/7H2O/7H2O-BF3/gas CONF50

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF50_orca
O	0.444098	2.025649	-0.304380
H	0.763518	1.897554	0.692804
H	1.066562	1.511494	-0.963408
H	1.841068	0.975594	2.114712
O	2.963560	-0.255251	2.004838
H	3.851639	0.019878	1.771200
O	-1.685949	0.588119	-0.581503
H	-0.455530	1.571470	-0.389026
H	2.656814	-0.838104	1.285565
H	-2.540965	1.027033	-0.557257
O	1.096654	1.626998	2.055763
H	0.325428	1.162861	2.403597
O	1.903758	-1.620846	-0.155150
H	2.149176	-2.529286	-0.343559
H	0.929227	-1.617321	-0.059289
O	1.746555	0.626322	-1.926489
H	1.011396	0.338640	-2.517256
H	2.012388	-0.177311	-1.451120
O	-0.570443	-0.145438	-3.104692
H	-1.128137	0.092535	-2.345195
H	-0.687475	-1.092521	-3.201482
B	-1.671822	-0.565640	0.360140
F	-2.920349	-1.123929	0.452481
F	-0.742335	-1.507725	-0.173716
F	-1.203639	-0.154732	1.611650

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.054900
O1	H8	1.011323
O1	H3	1.042178
H4	O11	0.990936
O5	H6	0.958628
O5	H9	0.975277
O7	H10	0.961398
O7	B22	1.489312
O11	H12	0.964988
O13	H15	0.979241
O13	H14	0.959683
O16	H17	0.986015
O16	H18	0.970808
O19	H20	0.971848
O19	H21	0.959182
B22	F25	1.397969
B22	F23	1.370778
B22	F24	1.427050

Total SCF energy

	Value	Units
Total Energy	-857.98363617	Eh
Nuclear Repulsion	820.41426995	Eh
Electronic Energy	-1678.39790612	Eh
One Electron Energy	-2823.91805584	Eh
Two Electron Energy	1145.52014972	Eh
Potential Energy	-1710.77210782	Eh
Kinetic Energy	852.78847165	Eh
Virial Ratio	2.00609197

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.13934	-15.67673	1.46261
y	5.80763	-6.39509	-0.58746
z	-5.59509	4.96865	-0.62644
μ [Debye]			4.31116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98363617	Eh
Dispersion correction	-0.01045768	Eh
Final Single Point Energy	-857.90147628	Eh
Nuclear Repulsion	820.41426995	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF50_orca
O	0.444097	2.025653	-0.304386
H	0.763514	1.897553	0.692808
H	1.066565	1.511488	-0.963400
H	1.841058	0.975585	2.114710
O	2.963570	-0.255243	2.004841
H	3.851638	0.019876	1.771193
O	-1.685943	0.588122	-0.581498
H	-0.455531	1.571467	-0.389025
H	2.656805	-0.838105	1.285567
H	-2.540971	1.027029	-0.557266
O	1.096661	1.627001	2.055760
H	0.325431	1.162869	2.403602
O	1.903762	-1.620849	-0.155149
H	2.149176	-2.529284	-0.343560
H	0.929221	-1.617319	-0.059290
O	1.746556	0.626330	-1.926492
H	1.011404	0.338635	-2.517257
H	2.012381	-0.177311	-1.451113
O	-0.570447	-0.145416	-3.104682
H	-1.128130	0.092520	-2.345190
H	-0.687475	-1.092528	-3.201498
B	-1.671823	-0.565642	0.360137
F	-2.920350	-1.123923	0.452486
F	-0.742337	-1.507733	-0.173715
F	-1.203634	-0.154731	1.611647

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.054909
O1	H8	1.011325
O1	H3	1.042176
H4	O11	0.990931
O5	H6	0.958617
O5	H9	0.975289
O7	H10	0.961405
O7	B22	1.489311
O11	H12	0.964991
O13	H15	0.979251
O13	H14	0.959677
O16	H17	0.986012
O16	H18	0.970818
O19	H20	0.971829
O19	H21	0.959213
B22	F25	1.397972
B22	F23	1.370776
B22	F24	1.427052

Total SCF energy

	Value	Units
Total Energy	-857.98363060	Eh
Nuclear Repulsion	820.41392163	Eh
Electronic Energy	-1678.39755223	Eh
One Electron Energy	-2823.91730069	Eh
Two Electron Energy	1145.51974846	Eh
Potential Energy	-1710.77194967	Eh
Kinetic Energy	852.78831907	Eh
Virial Ratio	2.00609215

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.13930	-15.67675	1.46254
y	5.80756	-6.39512	-0.58756
z	-5.59510	4.96864	-0.62646
μ [Debye]			4.31111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9836306	Eh
Dispersion correction	-0.01045768	Eh
Final Single Point Energy	-857.90147065	Eh
Nuclear Repulsion	820.41392163	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF50_orca
O	0.444028	2.025624	-0.304357
H	0.763368	1.897662	0.692867
H	1.066575	1.511398	-0.963244
H	1.840925	0.975343	2.114660
O	2.963724	-0.255172	2.004757
H	3.851660	0.019894	1.770450
O	-1.685941	0.588002	-0.581525
H	-0.455571	1.571397	-0.389019
H	2.656497	-0.838231	1.285869
H	-2.541003	1.026827	-0.557485
O	1.096834	1.627118	2.055735
H	0.325496	1.163499	2.403989
O	1.903634	-1.620859	-0.155028
H	2.149156	-2.529236	-0.343641
H	0.929093	-1.617424	-0.059298
O	1.746652	0.626321	-1.926362
H	1.011605	0.338658	-2.517288
H	2.012239	-0.177293	-1.450850
O	-0.570319	-0.145139	-3.104625
H	-1.127944	0.091801	-2.344740
H	-0.687306	-1.092080	-3.202624
B	-1.671822	-0.565666	0.360229
F	-2.920413	-1.123791	0.452749
F	-0.742497	-1.507926	-0.173624
F	-1.203471	-0.154682	1.611639

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.054897
O1	H8	1.011320
O1	H3	1.042173
H4	O11	0.990936
O5	H6	0.958640
O5	H9	0.975267
O7	H10	0.961393
O7	B22	1.489312
O11	H12	0.964980
O13	H15	0.979238
O13	H14	0.959690
O16	H17	0.986021
O16	H18	0.970795
O19	H20	0.971860
O19	H21	0.959160
B22	F25	1.397958
B22	F23	1.370782
B22	F24	1.427059

Total SCF energy

	Value	Units
Total Energy	-857.98363520	Eh
Nuclear Repulsion	820.41304034	Eh
Electronic Energy	-1678.39667554	Eh
One Electron Energy	-2823.91582159	Eh
Two Electron Energy	1145.51914605	Eh
Potential Energy	-1710.77220553	Eh
Kinetic Energy	852.78857033	Eh
Virial Ratio	2.00609186

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.13886	-15.67698	1.46189
y	5.80715	-6.39523	-0.58808
z	-5.59659	4.96935	-0.62724
μ [Debye]			4.31087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9836352	Eh
Dispersion correction	-0.0104576	Eh
Final Single Point Energy	-857.90147553	Eh
Nuclear Repulsion	820.41304034	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF50_orca
O	0.444028	2.025624	-0.304357
H	0.763368	1.897662	0.692867
H	1.066575	1.511398	-0.963244
H	1.840925	0.975343	2.114660
O	2.963724	-0.255172	2.004757
H	3.851660	0.019894	1.770450
O	-1.685941	0.588002	-0.581525
H	-0.455571	1.571397	-0.389019
H	2.656497	-0.838231	1.285869
H	-2.541003	1.026827	-0.557485
O	1.096834	1.627118	2.055735
H	0.325496	1.163499	2.403989
O	1.903634	-1.620859	-0.155028
H	2.149156	-2.529236	-0.343641
H	0.929093	-1.617424	-0.059298
O	1.746652	0.626321	-1.926362
H	1.011605	0.338658	-2.517288
H	2.012239	-0.177293	-1.450850
O	-0.570319	-0.145139	-3.104625
H	-1.127944	0.091801	-2.344740
H	-0.687306	-1.092080	-3.202624
B	-1.671822	-0.565666	0.360229
F	-2.920413	-1.123791	0.452749
F	-0.742497	-1.507926	-0.173624
F	-1.203471	-0.154682	1.611639

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.054897
O1	H8	1.011320
O1	H3	1.042173
H4	O11	0.990936
O5	H6	0.958640
O5	H9	0.975267
O7	H10	0.961393
O7	B22	1.489312
O11	H12	0.964980
O13	H15	0.979238
O13	H14	0.959690
O16	H17	0.986021
O16	H18	0.970795
O19	H20	0.971860
O19	H21	0.959160
B22	F25	1.397958
B22	F23	1.370782
B22	F24	1.427059

Total SCF energy

	Value	Units
Total Energy	-857.98363195	Eh
Nuclear Repulsion	820.41304034	Eh
Electronic Energy	-1678.39667229	Eh
One Electron Energy	-2823.91578865	Eh
Two Electron Energy	1145.51911637	Eh
Potential Energy	-1710.77217035	Eh
Kinetic Energy	852.78853840	Eh
Virial Ratio	2.00609189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.13886	-15.67693	1.46193
y	5.80715	-6.39520	-0.58805
z	-5.59659	4.96940	-0.62720
μ [Debye]			4.31089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98363195	Eh
Dispersion correction	-0.0104576	Eh
Final Single Point Energy	-857.90147227	Eh
Nuclear Repulsion	820.41304034	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/gas CONF50_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496577
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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