C_36_P_1_36_F_P_1_36_F_sp_orca

Title:	C_36_P_1_36_F_P_1_36_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487131
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH4F2P2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

9
C_36_P_1_36_F_P_1_36_F_sp_orca
P	1.596682	-0.624719	0.400774
C	-0.003897	0.277271	0.017570
F	0.279524	1.153261	-0.986805
F	-0.308267	1.011764	1.125006
P	-1.580274	-0.611721	-0.479717
H	1.574947	-1.458914	-0.740577
H	1.017111	-1.609666	1.232774
H	-0.975066	-1.466925	-1.428737
H	-1.533011	-1.580959	0.548173

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	1.413594
P1	H6	1.413873
C2	F3	1.362518
C2	F4	1.363281
P5	C2	1.876850
P5	H9	1.413582
P5	H8	1.413609

Total SCF energy

	Value	Units
Total Energy	-921.88465608	Eh
Nuclear Repulsion	307.97469200	Eh
Electronic Energy	-1229.85934808	Eh
One Electron Energy	-1889.81348327	Eh
Two Electron Energy	659.95413519	Eh
Potential Energy	-1842.80391130	Eh
Kinetic Energy	920.91925522	Eh
Virial Ratio	2.00104830
MP2 Energy	-922.40363891	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09076	-0.07649	0.01427
y	-6.63954	5.53530	-1.10423
z	-0.42187	0.35035	-0.07152
μ [Debye]			2.81285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.88465608	Eh
Dispersion correction	-0.00655399	Eh
Final Single Point Energy	-922.4101929	Eh
Nuclear Repulsion	307.974692	Eh
MP2 Energy	-922.40363891	Eh

Report data

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