/5H2O/5H2O-BF3/gas CONF50

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF50_orca
H	1.984048	-0.416957	0.431693
O	0.163004	1.439135	2.013028
H	-0.835709	1.388928	1.943299
O	-2.400491	1.195924	1.604015
H	-2.504807	1.460835	0.664229
H	0.411158	2.310374	1.695635
H	-2.538647	0.244733	1.601658
O	1.021216	-0.474568	0.671331
H	0.704899	0.338121	1.240426
O	-2.413274	1.751680	-1.069069
H	-3.071674	1.242028	-1.545410
H	-1.567407	1.348850	-1.306249
O	3.446865	-0.538492	-0.364381
H	3.375080	0.005649	-1.154040
H	3.383747	-1.443454	-0.687072
B	0.165930	-0.821496	-0.554470
F	-1.080335	-1.169779	-0.095107
F	0.095963	0.324042	-1.367014
F	0.815486	-1.838699	-1.212682

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993877
O2	H6	0.959883
O2	H3	1.002402
O4	H7	0.961175
O4	H5	0.981966
O8	H9	1.041340
O8	B16	1.534425
O10	H11	0.959237
O10	H12	0.966446
O13	H15	0.962845
O13	H14	0.961667
B16	F19	1.374725
B16	F18	1.406194
B16	F17	1.373132

Total SCF energy

	Value	Units
Total Energy	-705.39865319	Eh
Nuclear Repulsion	560.73350961	Eh
Electronic Energy	-1266.13216280	Eh
One Electron Energy	-2095.56369773	Eh
Two Electron Energy	829.43153493	Eh
Potential Energy	-1406.59246050	Eh
Kinetic Energy	701.19380731	Eh
Virial Ratio	2.00599670

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40265	1.16775	0.76510
y	9.21318	-8.64337	0.56981
z	5.95403	-6.53041	-0.57638
μ [Debye]			2.83302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39865319	Eh
Dispersion correction	-0.00678842	Eh
Final Single Point Energy	-705.34006255	Eh
Nuclear Repulsion	560.73350961	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF50_orca
H	1.984177	-0.417035	0.431938
O	0.163024	1.439334	2.012828
H	-0.835677	1.389699	1.942774
O	-2.400332	1.195802	1.603863
H	-2.505112	1.460764	0.664114
H	0.411736	2.310253	1.695097
H	-2.538604	0.244637	1.601488
O	1.021331	-0.474800	0.671573
H	0.704957	0.337600	1.241099
O	-2.413374	1.751698	-1.069264
H	-3.071609	1.241892	-1.545614
H	-1.567479	1.348756	-1.305989
O	3.447057	-0.539018	-0.364298
H	3.375532	0.006517	-1.152943
H	3.382207	-1.443271	-0.688458
B	0.165985	-0.821562	-0.554239
F	-1.080143	-1.170277	-0.094837
F	0.095721	0.324250	-1.366367
F	0.815650	-1.838386	-1.212939

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993898
O2	H6	0.959849
O2	H3	1.002385
O4	H7	0.961166
O4	H5	0.981994
O8	H9	1.041367
O8	B16	1.534430
O10	H11	0.959211
O10	H12	0.966405
O13	H15	0.962787
O13	H14	0.961606
B16	F19	1.374730
B16	F18	1.406191
B16	F17	1.373130

Total SCF energy

	Value	Units
Total Energy	-705.39865993	Eh
Nuclear Repulsion	560.73658502	Eh
Electronic Energy	-1266.13524495	Eh
One Electron Energy	-2095.56834011	Eh
Two Electron Energy	829.43309516	Eh
Potential Energy	-1406.59276677	Eh
Kinetic Energy	701.19410684	Eh
Virial Ratio	2.00599628

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40363	1.16752	0.76389
y	9.21424	-8.64334	0.57091
z	5.95221	-6.52871	-0.57650
μ [Debye]			2.83248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39865993	Eh
Dispersion correction	-0.00678857	Eh
Final Single Point Energy	-705.34006589	Eh
Nuclear Repulsion	560.73658502	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF50_orca
H	1.984177	-0.417035	0.431938
O	0.163024	1.439334	2.012828
H	-0.835677	1.389699	1.942774
O	-2.400332	1.195802	1.603863
H	-2.505112	1.460764	0.664114
H	0.411736	2.310253	1.695097
H	-2.538604	0.244637	1.601488
O	1.021331	-0.474800	0.671573
H	0.704957	0.337600	1.241099
O	-2.413374	1.751698	-1.069264
H	-3.071609	1.241892	-1.545614
H	-1.567479	1.348756	-1.305989
O	3.447057	-0.539018	-0.364298
H	3.375532	0.006517	-1.152943
H	3.382207	-1.443271	-0.688458
B	0.165985	-0.821562	-0.554239
F	-1.080143	-1.170277	-0.094837
F	0.095721	0.324250	-1.366367
F	0.815650	-1.838386	-1.212939

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993898
O2	H6	0.959849
O2	H3	1.002385
O4	H7	0.961166
O4	H5	0.981994
O8	H9	1.041367
O8	B16	1.534430
O10	H11	0.959211
O10	H12	0.966405
O13	H15	0.962787
O13	H14	0.961606
B16	F19	1.374730
B16	F18	1.406191
B16	F17	1.373130

Total SCF energy

	Value	Units
Total Energy	-705.39865028	Eh
Nuclear Repulsion	560.73658502	Eh
Electronic Energy	-1266.13523530	Eh
One Electron Energy	-2095.56825255	Eh
Two Electron Energy	829.43301725	Eh
Potential Energy	-1406.59261926	Eh
Kinetic Energy	701.19396898	Eh
Virial Ratio	2.00599646

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40363	1.16757	0.76394
y	9.21424	-8.64336	0.57088
z	5.95221	-6.52872	-0.57651
μ [Debye]			2.83255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39865028	Eh
Dispersion correction	-0.00678857	Eh
Final Single Point Energy	-705.34005624	Eh
Nuclear Repulsion	560.73658502	Eh

Report data

This HTML file

Title:	/5H2O/5H2O-BF3/gas CONF50_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495597
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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