C_3_P_1_3_F_1_P_1_3_F_1_opt_orca

Title:	C_3_P_1_3_F_1_P_1_3_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487175
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H6F
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

10
C_3_P_1_3_F_1_P_1_3_F_1_opt_orca
C	-1.298270	0.054748	0.024301
C	0.079732	0.494482	-0.034819
F	0.279876	1.745674	-0.125357
C	1.251017	-0.355327	-0.002399
H	-1.984922	0.740441	-0.471531
H	-1.570960	0.051333	1.094138
H	-1.414997	-0.970661	-0.322576
H	1.054124	-1.301428	0.499485
H	1.471736	-0.607169	-1.054490
H	2.132563	0.148106	0.393248

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	1.447671
C1	H5	1.089732
C1	H6	1.104048
C1	H7	1.088766
C2	F3	1.270329
C2	C4	1.447458
C4	H10	1.089543
C4	H8	1.088927
C4	H9	1.104100

Total SCF energy

	Value	Units
Total Energy	-217.01436036	Eh
Nuclear Repulsion	126.84730029	Eh
Electronic Energy	-343.86166064	Eh
One Electron Energy	-538.89457807	Eh
Two Electron Energy	195.03291743	Eh
Potential Energy	-432.57387165	Eh
Kinetic Energy	215.55951130	Eh
Virial Ratio	2.00674918

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96761	0.80236	-0.16525
y	-6.01905	4.99626	-1.02279
z	0.43044	-0.35687	0.07357
μ [Debye]			2.64007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-217.01436036	Eh
Dispersion correction	-0.00311974	Eh
Final Single Point Energy	-217.00400188	Eh
Nuclear Repulsion	126.84730029	Eh

Report data

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