C_36_P_1_36_F_P_1_36_F_opt_orca

Title:	C_36_P_1_36_F_P_1_36_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487130
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH4F2P2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

9
C_36_P_1_36_F_P_1_36_F_opt_orca
P	1.589154	-0.079118	0.435389
C	-0.011425	0.822872	0.052186
F	0.271997	1.698861	-0.952189
F	-0.315795	1.557365	1.159621
P	-1.587801	-0.066121	-0.445102
H	1.567419	-0.913313	-0.705961
H	1.009584	-1.064065	1.267389
H	-0.982594	-0.921324	-1.394121
H	-1.540539	-1.035358	0.582789

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	C2	1.876775
P1	H7	1.413593
P1	H6	1.413872
C2	F3	1.362517
C2	F4	1.363280
P5	C2	1.876850
P5	H9	1.413582
P5	H8	1.413607

Total SCF energy

	Value	Units
Total Energy	-921.60534656	Eh
Nuclear Repulsion	307.97529861	Eh
Electronic Energy	-1229.58064518	Eh
One Electron Energy	-1889.49660337	Eh
Two Electron Energy	659.91595819	Eh
Potential Energy	-1840.93496324	Eh
Kinetic Energy	919.32961668	Eh
Virial Ratio	2.00247542

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09076	-0.07674	0.01402
y	-6.63954	5.55457	-1.08497
z	-0.42187	0.35168	-0.07019
μ [Debye]			2.76377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.60534656	Eh
Dispersion correction	-0.00412128	Eh
Final Single Point Energy	-921.59415336	Eh
Nuclear Repulsion	307.97529861	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License