/8H2O/8h2O-BF3/gas CONF78

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF78_orca
B	1.375189	0.800782	-0.274189
F	2.133298	1.908898	-0.512268
F	0.037842	1.037713	-0.618675
F	1.837306	-0.319854	-0.995450
O	1.471341	0.429463	1.182106
H	0.926219	1.005241	1.831864
H	1.346432	-0.570989	1.421389
H	0.789659	-1.339571	-1.908162
H	-1.323090	-0.800251	-2.588670
O	1.110207	-1.967285	1.766226
H	1.855841	-2.531603	1.550376
O	0.009003	1.764315	2.743031
H	-0.869015	1.814964	2.284685
H	0.328786	-2.304981	1.244024
H	0.287720	2.665868	2.916867
O	0.123145	-1.922027	-2.317655
H	0.565004	-2.381894	-3.033756
O	-2.002780	-0.112628	-2.471068
H	-1.492252	0.696239	-2.377942
O	-2.171612	1.878750	1.228246
H	-2.447896	0.980901	0.962798
H	-1.736947	2.220215	0.441022
O	-0.906820	-2.711775	0.274316
H	-0.604393	-2.672221	-0.644635
H	-1.611481	-2.042977	0.330230
O	-2.816711	-0.606353	0.027618
H	-2.576689	-0.404093	-0.912442
H	-3.741639	-0.862607	0.015613

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	1.401179
B1	O5	1.505961
B1	F4	1.410530
B1	F2	1.363573
O5	H7	1.036225
O5	H6	1.025116
H8	O16	0.975285
H9	O18	0.973978
O10	H14	0.998675
O10	H11	0.959696
O12	H13	0.991747
O12	H15	0.959531
O16	H17	0.958915
O18	H19	0.961029
O20	H22	0.961901
O20	H21	0.976180
O23	H25	0.973121
O23	H24	0.968245
O26	H28	0.959845
O26	H27	0.991076

Total SCF energy

	Value	Units
Total Energy	-934.26843002	Eh
Nuclear Repulsion	953.66394227	Eh
Electronic Energy	-1887.93237229	Eh
One Electron Energy	-3195.54405975	Eh
Two Electron Energy	1307.61168746	Eh
Potential Energy	-1862.90095816	Eh
Kinetic Energy	928.63252814	Eh
Virial Ratio	2.00606903

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.37059	13.89568	-0.47491
y	-9.21259	8.45273	-0.75986
z	3.81017	-4.49521	-0.68504
μ [Debye]			2.86696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26843002	Eh
Dispersion correction	-0.01157775	Eh
Final Single Point Energy	-934.18060888	Eh
Nuclear Repulsion	953.66394227	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF78_orca
B	1.377436	0.801843	-0.274538
F	2.135168	1.909848	-0.514160
F	0.039541	1.038241	-0.618633
F	1.839289	-0.318693	-0.996360
O	1.473716	0.431232	1.181735
H	0.927097	1.006436	1.831435
H	1.347941	-0.569732	1.419834
H	0.790728	-1.340171	-1.909322
H	-1.324218	-0.802768	-2.587802
O	1.108925	-1.966797	1.764417
H	1.853717	-2.532531	1.550368
O	0.008314	1.763289	2.743008
H	-0.870060	1.812580	2.284752
H	0.326975	-2.304194	1.242396
H	0.283510	2.665313	2.919406
O	0.124334	-1.923197	-2.317073
H	0.564660	-2.384728	-3.033249
O	-2.003691	-0.114770	-2.471993
H	-1.492262	0.693852	-2.379663
O	-2.174175	1.877543	1.231566
H	-2.446637	0.980303	0.963381
H	-1.741162	2.221946	0.445885
O	-0.908861	-2.711474	0.274663
H	-0.607398	-2.673579	-0.644444
H	-1.611899	-2.040759	0.330092
O	-2.812862	-0.603730	0.026580
H	-2.574655	-0.403775	-0.914416
H	-3.737814	-0.859288	0.017654

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	1.401516
B1	O5	1.505773
B1	F4	1.410651
B1	F2	1.363544
O5	H7	1.036552
O5	H6	1.025555
H8	O16	0.974813
H9	O18	0.973877
O10	H14	0.998894
O10	H11	0.959472
O12	H13	0.991952
O12	H15	0.959425
O16	H17	0.959065
O18	H19	0.961225
O20	H22	0.960941
O20	H21	0.975294
O23	H25	0.973239
O23	H24	0.968026
O26	H28	0.959649
O26	H27	0.991059

Total SCF energy

	Value	Units
Total Energy	-934.26841077	Eh
Nuclear Repulsion	953.56908045	Eh
Electronic Energy	-1887.83749121	Eh
One Electron Energy	-3195.35593610	Eh
Two Electron Energy	1307.51844489	Eh
Potential Energy	-1862.90353186	Eh
Kinetic Energy	928.63512109	Eh
Virial Ratio	2.00606620

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.39130	13.90851	-0.48278
y	-9.22184	8.46067	-0.76117
z	3.81869	-4.50251	-0.68383
μ [Debye]			2.87580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26841077	Eh
Dispersion correction	-0.01157526	Eh
Final Single Point Energy	-934.18063167	Eh
Nuclear Repulsion	953.56908045	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF78_orca
B	1.382359	0.805407	-0.276291
F	2.139923	1.912635	-0.519779
F	0.042677	1.040900	-0.617863
F	1.843162	-0.315616	-0.998370
O	1.480336	0.436649	1.179997
H	0.930276	1.010045	1.829683
H	1.351823	-0.564904	1.415114
H	0.793481	-1.346233	-1.910073
H	-1.324645	-0.809405	-2.589399
O	1.105004	-1.963514	1.758300
H	1.847465	-2.533670	1.549125
O	0.006973	1.758265	2.743286
H	-0.872974	1.805033	2.286912
H	0.321455	-2.300380	1.237416
H	0.273215	2.661298	2.928053
O	0.126343	-1.928014	-2.316631
H	0.563558	-2.393478	-3.032243
O	-2.004238	-0.121879	-2.472691
H	-1.491728	0.687068	-2.385790
O	-2.178942	1.873253	1.241713
H	-2.444715	0.977554	0.964532
H	-1.755212	2.229704	0.457404
O	-0.915412	-2.710857	0.276552
H	-0.612756	-2.676580	-0.641990
H	-1.613476	-2.034177	0.329088
O	-2.802709	-0.598716	0.025184
H	-2.567153	-0.397735	-0.916785
H	-3.728465	-0.850409	0.021135

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	1.402454
B1	O5	1.505442
B1	F4	1.410826
B1	F2	1.363504
O5	H7	1.036776
O5	H6	1.026373
H8	O16	0.974080
H9	O18	0.973735
O10	H14	0.999374
O10	H11	0.959208
O12	H13	0.992356
O12	H15	0.959423
O16	H17	0.959122
O18	H19	0.961568
O20	H22	0.960076
O20	H21	0.974547
O23	H25	0.973627
O23	H24	0.967727
O26	H28	0.959370
O26	H27	0.991557

Total SCF energy

	Value	Units
Total Energy	-934.26835761	Eh
Nuclear Repulsion	953.41008202	Eh
Electronic Energy	-1887.67843963	Eh
One Electron Energy	-3195.05613782	Eh
Two Electron Energy	1307.37769820	Eh
Potential Energy	-1862.90453936	Eh
Kinetic Energy	928.63618174	Eh
Virial Ratio	2.00606500

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.43871	13.93195	-0.50676
y	-9.24202	8.48787	-0.75415
z	3.83730	-4.52692	-0.68962
μ [Debye]			2.89935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26835761	Eh
Dispersion correction	-0.01157026	Eh
Final Single Point Energy	-934.18065679	Eh
Nuclear Repulsion	953.41008202	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF78_orca
B	1.382814	0.806850	-0.277486
F	2.140705	1.913641	-0.522144
F	0.042764	1.042623	-0.617727
F	1.842810	-0.314663	-0.999282
O	1.482165	0.438642	1.178959
H	0.931381	1.011206	1.828758
H	1.352750	-0.562601	1.413392
H	0.793106	-1.347842	-1.910888
H	-1.324021	-0.811567	-2.588779
O	1.103870	-1.961295	1.756145
H	1.845283	-2.533272	1.548039
O	0.006724	1.755536	2.743630
H	-0.873300	1.802695	2.287282
H	0.319372	-2.298013	1.236455
H	0.271107	2.658344	2.932204
O	0.126542	-1.930932	-2.316604
H	0.563990	-2.396985	-3.031551
O	-2.002133	-0.122292	-2.472769
H	-1.487956	0.685656	-2.387072
O	-2.180678	1.871794	1.245408
H	-2.441381	0.975197	0.964549
H	-1.760327	2.234973	0.461870
O	-0.917930	-2.709401	0.277758
H	-0.615236	-2.677979	-0.640928
H	-1.615189	-2.031525	0.328418
O	-2.800681	-0.595297	0.024669
H	-2.564885	-0.402606	-0.919368
H	-3.726050	-0.848641	0.022672

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	1.402529
B1	O5	1.505550
B1	F4	1.410807
B1	F2	1.363540
O5	H7	1.036434
O5	H6	1.026368
H8	O16	0.974119
H9	O18	0.973855
O10	H14	0.999447
O10	H11	0.959249
O12	H13	0.992431
O12	H15	0.959438
O16	H17	0.959018
O18	H19	0.961510
O20	H22	0.960482
O20	H21	0.975056
O23	H25	0.973783
O23	H24	0.967778
O26	H28	0.959424
O26	H27	0.991935

Total SCF energy

	Value	Units
Total Energy	-934.26836402	Eh
Nuclear Repulsion	953.42877169	Eh
Electronic Energy	-1887.69713571	Eh
One Electron Energy	-3195.10010546	Eh
Two Electron Energy	1307.40296975	Eh
Potential Energy	-1862.90271896	Eh
Kinetic Energy	928.63435494	Eh
Virial Ratio	2.00606698

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.44212	13.93136	-0.51076
y	-9.25846	8.49824	-0.76022
z	3.84634	-4.53833	-0.69199
μ [Debye]			2.91771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26836402	Eh
Dispersion correction	-0.01157063	Eh
Final Single Point Energy	-934.18066111	Eh
Nuclear Repulsion	953.42877169	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF78_orca
B	1.381653	0.808880	-0.279820
F	2.140218	1.915088	-0.525400
F	0.041703	1.045898	-0.617931
F	1.839771	-0.313358	-1.001464
O	1.483406	0.440667	1.176956
H	0.932622	1.011949	1.827369
H	1.353223	-0.559770	1.411053
H	0.791511	-1.349961	-1.911619
H	-1.320934	-0.814640	-2.587923
O	1.103388	-1.957919	1.754376
H	1.843583	-2.531690	1.546379
O	0.007107	1.751096	2.744612
H	-0.872498	1.799479	2.287436
H	0.317662	-2.294765	1.236819
H	0.270843	2.653001	2.938106
O	0.126270	-1.935958	-2.316121
H	0.565544	-2.401370	-3.030170
O	-1.997704	-0.123665	-2.472643
H	-1.482703	0.683537	-2.386924
O	-2.181780	1.868656	1.249547
H	-2.437443	0.971463	0.961869
H	-1.767551	2.243384	0.467067
O	-0.920212	-2.707862	0.279705
H	-0.618023	-2.679886	-0.639408
H	-1.616988	-2.029290	0.328989
O	-2.799438	-0.595033	0.023980
H	-2.562244	-0.398754	-0.919367
H	-3.725383	-0.846935	0.020162

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	1.402128
B1	O5	1.506031
B1	F4	1.410695
B1	F2	1.363608
O5	H7	1.035675
O5	H6	1.026042
H8	O16	0.974454
H9	O18	0.974040
O10	H14	0.999348
O10	H11	0.959356
O12	H13	0.992500
O12	H15	0.959390
O16	H17	0.958872
O18	H19	0.961327
O20	H22	0.961396
O20	H21	0.976257
O23	H25	0.973851
O23	H24	0.967920
O26	H28	0.959606
O26	H27	0.992315

Total SCF energy

	Value	Units
Total Energy	-934.26839382	Eh
Nuclear Repulsion	953.53128684	Eh
Electronic Energy	-1887.79968067	Eh
One Electron Energy	-3195.31054984	Eh
Two Electron Energy	1307.51086918	Eh
Potential Energy	-1862.90042182	Eh
Kinetic Energy	928.63202799	Eh
Virial Ratio	2.00606954

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.43198	13.91754	-0.51444
y	-9.26835	8.51542	-0.75293
z	3.86204	-4.55669	-0.69465
μ [Debye]			2.91377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26839382	Eh
Dispersion correction	-0.01157318	Eh
Final Single Point Energy	-934.18065955	Eh
Nuclear Repulsion	953.53128684	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF78_orca
B	1.380201	0.811272	-0.282554
F	2.139141	1.917146	-0.528650
F	0.040319	1.049556	-0.618064
F	1.836219	-0.311083	-1.005209
O	1.484378	0.442155	1.174277
H	0.933891	1.012018	1.826055
H	1.354022	-0.558088	1.408091
H	0.791750	-1.355724	-1.909189
H	-1.317743	-0.816218	-2.589433
O	1.103408	-1.955775	1.753491
H	1.843079	-2.530115	1.545316
O	0.007696	1.746939	2.745696
H	-0.872355	1.794785	2.289140
H	0.317375	-2.293006	1.236890
H	0.270192	2.648368	2.942944
O	0.125317	-1.939017	-2.315762
H	0.565618	-2.405052	-3.028896
O	-1.992871	-0.123904	-2.472417
H	-1.476569	0.682289	-2.385179
O	-2.181498	1.867003	1.252505
H	-2.439382	0.971614	0.960665
H	-1.773658	2.247933	0.469953
O	-0.922457	-2.707050	0.281767
H	-0.619290	-2.680978	-0.637018
H	-1.618511	-2.027621	0.329711
O	-2.798144	-0.593025	0.023116
H	-2.560088	-0.398245	-0.920408
H	-3.724442	-0.843947	0.018795

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	1.401653
B1	O5	1.506472
B1	F4	1.410625
B1	F2	1.363639
O5	H7	1.035446
O5	H6	1.025960
H8	O16	0.974508
H9	O18	0.974058
O10	H14	0.999224
O10	H11	0.959331
O12	H13	0.992584
O12	H15	0.959367
O16	H17	0.958965
O18	H19	0.961314
O20	H22	0.961160
O20	H21	0.976420
O23	H25	0.973865
O23	H24	0.967861
O26	H28	0.959692
O26	H27	0.992395

Total SCF energy

	Value	Units
Total Energy	-934.26841118	Eh
Nuclear Repulsion	953.62859600	Eh
Electronic Energy	-1887.89700718	Eh
One Electron Energy	-3195.51239321	Eh
Two Electron Energy	1307.61538603	Eh
Potential Energy	-1862.90226893	Eh
Kinetic Energy	928.63385774	Eh
Virial Ratio	2.00606757

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.41997	13.90227	-0.51770
y	-9.29183	8.53631	-0.75553
z	3.88450	-4.57730	-0.69280
μ [Debye]			2.91899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26841118	Eh
Dispersion correction	-0.01157432	Eh
Final Single Point Energy	-934.18065305	Eh
Nuclear Repulsion	953.628596	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF78_orca
B	1.379377	0.813657	-0.285463
F	2.139248	1.918795	-0.531929
F	0.039643	1.053625	-0.618851
F	1.833286	-0.308939	-1.009248
O	1.485105	0.443659	1.171318
H	0.934280	1.012323	1.824117
H	1.355062	-0.556684	1.405259
H	0.789993	-1.356876	-1.909083
H	-1.314599	-0.818133	-2.589645
O	1.104043	-1.954533	1.752544
H	1.842886	-2.529535	1.543464
O	0.007110	1.743321	2.746238
H	-0.872941	1.792768	2.289733
H	0.316819	-2.291758	1.237910
H	0.269539	2.643775	2.947869
O	0.125443	-1.943781	-2.313491
H	0.566488	-2.408144	-3.027385
O	-1.988481	-0.124624	-2.472729
H	-1.470590	0.680386	-2.382779
O	-2.183758	1.866115	1.255253
H	-2.438912	0.970703	0.962027
H	-1.777421	2.249762	0.474192
O	-0.924621	-2.706726	0.284087
H	-0.621777	-2.682626	-0.634689
H	-1.619599	-2.026104	0.331285
O	-2.797956	-0.590675	0.021630
H	-2.557739	-0.396544	-0.921464
H	-3.724339	-0.840985	0.015468

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	1.401292
B1	O5	1.506747
B1	F4	1.410716
B1	F2	1.363627
O5	H7	1.035532
O5	H6	1.026125
H8	O16	0.974490
H9	O18	0.974033
O10	H14	0.999145
O10	H11	0.959287
O12	H13	0.992639
O12	H15	0.959344
O16	H17	0.959061
O18	H19	0.961428
O20	H22	0.960391
O20	H21	0.976139
O23	H25	0.973893
O23	H24	0.967701
O26	H28	0.959624
O26	H27	0.992380

Total SCF energy

	Value	Units
Total Energy	-934.26841760	Eh
Nuclear Repulsion	953.60382779	Eh
Electronic Energy	-1887.87224539	Eh
One Electron Energy	-3195.45505743	Eh
Two Electron Energy	1307.58281204	Eh
Potential Energy	-1862.90398967	Eh
Kinetic Energy	928.63557206	Eh
Virial Ratio	2.00606572

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.41000	13.89555	-0.51445
y	-9.31159	8.55741	-0.75418
z	3.91028	-4.59921	-0.68893
μ [Debye]			2.90707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2684176	Eh
Dispersion correction	-0.01157435	Eh
Final Single Point Energy	-934.18064957	Eh
Nuclear Repulsion	953.60382779	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF78_orca
B	1.378896	0.818017	-0.289685
F	2.140288	1.921867	-0.536794
F	0.039063	1.060617	-0.619940
F	1.829708	-0.304704	-1.015602
O	1.486720	0.446342	1.166708
H	0.935004	1.012876	1.820909
H	1.357290	-0.554197	1.400252
H	0.789621	-1.360902	-1.907709
H	-1.312393	-0.822179	-2.588495
O	1.105287	-1.952343	1.750063
H	1.842526	-2.529196	1.540451
O	0.006967	1.737666	2.747126
H	-0.873557	1.788408	2.291697
H	0.315825	-2.289712	1.239106
H	0.267480	2.637167	2.955253
O	0.126023	-1.949854	-2.310489
H	0.567173	-2.414666	-3.024093
O	-1.982576	-0.124664	-2.473798
H	-1.459829	0.676941	-2.379906
O	-2.186795	1.863952	1.261614
H	-2.438991	0.969947	0.962267
H	-1.785834	2.256238	0.481906
O	-0.927850	-2.706090	0.287871
H	-0.626677	-2.686097	-0.631500
H	-1.622327	-2.024911	0.333285
O	-2.797161	-0.587456	0.018613
H	-2.554394	-0.394770	-0.924162
H	-3.723908	-0.836082	0.010698

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	1.401098
B1	O5	1.506934
B1	F4	1.410918
B1	F2	1.363549
O5	H7	1.035555
O5	H6	1.026319
H8	O16	0.974402
H9	O18	0.974078
O10	H14	0.999072
O10	H11	0.959280
O12	H13	0.992629
O12	H15	0.959315
O16	H17	0.959111
O18	H19	0.961588
O20	H22	0.960522
O20	H21	0.975939
O23	H25	0.973841
O23	H24	0.967651
O26	H28	0.959551
O26	H27	0.992415

Total SCF energy

	Value	Units
Total Energy	-934.26839662	Eh
Nuclear Repulsion	953.48787958	Eh
Electronic Energy	-1887.75627620	Eh
One Electron Energy	-3195.22364507	Eh
Two Electron Energy	1307.46736887	Eh
Potential Energy	-1862.90387723	Eh
Kinetic Energy	928.63548061	Eh
Virial Ratio	2.00606580

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.40656	13.88917	-0.51738
y	-9.35299	8.59499	-0.75800
z	3.94979	-4.63103	-0.68123
μ [Debye]			2.90514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26839662	Eh
Dispersion correction	-0.011571	Eh
Final Single Point Energy	-934.18064627	Eh
Nuclear Repulsion	953.48787958	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF78_orca
B	1.378580	0.819907	-0.290956
F	2.140886	1.923235	-0.537079
F	0.038808	1.064213	-0.620633
F	1.828279	-0.302386	-1.018471
O	1.486214	0.446440	1.164846
H	0.934540	1.012099	1.819737
H	1.357885	-0.554266	1.397974
H	0.789626	-1.362466	-1.905978
H	-1.311052	-0.822026	-2.589537
O	1.106786	-1.952389	1.748834
H	1.844056	-2.529258	1.539403
O	0.007253	1.736158	2.747078
H	-0.873802	1.786687	2.292791
H	0.317204	-2.290458	1.238783
H	0.267329	2.635573	2.955484
O	0.126161	-1.952086	-2.308146
H	0.566825	-2.416823	-3.022005
O	-1.980078	-0.123712	-2.473802
H	-1.455583	0.676537	-2.378170
O	-2.187940	1.864679	1.263261
H	-2.440698	0.971188	0.963150
H	-1.787063	2.257206	0.483695
O	-0.928890	-2.707000	0.289843
H	-0.627424	-2.687299	-0.629450
H	-1.623001	-2.025573	0.334770
O	-2.798812	-0.587093	0.017321
H	-2.554697	-0.394110	-0.924952
H	-3.725808	-0.834772	0.007833

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	1.401200
B1	O5	1.506792
B1	F4	1.411045
B1	F2	1.363459
O5	H7	1.035485
O5	H6	1.026254
H8	O16	0.974462
H9	O18	0.973978
O10	H14	0.998941
O10	H11	0.959274
O12	H13	0.992566
O12	H15	0.959177
O16	H17	0.959041
O18	H19	0.961581
O20	H22	0.960470
O20	H21	0.975848
O23	H25	0.973731
O23	H24	0.967662
O26	H28	0.959561
O26	H27	0.992327

Total SCF energy

	Value	Units
Total Energy	-934.26837158	Eh
Nuclear Repulsion	953.37764799	Eh
Electronic Energy	-1887.64601957	Eh
One Electron Energy	-3194.99958683	Eh
Two Electron Energy	1307.35356726	Eh
Potential Energy	-1862.90447134	Eh
Kinetic Energy	928.63609976	Eh
Virial Ratio	2.00606510

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.40289	13.88847	-0.51442
y	-9.37350	8.61304	-0.76046
z	3.96090	-4.63953	-0.67863
μ [Debye]			2.90196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26837158	Eh
Dispersion correction	-0.01156787	Eh
Final Single Point Energy	-934.18064892	Eh
Nuclear Repulsion	953.37764799	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF78_orca
B	1.378580	0.819907	-0.290956
F	2.140886	1.923235	-0.537079
F	0.038808	1.064213	-0.620633
F	1.828279	-0.302386	-1.018471
O	1.486214	0.446440	1.164846
H	0.934540	1.012099	1.819737
H	1.357885	-0.554266	1.397974
H	0.789626	-1.362466	-1.905978
H	-1.311052	-0.822026	-2.589537
O	1.106786	-1.952389	1.748834
H	1.844056	-2.529258	1.539403
O	0.007253	1.736158	2.747078
H	-0.873802	1.786687	2.292791
H	0.317204	-2.290458	1.238783
H	0.267329	2.635573	2.955484
O	0.126161	-1.952086	-2.308146
H	0.566825	-2.416823	-3.022005
O	-1.980078	-0.123712	-2.473802
H	-1.455583	0.676537	-2.378170
O	-2.187940	1.864679	1.263261
H	-2.440698	0.971188	0.963150
H	-1.787063	2.257206	0.483695
O	-0.928890	-2.707000	0.289843
H	-0.627424	-2.687299	-0.629450
H	-1.623001	-2.025573	0.334770
O	-2.798812	-0.587093	0.017321
H	-2.554697	-0.394110	-0.924952
H	-3.725808	-0.834772	0.007833

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	1.401200
B1	O5	1.506792
B1	F4	1.411045
B1	F2	1.363459
O5	H7	1.035485
O5	H6	1.026254
H8	O16	0.974462
H9	O18	0.973978
O10	H14	0.998941
O10	H11	0.959274
O12	H13	0.992566
O12	H15	0.959177
O16	H17	0.959041
O18	H19	0.961581
O20	H22	0.960470
O20	H21	0.975848
O23	H25	0.973731
O23	H24	0.967662
O26	H28	0.959561
O26	H27	0.992327

Total SCF energy

	Value	Units
Total Energy	-934.26837624	Eh
Nuclear Repulsion	953.37764799	Eh
Electronic Energy	-1887.64602423	Eh
One Electron Energy	-3194.99984164	Eh
Two Electron Energy	1307.35381741	Eh
Potential Energy	-1862.90476853	Eh
Kinetic Energy	928.63639228	Eh
Virial Ratio	2.00606479

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.40289	13.88848	-0.51441
y	-9.37350	8.61307	-0.76043
z	3.96090	-4.63952	-0.67862
μ [Debye]			2.90188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26837624	Eh
Dispersion correction	-0.01156787	Eh
Final Single Point Energy	-934.18065358	Eh
Nuclear Repulsion	953.37764799	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF78_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495811
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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 )
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