GENERAL INFO

Title: 7_OTf_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292072
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C6H13F3N2O3S
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 0

Bond distances

Atom1 Atom2 Distance
C1 N2 1.456346
C1 H17 1.089773
C1 H16 1.088983
C1 H18 1.086040
N2 C15 1.453857
N2 C3 1.311742
C3 N4 1.309144
C3 H19 1.081056
N4 C6 1.456998
N4 C5 1.454959
C5 H20 1.089297
C5 H22 1.087687
C5 H21 1.084963
C6 H24 1.089834
C6 H23 1.088677
C6 H25 1.085744
O7 S8 1.466445
S8 C10 1.839391
S8 O14 1.468675
S8 O9 1.459359
C10 F11 1.333263
C10 F12 1.332224
C10 F13 1.331906
C15 H26 1.089754
C15 H28 1.088272
C15 H27 1.084774

Solvation input

CPCM Dielectric -0.04356740Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
O 1.8240
S 2.1600
F 1.7640
H 1.3200

Total SCF energy

Value Units
Total Energy -1264.44505007 Eh
Nuclear Repulsion 1346.11266738 Eh
Electronic Energy -2610.55771745 Eh
One Electron Energy -4423.70562771 Eh
Two Electron Energy 1813.14791026 Eh
Potential Energy -2527.47478030 Eh
Kinetic Energy 1263.02973023 Eh
Virial Ratio 2.00112058
DLPNO-CCSD(T) CCSD Energy -1267.64034307 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1267.76473355
T1 diagnostic 0.012691111

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -42.06131 35.77586 -6.28545
y 1.15554 0.61034 1.76588
z 2.33186 -1.62558 0.70628
μ [Debye] 16.69171

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1264.44505007 Eh
Final Single Point Energy -1267.76473355
CPCM Dielectric -0.0435674 Eh
Nuclear Repulsion 1346.11266738 Eh
DLPNO-CCSD(T) CCSD Energy -1267.64034307 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1267.76473355

Report data Creative Commons License
This HTML file Creative Commons License