C_3_P_1_3_F_1_P_1_3_F_1_sp_orca

Title:	C_3_P_1_3_F_1_P_1_3_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487176
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H6F
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

10
C_3_P_1_3_F_1_P_1_3_F_1_sp_orca
C	-1.386556	-0.494370	0.063551
C	-0.008555	-0.054637	0.004432
F	0.191590	1.196556	-0.086106
C	1.162731	-0.904446	0.036851
H	-2.073208	0.191322	-0.432281
H	-1.659247	-0.497786	1.133388
H	-1.503283	-1.519779	-0.283325
H	0.965838	-1.850546	0.538735
H	1.383450	-1.156288	-1.015240
H	2.044276	-0.401012	0.432499

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	1.447669
C1	H5	1.089731
C1	H6	1.104049
C1	H7	1.088766
C2	F3	1.270330
C2	C4	1.447459
C4	H10	1.089543
C4	H8	1.088926
C4	H9	1.104100

Total SCF energy

	Value	Units
Total Energy	-216.94055305	Eh
Nuclear Repulsion	126.94081970	Eh
Electronic Energy	-343.88137275	Eh
One Electron Energy	-539.24576963	Eh
Two Electron Energy	195.36439688	Eh
Potential Energy	-433.35391892	Eh
Kinetic Energy	216.41336587	Eh
Virial Ratio	2.00243602
MP2 Energy	-217.32635487	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96761	0.79191	-0.17570
y	-6.01905	4.92700	-1.09206
z	0.43044	-0.35223	0.07821
μ [Debye]			2.81851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-216.94055305	Eh
Dispersion correction	-0.0032127	Eh
Final Single Point Energy	-217.32956757	Eh
Nuclear Repulsion	126.9408197	Eh
MP2 Energy	-217.32635487	Eh

Report data

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