S_2_P_1_2_F_P_1_2_F_opt_orca

Title:	S_2_P_1_2_F_P_1_2_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487538
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH4F2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

8
S_2_P_1_2_F_P_1_2_F_opt_orca
S	0.903504	0.208032	-0.375065
F	0.974037	1.250554	1.029384
F	1.812326	-0.757220	0.571839
C	-0.863547	0.089528	-0.065516
H	0.799957	-0.937679	-1.158878
H	-1.254946	1.055488	0.233450
H	-1.345857	-0.276347	-0.970072
H	-1.025572	-0.632157	0.734757

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	H5	1.392027
S1	F2	1.750515
S1	F3	1.629201
S1	C4	1.797869
C4	H6	1.084275
C4	H8	1.089733
C4	H7	1.088443

Total SCF energy

	Value	Units
Total Energy	-637.39074692	Eh
Nuclear Repulsion	201.28133423	Eh
Electronic Energy	-838.67208115	Eh
One Electron Energy	-1282.37478132	Eh
Two Electron Energy	443.70270017	Eh
Potential Energy	-1272.69107712	Eh
Kinetic Energy	635.30033019	Eh
Virial Ratio	2.00329044

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.75173	5.71532	-1.03641
y	-1.55952	1.06961	-0.48991
z	-2.91887	2.05581	-0.86307
μ [Debye]			3.64733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-637.39074692	Eh
Dispersion correction	-0.0026292	Eh
Final Single Point Energy	-637.37231511	Eh
Nuclear Repulsion	201.28133423	Eh

Report data

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