GENERAL INFO

Title: 6_OTf_gas_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292130
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C6H12F4N2O3S
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 1.454450
C1 H18 1.095783
C1 H17 1.089868
C1 H19 1.085804
N2 C16 1.453153
N2 C3 1.400438
C3 O7 1.467914
C3 N4 1.397658
C3 F15 1.378747
N4 C5 1.452472
N4 C6 1.452291
C5 H20 1.095046
C5 H21 1.089363
C5 H22 1.085187
C6 H23 1.096162
C6 H25 1.089596
C6 H24 1.086288
O7 S8 1.596879
S8 C10 1.846323
S8 O14 1.437340
S8 O9 1.437238
C10 F11 1.321974
C10 F13 1.321194
C10 F12 1.321174
C16 H28 1.094827
C16 H27 1.089070
C16 H26 1.085342

Total SCF energy

Value Units
Total Energy -1363.27061102 Eh
Nuclear Repulsion 1600.30195723 Eh
Electronic Energy -2963.57256825 Eh
One Electron Energy -5067.03046545 Eh
Two Electron Energy 2103.45789721 Eh
Potential Energy -2725.07109262 Eh
Kinetic Energy 1361.80048160 Eh
Virial Ratio 2.00107955
DLPNO-CCSD(T) CCSD Energy -1366.72230744 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1366.85545059
T1 diagnostic 0.012081410

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.77636 27.57802 -1.19834
y 13.79483 -13.29334 0.50150
z 6.00724 -4.71550 1.29173
μ [Debye] 4.65648

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1363.27061102 Eh
Nuclear Repulsion 1600.30195723 Eh
DLPNO-CCSD(T) CCSD Energy -1366.72230744 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1366.85545059

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