C_9_P_1_9_F_1_P_1_9_F_1_opt_orca

Title:	C_9_P_1_9_F_1_P_1_9_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487271
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H3F2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

7
C_9_P_1_9_F_1_P_1_9_F_1_opt_orca
F	1.549498	-0.934262	-0.009522
C	0.788637	0.055015	-0.012225
C	-0.651155	-0.050342	-0.035471
F	1.386844	1.149942	0.037837
H	-0.991865	-0.063033	1.014127
H	-1.102066	0.825741	-0.501997
H	-0.979894	-0.982960	-0.492650

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	C2	1.248033
C2	C3	1.443829
C2	F4	1.248688
C3	H5	1.103585
C3	H6	1.090178
C3	H7	1.089430

Total SCF energy

	Value	Units
Total Energy	-276.81734800	Eh
Nuclear Repulsion	127.74159389	Eh
Electronic Energy	-404.55894189	Eh
One Electron Energy	-625.55145138	Eh
Two Electron Energy	220.99250949	Eh
Potential Energy	-551.98292644	Eh
Kinetic Energy	275.16557844	Eh
Virial Ratio	2.00600282

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.40764	5.17901	-1.22863
y	-0.46459	0.37539	-0.08919
z	-0.00773	0.05346	0.04573
μ [Debye]			3.13329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-276.817348	Eh
Dispersion correction	-0.00173538	Eh
Final Single Point Energy	-276.80501068	Eh
Nuclear Repulsion	127.74159389	Eh

Report data

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