C_2_P_1_2_F_1_P_1_2_F_1_sp_orca

Title:	C_2_P_1_2_F_1_P_1_2_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487044
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H4F
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

7
C_2_P_1_2_F_1_P_1_2_F_1_sp_orca
C	0.158793	0.420731	0.064178
F	0.919937	-0.568239	-0.050006
C	-1.257993	0.282240	-0.000927
H	0.677362	1.369554	0.211916
H	-1.679809	0.729922	0.914415
H	-1.625521	0.967414	-0.783095
H	-1.613526	-0.732964	-0.154391

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	C3	1.425027
C1	H4	1.091332
C1	F2	1.253172
C3	H5	1.102814
C3	H7	1.086551
C3	H6	1.102872

Total SCF energy

	Value	Units
Total Energy	-177.71641106	Eh
Nuclear Repulsion	74.87564179	Eh
Electronic Energy	-252.59205285	Eh
One Electron Energy	-384.57362054	Eh
Two Electron Energy	131.98156769	Eh
Potential Energy	-355.01964734	Eh
Kinetic Energy	177.30323627	Eh
Virial Ratio	2.00233033
MP2 Energy	-178.01179119	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.83156	4.08856	-0.74300
y	2.71609	-1.64210	1.07399
z	0.22350	-0.09709	0.12641
μ [Debye]			3.33497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-177.71641106	Eh
Dispersion correction	-0.0016879	Eh
Final Single Point Energy	-178.01347909	Eh
Nuclear Repulsion	74.87564179	Eh
MP2 Energy	-178.01179119	Eh

Report data

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