/6H2O/6Agua-BF3/basicity/gas CONF81

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF81_orca
B	0.327422	-0.226643	-0.548904
F	-0.961474	-0.589282	-1.001649
F	0.397907	1.130334	-0.285584
F	0.664589	-0.967350	0.561077
O	1.270710	-0.506124	-1.691117
H	-2.325402	0.043799	-0.435136
H	2.392161	-0.460569	-1.468817
H	4.201101	-1.680578	1.699860
H	-0.938967	2.524648	0.466558
H	-4.129682	-0.413406	2.752161
O	3.603850	-0.444507	-1.164324
H	4.046739	0.386427	-1.364809
O	-3.044196	0.603721	-0.042939
H	-2.618621	1.512161	0.241628
H	3.725728	-0.647671	-0.184988
H	-3.510969	0.123899	0.726931
O	-1.877779	2.693432	0.625361
H	-2.097401	3.521577	0.187432
O	3.711905	-0.929083	1.356270
H	2.810079	-1.015870	1.678580
O	-4.233921	-0.623944	1.820486
H	-5.148226	-0.889210	1.687316
H	1.044002	-1.281872	-2.218243

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.384085
B1	O5	1.507499
B1	F4	1.376367
B1	F2	1.413414
O5	H7	1.144179
O5	H23	0.964906
H6	O13	0.991966
H7	O11	1.249466
H8	O19	0.960266
H9	O17	0.966992
H10	O21	0.960838
O11	H15	1.007586
O11	H12	0.962703
O13	H16	1.020199
O13	H14	1.042763
O17	H18	0.962206
O19	H20	0.961616
O21	H22	0.961277

Total SCF energy

	Value	Units
Total Energy	-782.05042450	Eh
Nuclear Repulsion	657.03655933	Eh
Electronic Energy	-1439.08698382	Eh
One Electron Energy	-2379.71835312	Eh
Two Electron Energy	940.63136930	Eh
Potential Energy	-1559.38538049	Eh
Kinetic Energy	777.33495599	Eh
Virial Ratio	2.00606620

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.43368	1.27797	-1.15571
y	2.00277	-1.75141	0.25137
z	4.70942	-3.67270	1.03672
μ [Debye]			3.99769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0504245	Eh
Dispersion correction	-0.00745923	Eh
Final Single Point Energy	-781.98526139	Eh
Nuclear Repulsion	657.03655933	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF81_orca
B	0.328093	-0.227442	-0.548898
F	-0.960950	-0.590666	-1.000769
F	0.397975	1.129297	-0.284355
F	0.666746	-0.968812	0.560515
O	1.270804	-0.505760	-1.691852
H	-2.324497	0.042458	-0.435142
H	2.392476	-0.461077	-1.468944
H	4.206087	-1.679532	1.698631
H	-0.939656	2.525610	0.468624
H	-4.130765	-0.412268	2.752783
O	3.603648	-0.443433	-1.163857
H	4.047067	0.387216	-1.366343
O	-3.043449	0.602450	-0.043139
H	-2.618302	1.510926	0.241610
H	3.726670	-0.644968	-0.184285
H	-3.511147	0.123295	0.726494
O	-1.878966	2.693451	0.625637
H	-2.098943	3.520710	0.185872
O	3.712026	-0.928916	1.357613
H	2.808713	-1.021157	1.678618
O	-4.236251	-0.621783	1.820612
H	-5.151558	-0.885078	1.687801
H	1.043739	-1.280635	-2.220068

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.384055
B1	O5	1.507484
B1	F4	1.376631
B1	F2	1.413418
O5	H7	1.144479
O5	H23	0.964884
H6	O13	0.992043
H7	O11	1.249130
H8	O19	0.961152
H9	O17	0.967020
H10	O21	0.961232
O11	H15	1.007627
O11	H12	0.963119
O13	H16	1.020130
O13	H14	1.042670
O17	H18	0.962362
O19	H20	0.963082
O21	H22	0.961639

Total SCF energy

	Value	Units
Total Energy	-782.05042663	Eh
Nuclear Repulsion	656.97014087	Eh
Electronic Energy	-1439.02056750	Eh
One Electron Energy	-2379.59427791	Eh
Two Electron Energy	940.57371040	Eh
Potential Energy	-1559.37620629	Eh
Kinetic Energy	777.32577966	Eh
Virial Ratio	2.00607808

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.43812	1.28486	-1.15325
y	2.01102	-1.75883	0.25219
z	4.70302	-3.67292	1.03010
μ [Debye]			3.98236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.05042663	Eh
Dispersion correction	-0.00745784	Eh
Final Single Point Energy	-781.98525743	Eh
Nuclear Repulsion	656.97014087	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF81_orca
B	0.328769	-0.228655	-0.548914
F	-0.960154	-0.593001	-1.000264
F	0.397218	1.127816	-0.283045
F	0.668855	-0.970856	0.559751
O	1.271196	-0.504859	-1.692556
H	-2.322795	0.040018	-0.433966
H	2.392960	-0.459534	-1.468490
H	4.211255	-1.677148	1.697576
H	-0.940865	2.526703	0.471383
H	-4.132535	-0.410560	2.753051
O	3.603572	-0.442618	-1.163665
H	4.047283	0.387859	-1.366177
O	-3.042281	0.600499	-0.043426
H	-2.617919	1.509303	0.240939
H	3.726924	-0.644735	-0.184297
H	-3.511749	0.122892	0.726047
O	-1.880742	2.693265	0.626134
H	-2.100985	3.519443	0.184447
O	3.713068	-0.928499	1.358235
H	2.809609	-1.026751	1.677213
O	-4.239564	-0.618933	1.820791
H	-5.155913	-0.878965	1.688632
H	1.044365	-1.278807	-2.222228

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.383974
B1	O5	1.507440
B1	F4	1.376829
B1	F2	1.413431
O5	H7	1.144821
O5	H23	0.964884
H6	O13	0.992129
H7	O11	1.248513
H8	O19	0.961154
H9	O17	0.966985
H10	O21	0.961240
O11	H15	1.007586
O11	H12	0.963111
O13	H16	1.020097
O13	H14	1.042531
O17	H18	0.962374
O19	H20	0.963140
O21	H22	0.961654

Total SCF energy

	Value	Units
Total Energy	-782.05042180	Eh
Nuclear Repulsion	656.91797450	Eh
Electronic Energy	-1438.96839631	Eh
One Electron Energy	-2379.49345127	Eh
Two Electron Energy	940.52505496	Eh
Potential Energy	-1559.37637317	Eh
Kinetic Energy	777.32595136	Eh
Virial Ratio	2.00607785

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44123	1.29183	-1.14939
y	2.02506	-1.77010	0.25497
z	4.69934	-3.67280	1.02655
μ [Debye]			3.97034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0504218	Eh
Dispersion correction	-0.0074569	Eh
Final Single Point Energy	-781.98525912	Eh
Nuclear Repulsion	656.9179745	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF81_orca
B	0.328769	-0.228655	-0.548914
F	-0.960154	-0.593001	-1.000264
F	0.397218	1.127816	-0.283045
F	0.668855	-0.970856	0.559751
O	1.271196	-0.504859	-1.692556
H	-2.322795	0.040018	-0.433966
H	2.392960	-0.459534	-1.468490
H	4.211255	-1.677148	1.697576
H	-0.940865	2.526703	0.471383
H	-4.132535	-0.410560	2.753051
O	3.603572	-0.442618	-1.163665
H	4.047283	0.387859	-1.366177
O	-3.042281	0.600499	-0.043426
H	-2.617919	1.509303	0.240939
H	3.726924	-0.644735	-0.184297
H	-3.511749	0.122892	0.726047
O	-1.880742	2.693265	0.626134
H	-2.100985	3.519443	0.184447
O	3.713068	-0.928499	1.358235
H	2.809609	-1.026751	1.677213
O	-4.239564	-0.618933	1.820791
H	-5.155913	-0.878965	1.688632
H	1.044365	-1.278807	-2.222228

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.383974
B1	O5	1.507440
B1	F4	1.376829
B1	F2	1.413431
O5	H7	1.144821
O5	H23	0.964884
H6	O13	0.992129
H7	O11	1.248513
H8	O19	0.961154
H9	O17	0.966985
H10	O21	0.961240
O11	H15	1.007586
O11	H12	0.963111
O13	H16	1.020097
O13	H14	1.042531
O17	H18	0.962374
O19	H20	0.963140
O21	H22	0.961654

Total SCF energy

	Value	Units
Total Energy	-782.05042330	Eh
Nuclear Repulsion	656.91797450	Eh
Electronic Energy	-1438.96839780	Eh
One Electron Energy	-2379.49355837	Eh
Two Electron Energy	940.52516057	Eh
Potential Energy	-1559.37647222	Eh
Kinetic Energy	777.32604892	Eh
Virial Ratio	2.00607773

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44123	1.29182	-1.14941
y	2.02506	-1.77008	0.25498
z	4.69934	-3.67277	1.02657
μ [Debye]			3.97043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0504233	Eh
Dispersion correction	-0.0074569	Eh
Final Single Point Energy	-781.98526062	Eh
Nuclear Repulsion	656.9179745	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/gas CONF81_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498503
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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