/SCF3/SCF3-sp SCF3_sp

Title:	/SCF3/SCF3-sp SCF3_sp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5890
Program:	Orca 6.0.0 - RELEASE
Author:	Ser, Cher Tian
Formula:	CF3S
Calculation type:	Single point
Method:	DLPNO-CCSD(T1)

JOB |

Atomic coordinates [Å]

5
/SCF3/SCF3-sp SCF3_sp
S	-1.498490	-0.030750	-0.002540
C	0.308020	0.013460	0.001140
F	0.798490	0.533930	1.120230
F	0.799020	0.720690	-1.010000
F	0.747150	-1.237350	-0.108780

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	1.807055
C2	F5	1.330204
C2	F4	1.328028
C2	F3	1.328086

Solvation input


CPCM Dielectric	-0.00172089656329Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-733.84964328783781	Eh
Nuclear Repulsion	240.49564298125549	Eh
Electronic Energy	-974.34356537253007	Eh
One Electron Energy	-1496.66889937471797	Eh
Two Electron Energy	522.32533400218790	Eh
Potential Energy	-1467.47959321280223	Eh
Kinetic Energy	733.62994992496431	Eh
Virial Ratio	2.00029946073343

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	-733.84964329	Eh
CPCM Dielectric	-0.0017209	Eh
Nuclear Repulsion	240.49564298	Eh
<S^2>	0.765	(expected value: 0.75)

Report data

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