/8H2O/8h2O-BF3/gas CONF104

Title:	/8H2O/8h2O-BF3/gas CONF104_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495719
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 )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF104_orca
B	0.698581	-1.277975	-0.401149
F	1.771170	-0.661682	-1.036952
F	-0.484633	-0.927263	-1.122435
F	0.809958	-2.638530	-0.351001
O	0.612256	-0.753032	0.997414
H	0.016314	-1.312479	1.606766
H	0.382461	0.281289	1.162852
H	-2.141695	1.640672	-0.668823
H	-1.214851	1.581359	-2.942720
O	0.014996	1.584261	1.412708
H	0.498713	2.203681	0.794309
O	-1.076510	-2.054867	2.387438
H	-0.956510	-3.004741	2.314897
H	-0.929690	1.679279	1.205127
H	-1.884810	-1.833658	1.866171
O	-2.565662	1.540439	0.207905
H	-3.216567	2.240080	0.286923
O	-0.965312	1.563860	-2.016731
H	-0.659635	0.657494	-1.836140
O	-2.998938	-1.293344	0.660980
H	-2.976483	-0.324770	0.604460
H	-2.587341	-1.582978	-0.157874
O	3.543010	1.504670	-0.417594
H	3.141396	0.657713	-0.647998
H	3.871465	1.393225	0.476766
O	1.255967	3.014893	-0.387781
H	2.137284	2.592021	-0.457523
H	0.775165	2.761234	-1.182925

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	1.496327
B1	F4	1.366027
B1	F2	1.390867
B1	F3	1.429422
O5	H7	1.072378
O5	H6	1.019528
H8	O16	0.979003
H9	O18	0.959183
O10	H11	1.000040
O10	H14	0.971880
O12	H13	0.960168
O12	H15	0.986915
O16	H17	0.958863
O18	H19	0.973422
O20	H22	0.961157
O20	H21	0.970481
O23	H24	0.965254
O23	H25	0.959261
O26	H27	0.980002
O26	H28	0.963207

Total SCF energy

	Value	Units
Total Energy	-934.26442204	Eh
Nuclear Repulsion	951.88475403	Eh
Electronic Energy	-1886.14917607	Eh
One Electron Energy	-3191.70586367	Eh
Two Electron Energy	1305.55668760	Eh
Potential Energy	-1862.89794353	Eh
Kinetic Energy	928.63352149	Eh
Virial Ratio	2.00606364

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.25949	6.80595	-1.45355
y	14.14129	-13.43782	0.70347
z	5.16880	-5.82965	-0.66085
μ [Debye]			4.43497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26442204	Eh
Dispersion correction	-0.01179954	Eh
Final Single Point Energy	-934.17769464	Eh
Nuclear Repulsion	951.88475403	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF104_orca
B	0.698522	-1.278168	-0.400995
F	1.771304	-0.662122	-1.036682
F	-0.484434	-0.926905	-1.122510
F	0.809461	-2.638728	-0.350899
O	0.611951	-0.753094	0.997337
H	0.016222	-1.312578	1.606870
H	0.382334	0.281248	1.162428
H	-2.141691	1.640230	-0.668484
H	-1.215313	1.581180	-2.943046
O	0.015599	1.584381	1.412943
H	0.499297	2.203545	0.794388
O	-1.076284	-2.055047	2.387501
H	-0.956258	-3.004853	2.314576
H	-0.929061	1.679337	1.205227
H	-1.884727	-1.833752	1.866506
O	-2.565474	1.540688	0.208399
H	-3.216536	2.240200	0.286924
O	-0.965397	1.564312	-2.017175
H	-0.659791	0.657992	-1.836110
O	-2.998571	-1.293471	0.660806
H	-2.976506	-0.324894	0.604344
H	-2.586690	-1.582753	-0.158052
O	3.542460	1.504429	-0.417014
H	3.141373	0.657368	-0.647814
H	3.869851	1.393028	0.477666
O	1.255783	3.015198	-0.388488
H	2.137406	2.592968	-0.457968
H	0.775271	2.761116	-1.183613

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	1.496172
B1	F4	1.365994
B1	F2	1.390853
B1	F3	1.429460
O5	H7	1.072307
O5	H6	1.019532
H8	O16	0.978992
H9	O18	0.959156
O10	H11	0.999969
O10	H14	0.971877
O12	H13	0.960133
O12	H15	0.986908
O16	H17	0.958835
O18	H19	0.973445
O20	H22	0.961176
O20	H21	0.970472
O23	H24	0.965221
O23	H25	0.959191
O26	H27	0.979982
O26	H28	0.963158

Total SCF energy

	Value	Units
Total Energy	-934.26443470	Eh
Nuclear Repulsion	951.88468333	Eh
Electronic Energy	-1886.14911803	Eh
One Electron Energy	-3191.70440788	Eh
Two Electron Energy	1305.55528985	Eh
Potential Energy	-1862.89884715	Eh
Kinetic Energy	928.63441244	Eh
Virial Ratio	2.00606269

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.25934	6.80505	-1.45429
y	14.14162	-13.43945	0.70217
z	5.16766	-5.82823	-0.66057
μ [Debye]			4.43495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2644347	Eh
Dispersion correction	-0.01179963	Eh
Final Single Point Energy	-934.17770966	Eh
Nuclear Repulsion	951.88468333	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF104_orca
B	0.698267	-1.278313	-0.400886
F	1.771099	-0.662435	-1.036623
F	-0.484622	-0.926842	-1.122501
F	0.809023	-2.638867	-0.350752
O	0.611704	-0.753218	0.997323
H	0.016197	-1.312776	1.607050
H	0.382612	0.281177	1.162516
H	-2.141349	1.641319	-0.668170
H	-1.215342	1.581372	-2.943517
O	0.016026	1.584549	1.412744
H	0.499335	2.203759	0.794033
O	-1.076076	-2.055201	2.387618
H	-0.955809	-3.004976	2.314808
H	-0.928710	1.679377	1.205309
H	-1.884443	-1.834240	1.866396
O	-2.565580	1.540394	0.208291
H	-3.216184	2.240215	0.287812
O	-0.965648	1.564258	-2.017594
H	-0.659970	0.657924	-1.836749
O	-2.998294	-1.293675	0.660579
H	-2.975999	-0.325103	0.604326
H	-2.586210	-1.582782	-0.158256
O	3.542080	1.504021	-0.416274
H	3.140592	0.657097	-0.646804
H	3.869046	1.392748	0.478556
O	1.255989	3.015782	-0.389104
H	2.137228	2.592888	-0.458836
H	0.775142	2.762396	-1.184234

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	1.496064
B1	F4	1.365975
B1	F2	1.390840
B1	F3	1.429506
O5	H7	1.072262
O5	H6	1.019559
H8	O16	0.978949
H9	O18	0.959152
O10	H11	0.999906
O10	H14	0.971878
O12	H13	0.960124
O12	H15	0.986891
O16	H17	0.958832
O18	H19	0.973440
O20	H22	0.961190
O20	H21	0.970460
O23	H24	0.965203
O23	H25	0.959171
O26	H27	0.979941
O26	H28	0.963146

Total SCF energy

	Value	Units
Total Energy	-934.26441446	Eh
Nuclear Repulsion	951.88016123	Eh
Electronic Energy	-1886.14457568	Eh
One Electron Energy	-3191.69488322	Eh
Two Electron Energy	1305.55030754	Eh
Potential Energy	-1862.89890912	Eh
Kinetic Energy	928.63449466	Eh
Virial Ratio	2.00606258

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.25664	6.80301	-1.45363
y	14.14390	-13.44055	0.70335
z	5.16806	-5.82663	-0.65857
μ [Debye]			4.43284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26441446	Eh
Dispersion correction	-0.0117993	Eh
Final Single Point Energy	-934.17769494	Eh
Nuclear Repulsion	951.88016123	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF104_orca
B	0.697943	-1.278318	-0.400971
F	1.770791	-0.662545	-1.036790
F	-0.485032	-0.926984	-1.122567
F	0.808705	-2.638879	-0.350743
O	0.611646	-0.753317	0.997297
H	0.016202	-1.312914	1.607133
H	0.383047	0.281098	1.162803
H	-2.142074	1.640585	-0.668559
H	-1.215518	1.581683	-2.943562
O	0.016417	1.584753	1.412427
H	0.499400	2.204153	0.793690
O	-1.075806	-2.055489	2.387702
H	-0.955652	-3.005291	2.314700
H	-0.928400	1.679775	1.205512
H	-1.884068	-1.834322	1.866412
O	-2.564834	1.540952	0.208736
H	-3.216157	2.240186	0.287768
O	-0.965708	1.564256	-2.017648
H	-0.659910	0.657913	-1.837183
O	-2.997873	-1.293584	0.660616
H	-2.975561	-0.325025	0.604169
H	-2.586042	-1.582878	-0.158275
O	3.541634	1.503861	-0.415525
H	3.139884	0.657058	-0.646165
H	3.868874	1.392277	0.479222
O	1.255933	3.016316	-0.389635
H	2.137016	2.593011	-0.458736
H	0.775247	2.762518	-1.184767

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	1.365986
B1	F2	1.390843
B1	O5	1.496070
B1	F3	1.429534
O5	H6	1.019609
O5	H7	1.072224
H8	O16	0.978928
H9	O18	0.959180
O10	H11	0.999882
O10	H14	0.971865
O12	H13	0.960151
O12	H15	0.986887
O16	H17	0.958851
O18	H19	0.973415
O20	H22	0.961186
O20	H21	0.970459
O23	H25	0.959223
O23	H24	0.965232
O26	H27	0.979933
O26	H28	0.963176

Total SCF energy

	Value	Units
Total Energy	-934.26441725	Eh
Nuclear Repulsion	951.88882879	Eh
Electronic Energy	-1886.15324605	Eh
One Electron Energy	-3191.71386658	Eh
Two Electron Energy	1305.56062054	Eh
Potential Energy	-1862.89847230	Eh
Kinetic Energy	928.63405505	Eh
Virial Ratio	2.00606306

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.25507	6.79958	-1.45549
y	14.14320	-13.44178	0.70142
z	5.16822	-5.82718	-0.65897
μ [Debye]			4.43518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26441725	Eh
Dispersion correction	-0.01179942	Eh
Final Single Point Energy	-934.17769682	Eh
Nuclear Repulsion	951.88882879	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF104_orca
B	0.697943	-1.278318	-0.400971
F	1.770791	-0.662545	-1.036790
F	-0.485032	-0.926984	-1.122567
F	0.808705	-2.638879	-0.350743
O	0.611646	-0.753317	0.997297
H	0.016202	-1.312914	1.607133
H	0.383047	0.281098	1.162803
H	-2.142074	1.640585	-0.668559
H	-1.215518	1.581683	-2.943562
O	0.016417	1.584753	1.412427
H	0.499400	2.204153	0.793690
O	-1.075806	-2.055489	2.387702
H	-0.955652	-3.005291	2.314700
H	-0.928400	1.679775	1.205512
H	-1.884068	-1.834322	1.866412
O	-2.564834	1.540952	0.208736
H	-3.216157	2.240186	0.287768
O	-0.965708	1.564256	-2.017648
H	-0.659910	0.657913	-1.837183
O	-2.997873	-1.293584	0.660616
H	-2.975561	-0.325025	0.604169
H	-2.586042	-1.582878	-0.158275
O	3.541634	1.503861	-0.415525
H	3.139884	0.657058	-0.646165
H	3.868874	1.392277	0.479222
O	1.255933	3.016316	-0.389635
H	2.137016	2.593011	-0.458736
H	0.775247	2.762518	-1.184767

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	1.365986
B1	F2	1.390843
B1	O5	1.496070
B1	F3	1.429534
O5	H6	1.019609
O5	H7	1.072224
H8	O16	0.978928
H9	O18	0.959180
O10	H11	0.999882
O10	H14	0.971865
O12	H13	0.960151
O12	H15	0.986887
O16	H17	0.958851
O18	H19	0.973415
O20	H22	0.961186
O20	H21	0.970459
O23	H25	0.959223
O23	H24	0.965232
O26	H27	0.979933
O26	H28	0.963176

Total SCF energy

	Value	Units
Total Energy	-934.26441608	Eh
Nuclear Repulsion	951.88882879	Eh
Electronic Energy	-1886.15324488	Eh
One Electron Energy	-3191.71378256	Eh
Two Electron Energy	1305.56053768	Eh
Potential Energy	-1862.89845989	Eh
Kinetic Energy	928.63404380	Eh
Virial Ratio	2.00606307

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.25507	6.79959	-1.45548
y	14.14320	-13.44177	0.70143
z	5.16822	-5.82711	-0.65890
μ [Debye]			4.43510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26441608	Eh
Dispersion correction	-0.01179942	Eh
Final Single Point Energy	-934.17769564	Eh
Nuclear Repulsion	951.88882879	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