C_35_P_1_35_F_1_P_1_35_F_1_opt_orca

Title:	C_35_P_1_35_F_1_P_1_35_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487115
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH3FP
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

6
C_35_P_1_35_F_1_P_1_35_F_1_opt_orca
C	-0.800247	-0.030583	-0.008551
F	-1.407310	-0.933139	0.655362
P	0.872005	-0.159834	-0.376331
H	-1.451303	0.707819	-0.476928
H	1.494408	-0.750696	0.730207
H	1.292347	1.166433	-0.523759

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	P3	1.717089
C1	H4	1.090178
C1	F2	1.274329
P3	H6	1.399073
P3	H5	1.400332

Total SCF energy

	Value	Units
Total Energy	-480.05287979	Eh
Nuclear Repulsion	103.35607895	Eh
Electronic Energy	-583.40895875	Eh
One Electron Energy	-860.08314513	Eh
Two Electron Energy	276.67418639	Eh
Potential Energy	-958.87069584	Eh
Kinetic Energy	478.81781605	Eh
Virial Ratio	2.00257940

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.89995	-1.27146	0.62849
y	2.39673	-1.54190	0.85482
z	-0.53113	0.25113	-0.28000
μ [Debye]			2.78917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-480.05287979	Eh
Dispersion correction	-0.00172701	Eh
Final Single Point Energy	-480.0460301	Eh
Nuclear Repulsion	103.35607895	Eh

Report data

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