/Fragment/Carbanions CFH2CFH

Title:	/Fragment/Carbanions CFH2CFH
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337099
Program:	Orca 5.0.2 - RELEASE
Author:	Lee, Arthur
Formula:	C2H3F2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

7
/Fragment/Carbanions CFH2CFH
C	-1.971770	-0.708918	0.079348
C	-1.953743	-0.154871	1.268252
H	-2.587179	-0.413485	2.107475
F	-3.667777	-2.633021	-0.478314
F	-1.099557	0.869963	1.629794
H	-2.724282	-1.575143	-0.181063
H	-1.261660	-0.325259	-0.652044

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.311787
C1	H7	1.089213
C1	H6	1.176620
C2	F5	1.382256
C2	H3	1.082782

Total SCF energy

	Value	Units
Total Energy	-277.63716322	Eh
Nuclear Repulsion	120.80478711	Eh
Electronic Energy	-398.44195033	Eh
One Electron Energy	-631.13317852	Eh
Two Electron Energy	232.69122818	Eh
Potential Energy	-554.62320536	Eh
Kinetic Energy	276.98604214	Eh
Virial Ratio	2.00235074

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.38408	1.10124	1.48532
y	0.14566	1.89749	2.04316
z	-0.45293	1.72834	1.27542
μ [Debye]			7.19259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-277.63716322	Eh
Final Single Point Energy	-277.69824924
Nuclear Repulsion	120.80478711	Eh
Zero point vibrational energy	0.04257223	Eh


Total enthalpy	-277.6495756	Eh
Final Gibbs free energy	-277.68380861	Eh

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