GENERAL INFO

Title: 6_OTf_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292068
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 1.455765
C1 H19 1.095367
C1 H17 1.088733
C1 H18 1.085903
N2 C16 1.453654
N2 C3 1.388015
C3 O7 1.494087
C3 N4 1.394520
C3 F15 1.384110
N4 C5 1.459115
N4 C6 1.454828
C5 H22 1.095351
C5 H21 1.088832
C5 H20 1.085719
C6 H25 1.094422
C6 H24 1.088483
C6 H23 1.085865
O7 S8 1.583920
S8 C10 1.846202
S8 O9 1.441008
S8 O14 1.440922
C10 F13 1.321986
C10 F11 1.319600
C10 F12 1.318848
C16 H28 1.095020
C16 H27 1.088689
C16 H26 1.085688

Solvation input

CPCM Dielectric -0.01202537Eh

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 -1363.28105064 Eh
Nuclear Repulsion 1598.94854725 Eh
Electronic Energy -2962.22959789 Eh
One Electron Energy -5064.63219008 Eh
Two Electron Energy 2102.40259219 Eh
Potential Energy -2725.06108896 Eh
Kinetic Energy 1361.78003832 Eh
Virial Ratio 2.00110224
DLPNO-CCSD(T) CCSD Energy -1366.73171744 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1366.86478999
T1 diagnostic 0.012081190

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.81003 29.11824 -1.69179
y 9.07234 -8.91695 0.15539
z 6.61749 -4.83196 1.78552
μ [Debye] 6.26459

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1363.28105064 Eh
CPCM Dielectric -0.01202537 Eh
Nuclear Repulsion 1598.94854725 Eh
DLPNO-CCSD(T) CCSD Energy -1366.73171744 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1366.86478999

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