/5H2O/5H2O-BF3/gas CONF46

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF46_orca
H	-0.559021	1.469579	-1.317697
O	1.569654	1.665370	0.807842
H	2.148037	0.907951	1.113050
O	1.255117	-2.457283	1.325965
H	0.749233	-2.307318	0.514791
H	1.134956	1.995540	1.598161
H	0.595757	-2.370792	2.018365
O	-0.105096	0.762892	-0.784703
H	0.591569	1.160318	-0.116211
O	-1.525472	2.460232	-2.208651
H	-2.381867	2.087579	-1.974507
H	-1.417155	2.285176	-3.146896
O	2.921488	-0.387529	1.636004
H	3.750579	-0.597008	1.203464
H	2.347149	-1.183852	1.536261
B	-1.045123	-0.336365	-0.260478
F	-0.538423	-1.552505	-0.712038
F	-1.036070	-0.285193	1.119260
F	-2.294997	-0.087680	-0.790019

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	0.994755
O2	H6	0.960510
O2	H3	1.000681
O4	H5	0.967684
O4	H7	0.960028
O8	H9	1.044113
O8	B16	1.538450
O10	H11	0.962863
O10	H12	0.960563
O13	H14	0.958313
O13	H15	0.986886
B16	F18	1.380716
B16	F17	1.392712
B16	F19	1.380016

Total SCF energy

	Value	Units
Total Energy	-705.39991252	Eh
Nuclear Repulsion	553.66411402	Eh
Electronic Energy	-1259.06402654	Eh
One Electron Energy	-2081.78187500	Eh
Two Electron Energy	822.71784846	Eh
Potential Energy	-1406.60109617	Eh
Kinetic Energy	701.20118365	Eh
Virial Ratio	2.00598791

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.41321	-10.99706	0.41616
y	5.45409	-4.44757	1.00652
z	1.76198	-2.34026	-0.57827
μ [Debye]			3.13443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39991252	Eh
Dispersion correction	-0.00652782	Eh
Final Single Point Energy	-705.34084675	Eh
Nuclear Repulsion	553.66411402	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF46_orca
H	-0.558460	1.470827	-1.316717
O	1.569685	1.665366	0.808608
H	2.149051	0.907621	1.112713
O	1.254804	-2.456887	1.324704
H	0.748990	-2.307882	0.513659
H	1.135833	1.995035	1.599827
H	0.594921	-2.372915	2.018228
O	-0.106566	0.764077	-0.782374
H	0.588760	1.161321	-0.112833
O	-1.525036	2.458765	-2.211062
H	-2.383736	2.090707	-1.977710
H	-1.415870	2.281263	-3.148635
O	2.923909	-0.387691	1.635657
H	3.752760	-0.596752	1.202080
H	2.348671	-1.183879	1.536113
B	-1.046194	-0.335636	-0.259576
F	-0.536945	-1.550570	-0.710753
F	-1.038491	-0.285730	1.120038
F	-2.295770	-0.087928	-0.790000

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	0.994599
O2	H6	0.960696
O2	H3	1.001160
O4	H5	0.967390
O4	H7	0.960975
O8	H9	1.043823
O8	B16	1.538047
O10	H11	0.962957
O10	H12	0.960452
O13	H14	0.958483
O13	H15	0.987281
B16	F18	1.380538
B16	F17	1.392465
B16	F19	1.379909

Total SCF energy

	Value	Units
Total Energy	-705.39991405	Eh
Nuclear Repulsion	553.63232037	Eh
Electronic Energy	-1259.03223442	Eh
One Electron Energy	-2081.72761726	Eh
Two Electron Energy	822.69538284	Eh
Potential Energy	-1406.59988581	Eh
Kinetic Energy	701.19997176	Eh
Virial Ratio	2.00598965

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.41814	-11.00292	0.41522
y	5.44975	-4.44350	1.00625
z	1.75621	-2.33550	-0.57929
μ [Debye]			3.13428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39991405	Eh
Dispersion correction	-0.00652545	Eh
Final Single Point Energy	-705.34085896	Eh
Nuclear Repulsion	553.63232037	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF46_orca
H	-0.559977	1.472152	-1.315377
O	1.568580	1.664612	0.811116
H	2.149069	0.907060	1.113933
O	1.255123	-2.457219	1.323332
H	0.749360	-2.305792	0.512715
H	1.135544	1.993386	1.603196
H	0.595717	-2.374062	2.017457
O	-0.108837	0.765465	-0.780452
H	0.588201	1.162243	-0.112499
O	-1.523943	2.458695	-2.214957
H	-2.383259	2.092657	-1.980911
H	-1.413910	2.276620	-3.151550
O	2.925605	-0.388313	1.634840
H	3.754350	-0.596107	1.200412
H	2.350426	-1.184446	1.534458
B	-1.047460	-0.334944	-0.257975
F	-0.537435	-1.549391	-0.709429
F	-1.039612	-0.285642	1.121581
F	-2.297227	-0.087864	-0.787925

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	0.994524
O2	H6	0.960731
O2	H3	1.001275
O4	H5	0.967381
O4	H7	0.961010
O8	H9	1.043770
O8	B16	1.537822
O10	H11	0.962905
O10	H12	0.960450
O13	H14	0.958501
O13	H15	0.987287
B16	F18	1.380459
B16	F17	1.392414
B16	F19	1.379787

Total SCF energy

	Value	Units
Total Energy	-705.39989277	Eh
Nuclear Repulsion	553.57532733	Eh
Electronic Energy	-1258.97522011	Eh
One Electron Energy	-2081.61351919	Eh
Two Electron Energy	822.63829908	Eh
Potential Energy	-1406.59936362	Eh
Kinetic Energy	701.19947084	Eh
Virial Ratio	2.00599034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.42894	-11.01069	0.41825
y	5.44551	-4.43893	1.00658
z	1.74282	-2.32486	-0.58204
μ [Debye]			3.14085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39989277	Eh
Dispersion correction	-0.00652382	Eh
Final Single Point Energy	-705.3408601	Eh
Nuclear Repulsion	553.57532733	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF46_orca
H	-0.559977	1.472152	-1.315377
O	1.568580	1.664612	0.811116
H	2.149069	0.907060	1.113933
O	1.255123	-2.457219	1.323332
H	0.749360	-2.305792	0.512715
H	1.135544	1.993386	1.603196
H	0.595717	-2.374062	2.017457
O	-0.108837	0.765465	-0.780452
H	0.588201	1.162243	-0.112499
O	-1.523943	2.458695	-2.214957
H	-2.383259	2.092657	-1.980911
H	-1.413910	2.276620	-3.151550
O	2.925605	-0.388313	1.634840
H	3.754350	-0.596107	1.200412
H	2.350426	-1.184446	1.534458
B	-1.047460	-0.334944	-0.257975
F	-0.537435	-1.549391	-0.709429
F	-1.039612	-0.285642	1.121581
F	-2.297227	-0.087864	-0.787925

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	0.994524
O2	H6	0.960731
O2	H3	1.001275
O4	H5	0.967381
O4	H7	0.961010
O8	H9	1.043770
O8	B16	1.537822
O10	H11	0.962905
O10	H12	0.960450
O13	H14	0.958501
O13	H15	0.987287
B16	F18	1.380459
B16	F17	1.392414
B16	F19	1.379787

Total SCF energy

	Value	Units
Total Energy	-705.39989452	Eh
Nuclear Repulsion	553.57532733	Eh
Electronic Energy	-1258.97522185	Eh
One Electron Energy	-2081.61363979	Eh
Two Electron Energy	822.63841794	Eh
Potential Energy	-1406.59947050	Eh
Kinetic Energy	701.19957598	Eh
Virial Ratio	2.00599019

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.42894	-11.01073	0.41820
y	5.44551	-4.43892	1.00660
z	1.74282	-2.32482	-0.58200
μ [Debye]			3.14080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39989452	Eh
Dispersion correction	-0.00652382	Eh
Final Single Point Energy	-705.34086185	Eh
Nuclear Repulsion	553.57532733	Eh

Report data

This HTML file

Title:	/5H2O/5H2O-BF3/gas CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495555
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 )
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