	Eh
Nuclear Repulsion	1087.07874223	Eh
Electronic Energy	-2097.68623908	Eh
One Electron Energy	-3567.25915285	Eh
Two Electron Energy	1469.57291377	Eh
Potential Energy	-2014.91254996	Eh
Kinetic Energy	1004.30505311	Eh
Virial Ratio	2.00627543

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.82818	-4.74156	0.08661
y	21.10172	-18.70882	2.39290
z	4.54180	-4.36154	0.18025
μ [Debye]			6.10347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60749685	Eh
Dispersion correction	-0.01309774	Eh
Final Single Point Energy	-1010.51332228	Eh
CPCM Dielectric	-0.08079676	Eh
Nuclear Repulsion	1087.07874223	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF24_orca
B	-0.489990	-1.810474	-0.621446
F	-0.030363	-1.162829	0.524438
F	0.292177	-2.920395	-0.899465
F	-1.827338	-2.177529	-0.439199
O	-0.434054	-0.898405	-1.808507
H	0.518232	-0.670469	-2.161385
H	-0.974290	-0.009673	-1.705255
H	3.040676	-1.120694	-0.016682
H	1.474792	2.086451	0.610895
H	0.653903	-0.343086	2.842518
O	-1.728594	1.219499	-1.514162
H	-1.105287	1.817090	-1.040600
O	1.849049	-0.320734	-2.658670
H	2.164755	-1.049763	-3.204766
H	-2.378831	0.971881	-0.826346
H	2.442555	-0.314484	-1.858947
O	2.255136	1.663219	1.038676
H	2.854871	2.383670	1.258665
O	3.327026	-0.321276	-0.469004
H	2.959939	0.412152	0.073270
O	0.819006	0.548926	3.162189
H	1.406704	0.936578	2.484239
O	-3.192720	0.314505	0.697306
H	-2.970801	-0.617647	0.601092
H	-4.152248	0.341433	0.754219
O	-1.386565	1.924065	2.232430
H	-0.671864	1.382136	2.630780
H	-2.005170	1.290279	1.832283
O	-0.058700	2.674092	0.069086
H	-0.082031	3.631639	-0.031661
H	-0.580079	2.475763	0.896235

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.398729
B1	O5	1.498036
B1	F3	1.386003
B1	F2	1.394185
O5	H7	1.045161
O5	H6	1.040830
H8	O19	0.962113
H9	O17	0.985423
H10	O21	0.961839
O11	H15	0.978373
O11	H12	0.984829
O13	H16	0.995914
O13	H14	0.964041
O17	H18	0.962874
O19	H20	0.983225
O21	H22	0.977384
O23	H24	0.963023
O23	H25	0.961591
O26	H27	0.981411
O26	H28	0.971841
O29	H31	0.997670
O29	H30	0.963115

Solvation input


CPCM Dielectric	-0.08054670Eh
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	-1010.60727944	Eh
Nuclear Repulsion	1086.50205278	Eh
Electronic Energy	-2097.10933222	Eh
One Electron Energy	-3566.05272358	Eh
Two Electron Energy	1468.94339136	Eh
Potential Energy	-2014.93087518	Eh
Kinetic Energy	1004.32359575	Eh
Virial Ratio	2.00625663

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.81901	-4.70718	0.11184
y	20.96749	-18.62816	2.33933
z	4.59232	-4.44197	0.15035
μ [Debye]			5.96515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60727944	Eh
Dispersion correction	-0.01308061	Eh
Final Single Point Energy	-1010.51339116	Eh
CPCM Dielectric	-0.0805467	Eh
Nuclear Repulsion	1086.50205278	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF24_orca
B	-0.490930	-1.815403	-0.621102
F	-0.026604	-1.175579	0.527496
F	0.288826	-2.925312	-0.906720
F	-1.828439	-2.180488	-0.437494
O	-0.434947	-0.897299	-1.803243
H	0.517720	-0.670379	-2.156704
H	-0.974520	-0.008112	-1.698358
H	3.048056	-1.116691	-0.009989
H	1.474622	2.092827	0.608702
H	0.662836	-0.348447	2.836450
O	-1.729741	1.219980	-1.510096
H	-1.106549	1.820424	-1.040261
O	1.847849	-0.323178	-2.653480
H	2.162003	-1.053832	-3.198184
H	-2.379106	0.973779	-0.820509
H	2.442225	-0.315813	-1.854057
O	2.254532	1.668068	1.035932
H	2.853785	2.387788	1.259604
O	3.328648	-0.317365	-0.467206
H	2.960230	0.417023	0.072986
O	0.823099	0.544731	3.156160
H	1.408915	0.935869	2.478435
O	-3.193962	0.313902	0.694918
H	-2.986420	-0.622376	0.594779
H	-4.154549	0.356799	0.747686
O	-1.383326	1.918882	2.229333
H	-0.668410	1.375748	2.625527
H	-2.002727	1.286769	1.827923
O	-0.058443	2.679803	0.068196
H	-0.084854	3.637756	-0.028453
H	-0.579913	2.476049	0.894015

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.398545
B1	O5	1.497834
B1	F3	1.386180
B1	F2	1.394364
O5	H7	1.045368
O5	H6	1.041154
H8	O19	0.962653
H9	O17	0.985497
H10	O21	0.962115
O11	H15	0.978683
O11	H12	0.984706
O13	H14	0.963976
O13	H16	0.996200
O17	H18	0.962876
O19	H20	0.983293
O21	H22	0.977487
O23	H24	0.964219
O23	H25	0.962991
O26	H27	0.981361
O26	H28	0.971779
O29	H31	0.997709
O29	H30	0.963178

Solvation input


CPCM Dielectric	-0.08069784Eh
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	-1010.60730002	Eh
Nuclear Repulsion	1086.36731620	Eh
Electronic Energy	-2096.97461623	Eh
One Electron Energy	-3565.81154722	Eh
Two Electron Energy	1468.83693100	Eh
Potential Energy	-2014.92810176	Eh
Kinetic Energy	1004.32080174	Eh
Virial Ratio	2.00625945

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.81574	-4.71653	0.09921
y	21.03234	-18.66860	2.36374
z	4.59676	-4.44074	0.15602
μ [Debye]			6.02651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60730002	Eh
Dispersion correction	-0.01307629	Eh
Final Single Point Energy	-1010.513396	Eh
CPCM Dielectric	-0.08069784	Eh
Nuclear Repulsion	1086.3673162	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF24_orca
B	-0.490930	-1.815403	-0.621102
F	-0.026604	-1.175579	0.527496
F	0.288826	-2.925312	-0.906720
F	-1.828439	-2.180488	-0.437494
O	-0.434947	-0.897299	-1.803243
H	0.517720	-0.670379	-2.156704
H	-0.974520	-0.008112	-1.698358
H	3.048056	-1.116691	-0.009989
H	1.474622	2.092827	0.608702
H	0.662836	-0.348447	2.836450
O	-1.729741	1.219980	-1.510096
H	-1.106549	1.820424	-1.040261
O	1.847849	-0.323178	-2.653480
H	2.162003	-1.053832	-3.198184
H	-2.379106	0.973779	-0.820509
H	2.442225	-0.315813	-1.854057
O	2.254532	1.668068	1.035932
H	2.853785	2.387788	1.259604
O	3.328648	-0.317365	-0.467206
H	2.960230	0.417023	0.072986
O	0.823099	0.544731	3.156160
H	1.408915	0.935869	2.478435
O	-3.193962	0.313902	0.694918
H	-2.986420	-0.622376	0.594779
H	-4.154549	0.356799	0.747686
O	-1.383326	1.918882	2.229333
H	-0.668410	1.375748	2.625527
H	-2.002727	1.286769	1.827923
O	-0.058443	2.679803	0.068196
H	-0.084854	3.637756	-0.028453
H	-0.579913	2.476049	0.894015

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.398545
B1	O5	1.497834
B1	F3	1.386180
B1	F2	1.394364
O5	H7	1.045368
O5	H6	1.041154
H8	O19	0.962653
H9	O17	0.985497
H10	O21	0.962115
O11	H15	0.978683
O11	H12	0.984706
O13	H14	0.963976
O13	H16	0.996200
O17	H18	0.962876
O19	H20	0.983293
O21	H22	0.977487
O23	H24	0.964219
O23	H25	0.962991
O26	H27	0.981361
O26	H28	0.971779
O29	H31	0.997709
O29	H30	0.963178

Solvation input


CPCM Dielectric	-0.08069753Eh
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	-1010.60731204	Eh
Nuclear Repulsion	1086.36731620	Eh
Electronic Energy	-2096.97462825	Eh
One Electron Energy	-3565.81232640	Eh
Two Electron Energy	1468.83769815	Eh
Potential Energy	-2014.92885397	Eh
Kinetic Energy	1004.32154192	Eh
Virial Ratio	2.00625872

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.81574	-4.71652	0.09922
y	21.03234	-18.66839	2.36396
z	4.59676	-4.44078	0.15598
μ [Debye]			6.02705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60731204	Eh
Dispersion correction	-0.01307629	Eh
Final Single Point Energy	-1010.51340802	Eh
CPCM Dielectric	-0.08069753	Eh
Nuclear Repulsion	1086.3673162	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497970
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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