C_9_P_1_9_F_P_1_9_F_sp_orca

Title:	C_9_P_1_9_F_P_1_9_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487275
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H3F3
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

8
C_9_P_1_9_F_P_1_9_F_sp_orca
F	-0.546309	-0.228386	1.179040
C	0.054978	-0.002677	0.004480
F	-0.426198	-0.903678	-0.862555
F	-0.349295	1.202481	-0.417492
C	1.550466	-0.082676	0.118342
H	1.919391	0.660817	0.822536
H	1.850762	-1.068858	0.467708
H	2.013551	0.097848	-0.849966

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C2	1.338687
C2	C5	1.501948
C2	F4	1.339367
C2	F3	1.339807
C5	H8	1.088420
C5	H7	1.088480
C5	H6	1.088474

Total SCF energy

	Value	Units
Total Energy	-376.86401003	Eh
Nuclear Repulsion	202.07986844	Eh
Electronic Energy	-578.94387848	Eh
One Electron Energy	-923.76890479	Eh
Two Electron Energy	344.82502631	Eh
Potential Energy	-752.96838643	Eh
Kinetic Energy	376.10437640	Eh
Virial Ratio	2.00201974
MP2 Energy	-377.43339394	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65083	-5.67629	0.97454
y	-0.35626	0.30451	-0.05175
z	0.50664	-0.43067	0.07597
μ [Debye]			2.48807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-376.86401003	Eh
Dispersion correction	-0.00222373	Eh
Final Single Point Energy	-377.43561766	Eh
Nuclear Repulsion	202.07986844	Eh
MP2 Energy	-377.43339394	Eh

Report data

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