/SCF3/SCF3-opt SCF3_opt

Title:	/SCF3/SCF3-opt SCF3_opt
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5891
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	CF3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

5
/SCF3/SCF3-opt SCF3_opt
S	-1.498501	-0.030633	-0.003199
C	0.308015	0.013448	0.001330
F	0.799160	0.533708	1.120261
F	0.798395	0.720881	-1.009969
F	0.747118	-1.237420	-0.108388

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

MOLECULAR INFO


Multiplicity	2
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C2	1.807059
C2	F5	1.330233
C2	F4	1.328028
C2	F3	1.328119

Solvation input


CPCM Dielectric	-0.00120822545026Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-734.93353644003605	Eh
Nuclear Repulsion	240.47689209042943	Eh
Electronic Energy	-975.40922257116847	Eh
One Electron Energy	-1496.21136800723298	Eh
Two Electron Energy	520.80214543606451	Eh
Potential Energy	-1467.53002474836262	Eh
Kinetic Energy	732.59648830832657	Eh
Virial Ratio	2.00319008918143

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-734.93353644	Eh
CPCM Dielectric	-0.00120823	Eh
Nuclear Repulsion	240.47689209	Eh
Zero point vibrational energy	0.01466955	Eh
<S^2>	0.754	(expected value: 0.75)

Report data

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