/9H2O/9Agua-BF3/gas CONF162

Title:	/9H2O/9Agua-BF3/gas CONF162_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498041
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 )

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF162_orca
B	1.142340	-0.836201	0.886948
F	0.226260	-0.906282	1.934795
F	2.432754	-0.713519	1.331895
F	1.009105	-1.977250	0.070601
O	0.808829	0.395434	0.090090
H	-0.193026	0.684506	0.002803
H	1.360989	0.553115	-0.774647
H	-2.513490	-1.638717	0.450937
H	0.424773	0.659989	-4.645878
H	-0.588989	-2.391468	-0.629113
O	2.129010	0.732601	-1.998605
H	1.566510	0.481844	-2.787948
O	-1.561700	1.123800	-0.064084
H	-1.584037	1.942631	0.497385
H	2.882903	0.135493	-1.995106
H	-2.103568	0.438529	0.403891
O	0.538427	0.040317	-3.923605
H	-0.353818	-0.064892	-3.503534
O	-2.743020	-0.968818	1.115047
H	-2.134651	-1.134679	1.840885
O	-1.505795	-2.485057	-0.938941
H	-1.617125	-3.404771	-1.188169
O	-1.298368	3.101605	1.659211
H	-1.112995	4.006295	1.403410
H	-0.517608	2.788742	2.162693
O	-1.777730	-0.199857	-2.672434
H	-1.788868	-1.051954	-2.210211
H	-1.856883	0.460977	-1.970801
O	0.889586	2.008369	2.912177
H	0.623508	1.113759	3.146482
H	1.586387	1.870654	2.263725

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	O5	1.504373
B1	F3	1.370473
B1	F2	1.393591
B1	F4	1.409314
O5	H6	1.046372
O5	H7	1.038034
H8	O19	0.970820
H9	O17	0.958430
H10	O21	0.972258
O11	H12	1.001173
O11	H15	0.961720
O13	H14	0.993091
O13	H16	0.991069
O17	H18	0.991781
O19	H20	0.961490
O21	H22	0.959366
O23	H24	0.958260
O23	H25	0.980287
O26	H28	0.967086
O26	H27	0.969455
O29	H31	0.961762
O29	H30	0.962301

Total SCF energy

	Value	Units
Total Energy	-1010.55046963	Eh
Nuclear Repulsion	1085.97773807	Eh
Electronic Energy	-2096.52820770	Eh
One Electron Energy	-3564.67591587	Eh
Two Electron Energy	1468.14770817	Eh
Potential Energy	-2015.00183541	Eh
Kinetic Energy	1004.45136578	Eh
Virial Ratio	2.00607207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.86057	11.83169	-0.02888
y	9.83206	-9.67371	0.15835
z	-11.13655	10.07192	-1.06463
μ [Debye]			2.73682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55046963	Eh
Dispersion correction	-0.01318265	Eh
Final Single Point Energy	-1010.45773264	Eh
Nuclear Repulsion	1085.97773807	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF162_orca
B	1.141353	-0.837007	0.887530
F	0.226177	-0.905334	1.936510
F	2.432241	-0.715027	1.331283
F	1.006409	-1.978067	0.071487
O	0.808609	0.394594	0.090550
H	-0.193029	0.683143	0.002445
H	1.360592	0.551256	-0.774254
H	-2.512204	-1.639666	0.451313
H	0.424155	0.662280	-4.644676
H	-0.588395	-2.392058	-0.629142
O	2.128779	0.732155	-1.998203
H	1.566176	0.482031	-2.787449
O	-1.561988	1.122714	-0.064878
H	-1.584747	1.941344	0.496534
H	2.882522	0.136563	-1.996015
H	-2.103956	0.437287	0.402731
O	0.538814	0.040863	-3.924049
H	-0.353086	-0.065363	-3.503980
O	-2.742781	-0.969926	1.115281
H	-2.134362	-1.135181	1.840969
O	-1.504867	-2.485063	-0.940600
H	-1.617313	-3.404931	-1.187762
O	-1.297168	3.101387	1.658050
H	-1.109934	4.005605	1.402739
H	-0.518714	2.788045	2.164727
O	-1.777915	-0.198871	-2.674002
H	-1.790356	-1.051118	-2.212192
H	-1.857505	0.461392	-1.971799
O	0.890820	2.011705	2.913164
H	0.626356	1.117846	3.150690
H	1.585029	1.872598	2.262898

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	O5	1.504240
B1	F3	1.370470
B1	F2	1.393763
B1	F4	1.409310
O5	H6	1.046089
O5	H7	1.037841
H8	O19	0.970861
H9	O17	0.958441
H10	O21	0.972408
O11	H12	1.000996
O11	H15	0.960658
O13	H14	0.992903
O13	H16	0.991059
O17	H18	0.991578
O19	H20	0.961304
O21	H22	0.959109
O23	H24	0.958045
O23	H25	0.980253
O26	H28	0.967146
O26	H27	0.969406
O29	H31	0.961313
O29	H30	0.961948

Total SCF energy

	Value	Units
Total Energy	-1010.55045703	Eh
Nuclear Repulsion	1085.91081422	Eh
Electronic Energy	-2096.46127125	Eh
One Electron Energy	-3564.53742710	Eh
Two Electron Energy	1468.07615585	Eh
Potential Energy	-2015.00837632	Eh
Kinetic Energy	1004.45791929	Eh
Virial Ratio	2.00606550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.85425	11.82539	-0.02886
y	9.83581	-9.67843	0.15739
z	-11.13729	10.07828	-1.05900
μ [Debye]			2.72232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55045703	Eh
Dispersion correction	-0.01317993	Eh
Final Single Point Energy	-1010.45775183	Eh
Nuclear Repulsion	1085.91081422	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF162_orca
B	1.137509	-0.839300	0.889883
F	0.224568	-0.901983	1.941462
F	2.429741	-0.720717	1.330390
F	0.996715	-1.981211	0.075870
O	0.807512	0.392281	0.092105
H	-0.193380	0.679697	0.000893
H	1.359812	0.546475	-0.772308
H	-2.509210	-1.643081	0.452085
H	0.423779	0.670038	-4.641728
H	-0.586469	-2.391742	-0.632700
O	2.127590	0.730636	-1.997128
H	1.565396	0.481565	-2.786511
O	-1.564003	1.118791	-0.067019
H	-1.584894	1.937986	0.492781
H	2.883237	0.139734	-1.998347
H	-2.104648	0.434179	0.403097
O	0.539159	0.043196	-3.925829
H	-0.352517	-0.063058	-3.506157
O	-2.742046	-0.974146	1.116160
H	-2.132624	-1.137625	1.841146
O	-1.503481	-2.485945	-0.943323
H	-1.617024	-3.406285	-1.186793
O	-1.294292	3.100225	1.656459
H	-1.105077	4.003292	1.399589
H	-0.516393	2.787524	2.164064
O	-1.779803	-0.196813	-2.678746
H	-1.792524	-1.049667	-2.218349
H	-1.858980	0.461652	-1.974636
O	0.894935	2.021433	2.917520
H	0.635908	1.129321	3.165611
H	1.581216	1.878745	2.260356

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	O5	1.504041
B1	F3	1.370391
B1	F2	1.393990
B1	F4	1.409397
O5	H6	1.045329
O5	H7	1.037314
H8	O19	0.970918
H9	O17	0.958517
H10	O21	0.972765
O11	H12	1.000612
O11	H15	0.959254
O13	H14	0.992418
O13	H16	0.990959
O17	H18	0.991212
O19	H20	0.961106
O21	H22	0.958747
O23	H24	0.957765
O23	H25	0.980088
O26	H28	0.967272
O26	H27	0.969271
O29	H31	0.960836
O29	H30	0.961513

Total SCF energy

	Value	Units
Total Energy	-1010.55040754	Eh
Nuclear Repulsion	1085.63134628	Eh
Electronic Energy	-2096.18175382	Eh
One Electron Energy	-3563.96233941	Eh
Two Electron Energy	1467.78058560	Eh
Potential Energy	-2015.01575227	Eh
Kinetic Energy	1004.46534473	Eh
Virial Ratio	2.00605801

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.81111	11.79873	-0.01238
y	9.85684	-9.69416	0.16269
z	-11.15806	10.10273	-1.05532
μ [Debye]			2.71428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55040754	Eh
Dispersion correction	-0.01317062	Eh
Final Single Point Energy	-1010.45777836	Eh
Nuclear Repulsion	1085.63134628	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF162_orca
B	1.136191	-0.839776	0.891006
F	0.223531	-0.900932	1.942656
F	2.428712	-0.722461	1.330645
F	0.993655	-1.982026	0.077648
O	0.807068	0.391905	0.092871
H	-0.193813	0.678592	0.000893
H	1.359615	0.546031	-0.771327
H	-2.508258	-1.644256	0.451911
H	0.423728	0.673449	-4.640967
H	-0.587281	-2.392164	-0.631364
O	2.127397	0.730292	-1.996438
H	1.565627	0.481730	-2.786317
O	-1.564861	1.117885	-0.067905
H	-1.586424	1.936221	0.492918
H	2.884454	0.140291	-1.998405
H	-2.105900	0.432569	0.400806
O	0.539353	0.045051	-3.926448
H	-0.352500	-0.062653	-3.507320
O	-2.740945	-0.975625	1.116375
H	-2.130959	-1.138944	1.841076
O	-1.503426	-2.486033	-0.944706
H	-1.617167	-3.406850	-1.186765
O	-1.293292	3.100003	1.655214
H	-1.102829	4.002897	1.398181
H	-0.516892	2.787268	2.165227
O	-1.780215	-0.196384	-2.679996
H	-1.793539	-1.049748	-2.220589
H	-1.860021	0.461231	-1.975177
O	0.897329	2.024824	2.916866
H	0.639169	1.133833	3.170686
H	1.582211	1.878987	2.258643

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	O5	1.504121
B1	F3	1.370276
B1	F2	1.393792
B1	F4	1.409469
O5	H6	1.045185
O5	H7	1.037257
H8	O19	0.970939
H9	O17	0.958536
H10	O21	0.972788
O11	H12	1.000639
O11	H15	0.959813
O13	H14	0.992301
O13	H16	0.990995
O17	H18	0.991297
O19	H20	0.961222
O21	H22	0.958871
O23	H24	0.957893
O23	H25	0.980160
O26	H28	0.967262
O26	H27	0.969259
O29	H31	0.961036
O29	H30	0.961736

Total SCF energy

	Value	Units
Total Energy	-1010.55041415	Eh
Nuclear Repulsion	1085.56879340	Eh
Electronic Energy	-2096.11920755	Eh
One Electron Energy	-3563.84382957	Eh
Two Electron Energy	1467.72462202	Eh
Potential Energy	-2015.01323757	Eh
Kinetic Energy	1004.46282342	Eh
Virial Ratio	2.00606054

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.79826	11.78837	-0.00989
y	9.85827	-9.69763	0.16063
z	-11.16216	10.11339	-1.04877
μ [Debye]			2.69696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55041415	Eh
Dispersion correction	-0.01316749	Eh
Final Single Point Energy	-1010.45778673	Eh
Nuclear Repulsion	1085.5687934	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF162_orca
B	1.133535	-0.839890	0.892925
F	0.220564	-0.899485	1.943595
F	2.426098	-0.723884	1.332046
F	0.989583	-1.982976	0.080668
O	0.805945	0.391827	0.093595
H	-0.194969	0.677944	0.000606
H	1.359373	0.546558	-0.770003
H	-2.507936	-1.646613	0.450903
H	0.424535	0.678917	-4.640191
H	-0.589508	-2.392076	-0.630134
O	2.127801	0.730187	-1.994933
H	1.566303	0.482929	-2.785673
O	-1.567022	1.116155	-0.068482
H	-1.587413	1.934700	0.492099
H	2.885811	0.139554	-1.997090
H	-2.106403	0.430786	0.402151
O	0.539569	0.049166	-3.926800
H	-0.352786	-0.060261	-3.508624
O	-2.739865	-0.978560	1.116206
H	-2.128113	-1.140995	1.839926
O	-1.504859	-2.486978	-0.945387
H	-1.616957	-3.408331	-1.187172
O	-1.292255	3.098873	1.654240
H	-1.102973	4.001869	1.395721
H	-0.514417	2.787612	2.163076
O	-1.780721	-0.197102	-2.681114
H	-1.793585	-1.050998	-2.222707
H	-1.861113	0.459893	-1.975850
O	0.902653	2.028874	2.915082
H	0.643275	1.139981	3.175818
H	1.585575	1.877553	2.255398

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	O5	1.504450
B1	F3	1.370038
B1	F2	1.393189
B1	F4	1.409656
O5	H6	1.045150
O5	H7	1.037317
H8	O19	0.970935
H9	O17	0.958512
H10	O21	0.972758
O11	H12	1.000843
O11	H15	0.960953
O13	H14	0.992312
O13	H16	0.991039
O17	H18	0.991536
O19	H20	0.961455
O21	H22	0.959123
O23	H24	0.958155
O23	H25	0.980219
O26	H28	0.967214
O26	H27	0.969248
O29	H31	0.961490
O29	H30	0.961972

Total SCF energy

	Value	Units
Total Energy	-1010.55044111	Eh
Nuclear Repulsion	1085.53177394	Eh
Electronic Energy	-2096.08221505	Eh
One Electron Energy	-3563.77355673	Eh
Two Electron Energy	1467.69134169	Eh
Potential Energy	-2015.00651600	Eh
Kinetic Energy	1004.45607489	Eh
Virial Ratio	2.00606733

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.76916	11.76681	-0.00235
y	9.86030	-9.69876	0.16154
z	-11.17598	10.12921	-1.04678
μ [Debye]			2.69220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55044111	Eh
Dispersion correction	-0.01316551	Eh
Final Single Point Energy	-1010.4577905	Eh
Nuclear Repulsion	1085.53177394	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF162_orca
B	1.133535	-0.839890	0.892925
F	0.220564	-0.899485	1.943595
F	2.426098	-0.723884	1.332046
F	0.989583	-1.982976	0.080668
O	0.805945	0.391827	0.093595
H	-0.194969	0.677944	0.000606
H	1.359373	0.546558	-0.770003
H	-2.507936	-1.646613	0.450903
H	0.424535	0.678917	-4.640191
H	-0.589508	-2.392076	-0.630134
O	2.127801	0.730187	-1.994933
H	1.566303	0.482929	-2.785673
O	-1.567022	1.116155	-0.068482
H	-1.587413	1.934700	0.492099
H	2.885811	0.139554	-1.997090
H	-2.106403	0.430786	0.402151
O	0.539569	0.049166	-3.926800
H	-0.352786	-0.060261	-3.508624
O	-2.739865	-0.978560	1.116206
H	-2.128113	-1.140995	1.839926
O	-1.504859	-2.486978	-0.945387
H	-1.616957	-3.408331	-1.187172
O	-1.292255	3.098873	1.654240
H	-1.102973	4.001869	1.395721
H	-0.514417	2.787612	2.163076
O	-1.780721	-0.197102	-2.681114
H	-1.793585	-1.050998	-2.222707
H	-1.861113	0.459893	-1.975850
O	0.902653	2.028874	2.915082
H	0.643275	1.139981	3.175818
H	1.585575	1.877553	2.255398

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	O5	1.504450
B1	F3	1.370038
B1	F2	1.393189
B1	F4	1.409656
O5	H6	1.045150
O5	H7	1.037317
H8	O19	0.970935
H9	O17	0.958512
H10	O21	0.972758
O11	H12	1.000843
O11	H15	0.960953
O13	H14	0.992312
O13	H16	0.991039
O17	H18	0.991536
O19	H20	0.961455
O21	H22	0.959123
O23	H24	0.958155
O23	H25	0.980219
O26	H28	0.967214
O26	H27	0.969248
O29	H31	0.961490
O29	H30	0.961972

Total SCF energy

	Value	Units
Total Energy	-1010.55046156	Eh
Nuclear Repulsion	1085.53177394	Eh
Electronic Energy	-2096.08223550	Eh
One Electron Energy	-3563.77472897	Eh
Two Electron Energy	1467.69249347	Eh
Potential Energy	-2015.00780996	Eh
Kinetic Energy	1004.45734840	Eh
Virial Ratio	2.00606607

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.76916	11.76681	-0.00235
y	9.86030	-9.69888	0.16143
z	-11.17598	10.12921	-1.04678
μ [Debye]			2.69216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55046156	Eh
Dispersion correction	-0.01316551	Eh
Final Single Point Energy	-1010.45781096	Eh
Nuclear Repulsion	1085.53177394	Eh

Report data

This HTML file

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