/8H2O/8h2O-BF3/gas CONF49

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF49_orca
B	0.763568	-1.409043	-0.170236
F	0.574741	-0.391499	-1.126980
F	-0.381754	-2.216612	-0.135379
F	1.890694	-2.124324	-0.463314
O	0.917735	-0.793501	1.198489
H	0.049543	-0.475090	1.640160
H	1.556848	0.032009	1.226410
H	-0.648251	2.445340	0.000564
H	-2.045414	1.703014	-1.527855
O	2.249082	1.320781	1.164124
H	1.518368	1.954610	1.054917
O	-1.184258	0.252992	2.173094
H	-1.947146	-0.104325	1.694727
H	2.742714	1.294769	0.317784
H	-1.038208	1.162985	1.844910
O	-0.319682	2.562456	0.937683
H	-0.497282	3.471902	1.184384
O	-1.150576	2.105284	-1.487001
H	-0.559989	1.410673	-1.792174
O	-2.865275	-1.207162	0.342583
H	-3.424847	-1.923072	0.651276
H	-2.030846	-1.622811	0.059729
O	3.377813	0.736081	-1.269312
H	2.570123	0.388078	-1.660713
H	3.904479	-0.047191	-1.089415
O	-3.518641	0.783383	-1.497969
H	-3.392144	0.027879	-0.898300
H	-4.306704	1.237421	-1.196660

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	1.401836
B1	O5	1.508664
B1	F4	1.366724
B1	F2	1.409401
O5	H7	1.044371
O5	H6	1.024801
H8	O16	0.999933
H9	O18	0.981950
O10	H11	0.973452
O10	H14	0.980123
O12	H15	0.978326
O12	H13	0.968766
O16	H17	0.958903
O18	H19	0.961461
O20	H21	0.959656
O20	H22	0.974188
O23	H24	0.962634
O23	H25	0.960862
O26	H27	0.972826
O26	H28	0.958113

Total SCF energy

	Value	Units
Total Energy	-934.26702325	Eh
Nuclear Repulsion	948.33322348	Eh
Electronic Energy	-1882.60024672	Eh
One Electron Energy	-3184.52579975	Eh
Two Electron Energy	1301.92555302	Eh
Potential Energy	-1862.88618253	Eh
Kinetic Energy	928.61915928	Eh
Virial Ratio	2.00608200

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.64498	7.68811	-1.95687
y	15.91989	-15.14135	0.77854
z	3.61116	-3.34071	0.27044
μ [Debye]			5.39712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26702325	Eh
Dispersion correction	-0.01167844	Eh
Final Single Point Energy	-934.17811117	Eh
Nuclear Repulsion	948.33322348	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF49_orca
B	0.763762	-1.409152	-0.169855
F	0.575143	-0.391682	-1.126806
F	-0.381529	-2.216759	-0.135111
F	1.890884	-2.124524	-0.462751
O	0.917662	-0.793564	1.198823
H	0.049480	-0.474919	1.640437
H	1.556882	0.031874	1.226884
H	-0.652019	2.445044	0.001644
H	-2.046125	1.703525	-1.526764
O	2.249821	1.320273	1.163997
H	1.518976	1.954137	1.056118
O	-1.184165	0.253169	2.173011
H	-1.946671	-0.103541	1.693759
H	2.742263	1.294825	0.317019
H	-1.037168	1.163147	1.845131
O	-0.318481	2.562700	0.936905
H	-0.496911	3.471656	1.184832
O	-1.151248	2.105945	-1.487392
H	-0.560844	1.411267	-1.792689
O	-2.865052	-1.206726	0.342068
H	-3.424086	-1.922906	0.651096
H	-2.030428	-1.622035	0.059352
O	3.378621	0.735568	-1.269513
H	2.570227	0.388690	-1.660601
H	3.904104	-0.048502	-1.089511
O	-3.519144	0.783067	-1.498578
H	-3.391916	0.027990	-0.898563
H	-4.307351	1.236464	-1.197421

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	1.401830
B1	O5	1.508613
B1	F4	1.366729
B1	F2	1.409460
O5	H7	1.044384
O5	H6	1.024840
H8	O16	0.999902
H9	O18	0.981986
O10	H11	0.973425
O10	H14	0.980060
O12	H15	0.978352
O12	H13	0.968679
O16	H17	0.958909
O18	H19	0.961437
O20	H21	0.959652
O20	H22	0.974170
O23	H24	0.962692
O23	H25	0.960884
O26	H27	0.972803
O26	H28	0.957880

Total SCF energy

	Value	Units
Total Energy	-934.26700739	Eh
Nuclear Repulsion	948.29462632	Eh
Electronic Energy	-1882.56163371	Eh
One Electron Energy	-3184.44449454	Eh
Two Electron Energy	1301.88286083	Eh
Potential Energy	-1862.88668454	Eh
Kinetic Energy	928.61967715	Eh
Virial Ratio	2.00608142

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.65091	7.68931	-1.96160
y	15.92144	-15.14256	0.77889
z	3.61157	-3.33716	0.27441
μ [Debye]			5.40981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26700739	Eh
Dispersion correction	-0.011678	Eh
Final Single Point Energy	-934.17810692	Eh
Nuclear Repulsion	948.29462632	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF49_orca
B	0.763881	-1.409259	-0.169653
F	0.575253	-0.391803	-1.126654
F	-0.381384	-2.216899	-0.134906
F	1.891016	-2.124629	-0.462504
O	0.917709	-0.793628	1.198979
H	0.049531	-0.474888	1.640592
H	1.556994	0.031770	1.226946
H	-0.649194	2.445618	0.000774
H	-2.046909	1.703727	-1.526284
O	2.249765	1.320252	1.164163
H	1.518935	1.954002	1.055559
O	-1.184150	0.253054	2.173072
H	-1.946558	-0.103582	1.693650
H	2.742732	1.294509	0.317506
H	-1.037223	1.163113	1.845434
O	-0.319285	2.562534	0.937396
H	-0.496985	3.471768	1.184808
O	-1.152155	2.106382	-1.487023
H	-0.561648	1.412196	-1.793231
O	-2.864750	-1.206422	0.341764
H	-3.423651	-1.922615	0.651014
H	-2.030153	-1.621770	0.059044
O	3.378717	0.735357	-1.269433
H	2.570233	0.388921	-1.660747
H	3.903768	-0.049022	-1.089447
O	-3.519528	0.782877	-1.498671
H	-3.392175	0.027725	-0.898789
H	-4.308096	1.235742	-1.197842

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	1.401828
B1	O5	1.508581
B1	F4	1.366729
B1	F2	1.409485
O5	H7	1.044389
O5	H6	1.024866
H8	O16	0.999885
H9	O18	0.981966
O10	H11	0.973420
O10	H14	0.980055
O12	H15	0.978336
O12	H13	0.968659
O16	H17	0.958904
O18	H19	0.961434
O20	H21	0.959655
O20	H22	0.974165
O23	H24	0.962700
O23	H25	0.960897
O26	H27	0.972796
O26	H28	0.957823

Total SCF energy

	Value	Units
Total Energy	-934.26700045	Eh
Nuclear Repulsion	948.27916275	Eh
Electronic Energy	-1882.54616320	Eh
One Electron Energy	-3184.41456753	Eh
Two Electron Energy	1301.86840434	Eh
Potential Energy	-1862.88694975	Eh
Kinetic Energy	928.61994930	Eh
Virial Ratio	2.00608112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.64933	7.69088	-1.95844
y	15.92276	-15.14312	0.77964
z	3.60778	-3.33595	0.27183
μ [Debye]			5.40228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26700045	Eh
Dispersion correction	-0.01167742	Eh
Final Single Point Energy	-934.17810811	Eh
Nuclear Repulsion	948.27916275	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF49_orca
B	0.763881	-1.409259	-0.169653
F	0.575253	-0.391803	-1.126654
F	-0.381384	-2.216899	-0.134906
F	1.891016	-2.124629	-0.462504
O	0.917709	-0.793628	1.198979
H	0.049531	-0.474888	1.640592
H	1.556994	0.031770	1.226946
H	-0.649194	2.445618	0.000774
H	-2.046909	1.703727	-1.526284
O	2.249765	1.320252	1.164163
H	1.518935	1.954002	1.055559
O	-1.184150	0.253054	2.173072
H	-1.946558	-0.103582	1.693650
H	2.742732	1.294509	0.317506
H	-1.037223	1.163113	1.845434
O	-0.319285	2.562534	0.937396
H	-0.496985	3.471768	1.184808
O	-1.152155	2.106382	-1.487023
H	-0.561648	1.412196	-1.793231
O	-2.864750	-1.206422	0.341764
H	-3.423651	-1.922615	0.651014
H	-2.030153	-1.621770	0.059044
O	3.378717	0.735357	-1.269433
H	2.570233	0.388921	-1.660747
H	3.903768	-0.049022	-1.089447
O	-3.519528	0.782877	-1.498671
H	-3.392175	0.027725	-0.898789
H	-4.308096	1.235742	-1.197842

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	1.401828
B1	O5	1.508581
B1	F4	1.366729
B1	F2	1.409485
O5	H7	1.044389
O5	H6	1.024866
H8	O16	0.999885
H9	O18	0.981966
O10	H11	0.973420
O10	H14	0.980055
O12	H15	0.978336
O12	H13	0.968659
O16	H17	0.958904
O18	H19	0.961434
O20	H21	0.959655
O20	H22	0.974165
O23	H24	0.962700
O23	H25	0.960897
O26	H27	0.972796
O26	H28	0.957823

Total SCF energy

	Value	Units
Total Energy	-934.26699913	Eh
Nuclear Repulsion	948.27916275	Eh
Electronic Energy	-1882.54616188	Eh
One Electron Energy	-3184.41451654	Eh
Two Electron Energy	1301.86835466	Eh
Potential Energy	-1862.88686350	Eh
Kinetic Energy	928.61986437	Eh
Virial Ratio	2.00608121

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.64933	7.69054	-1.95879
y	15.92276	-15.14314	0.77962
z	3.60778	-3.33573	0.27205
μ [Debye]			5.40315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26699913	Eh
Dispersion correction	-0.01167742	Eh
Final Single Point Energy	-934.17810679	Eh
Nuclear Repulsion	948.27916275	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF49_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495795
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 )

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