GENERAL INFO

Title: triflate_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292025
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: CF3O3S
Calculation type: Single point
Method: DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
O1 S2 1.463101
S2 C4 1.844605
S2 O8 1.463054
S2 O3 1.462718
C4 F7 1.334683
C4 F6 1.334605
C4 F5 1.334275

Solvation input

CPCM Dielectric -0.08131175Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
O 1.8240
S 2.1600
C 2.0400
F 1.7640

Total SCF energy

Value Units
Total Energy -958.65893455 Eh
Nuclear Repulsion 554.72052333 Eh
Electronic Energy -1513.37945787 Eh
One Electron Energy -2446.54404185 Eh
Two Electron Energy 933.16458398 Eh
Potential Energy -1916.23962157 Eh
Kinetic Energy 957.58068702 Eh
Virial Ratio 2.00112601
DLPNO-CCSD(T) CCSD Energy -960.49725286 Eh
DLPNO-CCSD(T) CCSD(T) Energy -960.5676344
T1 diagnostic 0.013814951

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -3.88335 5.94633 2.06299
y -0.36511 0.55091 0.18580
z -0.03183 0.04493 0.01310
μ [Debye] 5.26502

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -958.65893455 Eh
CPCM Dielectric -0.08131175 Eh
Nuclear Repulsion 554.72052333 Eh
DLPNO-CCSD(T) CCSD Energy -960.49725286 Eh
DLPNO-CCSD(T) CCSD(T) Energy -960.5676344

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