C_7_P_1_7_F_P_1_7_F_opt_orca

Title:	C_7_P_1_7_F_P_1_7_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487250
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CHF3
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

5
C_7_P_1_7_F_P_1_7_F_opt_orca
C	0.001690	0.002929	0.060999
F	-0.231782	1.210518	-0.448342
F	-0.965750	-0.819895	-0.336429
F	1.156695	-0.444718	-0.425690
H	0.039147	0.051066	1.149462

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	H5	1.090171
C1	F4	1.330898
C1	F2	1.331243
C1	F3	1.330762

Total SCF energy

	Value	Units
Total Energy	-337.60869593	Eh
Nuclear Repulsion	134.02947788	Eh
Electronic Energy	-471.63817381	Eh
One Electron Energy	-735.77178216	Eh
Two Electron Energy	264.13360835	Eh
Potential Energy	-673.37481182	Eh
Kinetic Energy	335.76611589	Eh
Virial Ratio	2.00548769

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05573	-0.03623	0.01950
y	0.07328	-0.04588	0.02740
z	1.64484	-1.04006	0.60478
μ [Debye]			1.53961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-337.60869593	Eh
Dispersion correction	-0.0008811	Eh
Final Single Point Energy	-337.58363992	Eh
Nuclear Repulsion	134.02947788	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License