C_3_P_1_3_F_P_1_3_F_opt_orca

Title:	C_3_P_1_3_F_P_1_3_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487178
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H6F2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

11
C_3_P_1_3_F_P_1_3_F_opt_orca
C	-1.291027	0.130336	0.002482
C	0.059001	-0.510840	-0.208753
F	0.104350	-1.689877	0.483871
F	0.188915	-0.849336	-1.528128
C	1.236190	0.344260	0.193761
H	-2.090294	-0.544097	-0.303235
H	-1.373580	1.047154	-0.579540
H	-1.436673	0.381410	1.052298
H	1.172307	0.616561	1.246463
H	1.257395	1.262124	-0.392209
H	2.173415	-0.187695	0.032889

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H8	1.089204
C1	H7	1.089091
C1	C2	1.509405
C1	H6	1.089564
C2	F3	1.368179
C2	C5	1.509632
C2	F4	1.368286
C5	H9	1.089225
C5	H10	1.089167
C5	H11	1.089608

Total SCF energy

	Value	Units
Total Energy	-317.01633278	Eh
Nuclear Repulsion	199.14797146	Eh
Electronic Energy	-516.16430425	Eh
One Electron Energy	-831.87851906	Eh
Two Electron Energy	315.71421482	Eh
Potential Energy	-632.02472490	Eh
Kinetic Energy	315.00839212	Eh
Virial Ratio	2.00637424

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80170	0.70922	-0.09248
y	6.94174	-6.14009	0.80166
z	2.85123	-2.52102	0.33021
μ [Debye]			2.21625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-317.01633278	Eh
Dispersion correction	-0.00366283	Eh
Final Single Point Energy	-316.99597098	Eh
Nuclear Repulsion	199.14797146	Eh

Report data

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