S_2_P_1_2_F_P_1_2_F_sp_orca

Title:	S_2_P_1_2_F_P_1_2_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487539
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH4F2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

8
S_2_P_1_2_F_P_1_2_F_sp_orca
S	0.105789	0.018478	-0.565966
F	0.176322	1.061000	0.838484
F	1.014611	-0.946774	0.380938
C	-1.661262	-0.100026	-0.256417
H	0.002242	-1.127234	-1.349779
H	-2.052661	0.865933	0.042550
H	-2.143571	-0.465902	-1.160973
H	-1.823286	-0.821711	0.543856

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	1.392028
S1	F2	1.750516
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	-637.56113219	Eh
Nuclear Repulsion	201.28314694	Eh
Electronic Energy	-838.84427913	Eh
One Electron Energy	-1282.54100330	Eh
Two Electron Energy	443.69672417	Eh
Potential Energy	-1274.27350873	Eh
Kinetic Energy	636.71237654	Eh
Virial Ratio	2.00133303
MP2 Energy	-638.04069088	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.75173	5.62601	-1.12572
y	-1.55952	1.01059	-0.54893
z	-2.91887	1.93699	-0.98188
μ [Debye]			4.04510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-637.56113219	Eh
Dispersion correction	-0.00340408	Eh
Final Single Point Energy	-638.04409495	Eh
Nuclear Repulsion	201.28314694	Eh
MP2 Energy	-638.04069088	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License