/4H2O/4H2O-BF3/gas CONF1_orca

Title:	/4H2O/4H2O-BF3/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499063
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H8BF3O4
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF1_orca
B	0.444576	-0.746792	-0.117651
F	0.173462	-0.598561	1.237419
F	1.696206	-1.267372	-0.322555
F	-0.560038	-1.445443	-0.759212
O	0.452372	0.670600	-0.755255
H	1.199607	1.204587	-0.370701
H	-0.440395	1.167810	-0.684230
H	-2.474228	-1.032877	0.202975
O	-1.820549	1.759703	-0.514331
H	-2.280485	1.891316	-1.346731
O	2.584507	1.615346	0.456791
H	3.180040	0.914439	0.171632
H	-2.329027	1.068642	-0.022883
H	2.387577	1.408734	1.375822
O	-2.900576	-0.353643	0.739497
H	-2.427043	-0.401384	1.576372

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	F2	1.389852
B1	F3	1.370973
B1	O5	1.554220
B1	F4	1.381652
O5	H6	0.995683
O5	H7	1.024351
H8	O15	0.964877
O9	H13	0.988755
O9	H10	0.960080
O11	H12	0.962936
O11	H14	0.962335
O15	H16	0.962742

Total SCF energy

	Value	Units
Total Energy	-629.11503688	Eh
Nuclear Repulsion	458.06230708	Eh
Electronic Energy	-1087.17734396	Eh
One Electron Energy	-1785.51091321	Eh
Two Electron Energy	698.33356925	Eh
Potential Energy	-1254.47581961	Eh
Kinetic Energy	625.36078273	Eh
Virial Ratio	2.00600334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.54800	4.49140	-0.05661
y	9.68647	-8.65330	1.03316
z	0.74915	-0.46952	0.27964
μ [Debye]			2.72439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11503688	Eh
Dispersion correction	-0.005557	Eh
Final Single Point Energy	-629.06358193	Eh
Nuclear Repulsion	458.06230708	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF1_orca
B	0.444766	-0.746756	-0.117258
F	0.174650	-0.599775	1.238150
F	1.696432	-1.266795	-0.323136
F	-0.560551	-1.444899	-0.757722
O	0.452151	0.670083	-0.754809
H	1.198852	1.204664	-0.369850
H	-0.440532	1.167463	-0.684575
H	-2.471077	-1.031613	0.203270
O	-1.820815	1.759987	-0.514550
H	-2.280530	1.892826	-1.346755
O	2.584452	1.614992	0.456481
H	3.179743	0.914078	0.171135
H	-2.329148	1.068482	-0.023944
H	2.387757	1.408685	1.375218
O	-2.900913	-0.354924	0.739451
H	-2.429227	-0.401394	1.575855

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	F2	1.389855
B1	F3	1.370946
B1	O5	1.553692
B1	F4	1.381398
O5	H6	0.995757
O5	H7	1.024306
H8	O15	0.964447
O9	H13	0.988573
O9	H10	0.959974
O11	H12	0.962847
O11	H14	0.961940
O15	H16	0.961363

Total SCF energy

	Value	Units
Total Energy	-629.11505255	Eh
Nuclear Repulsion	458.09052813	Eh
Electronic Energy	-1087.20558069	Eh
One Electron Energy	-1785.56095189	Eh
Two Electron Energy	698.35537120	Eh
Potential Energy	-1254.48191739	Eh
Kinetic Energy	625.36686484	Eh
Virial Ratio	2.00599358

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.54933	4.49488	-0.05445
y	9.68915	-8.65162	1.03752
z	0.74464	-0.46754	0.27710
μ [Debye]			2.73312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11505255	Eh
Dispersion correction	-0.00555724	Eh
Final Single Point Energy	-629.0635821	Eh
Nuclear Repulsion	458.09052813	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF1_orca
B	0.444766	-0.746756	-0.117258
F	0.174650	-0.599775	1.238150
F	1.696432	-1.266795	-0.323136
F	-0.560551	-1.444899	-0.757722
O	0.452151	0.670083	-0.754809
H	1.198852	1.204664	-0.369850
H	-0.440532	1.167463	-0.684575
H	-2.471077	-1.031613	0.203270
O	-1.820815	1.759987	-0.514550
H	-2.280530	1.892826	-1.346755
O	2.584452	1.614992	0.456481
H	3.179743	0.914078	0.171135
H	-2.329148	1.068482	-0.023944
H	2.387757	1.408685	1.375218
O	-2.900913	-0.354924	0.739451
H	-2.429227	-0.401394	1.575855

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	F2	1.389855
B1	F3	1.370946
B1	O5	1.553692
B1	F4	1.381398
O5	H6	0.995757
O5	H7	1.024306
H8	O15	0.964447
O9	H13	0.988573
O9	H10	0.959974
O11	H12	0.962847
O11	H14	0.961940
O15	H16	0.961363

Total SCF energy

	Value	Units
Total Energy	-629.11504332	Eh
Nuclear Repulsion	458.09052813	Eh
Electronic Energy	-1087.20557145	Eh
One Electron Energy	-1785.56043898	Eh
Two Electron Energy	698.35486753	Eh
Potential Energy	-1254.48132805	Eh
Kinetic Energy	625.36628473	Eh
Virial Ratio	2.00599450

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.54933	4.49483	-0.05450
y	9.68915	-8.65161	1.03754
z	0.74464	-0.46756	0.27709
μ [Debye]			2.73316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11504332	Eh
Dispersion correction	-0.00555724	Eh
Final Single Point Energy	-629.06357286	Eh
Nuclear Repulsion	458.09052813	Eh

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