GENERAL INFO

Title: 1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292105
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C6H12F3N2O3S
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
C1 N2 1.462546
C1 H17 1.088761
C1 H16 1.086428
C1 H18 1.083689
N2 C3 1.460454
N2 C4 1.305812
C3 H21 1.088413
C3 H20 1.088015
C3 H19 1.085166
C4 O8 1.353729
C4 N5 1.317156
N5 C6 1.463356
N5 C7 1.459106
C6 H22 1.089130
C6 H24 1.087575
C6 H23 1.084619
C7 H26 1.088990
C7 H25 1.088832
C7 H27 1.085615
O8 S9 1.668194
S9 C11 1.859769
S9 O15 1.434200
S9 O10 1.431381
C11 F14 1.314949
C11 F12 1.312567
C11 F13 1.312305

Solvation input

CPCM Dielectric -0.07830973Eh

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 -1263.64759224 Eh
Nuclear Repulsion 1404.25033494 Eh
Electronic Energy -2667.89792719 Eh
One Electron Energy -4514.34749822 Eh
Two Electron Energy 1846.44957104 Eh
Potential Energy -2525.77670273 Eh
Kinetic Energy 1262.12911048 Eh
Virial Ratio 2.00120311
DLPNO-CCSD(T) CCSD Energy -1266.80994049 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1266.93570299
T1 diagnostic 0.013093180

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -29.80369 26.86291 -2.94078
y 20.52821 -17.09287 3.43534
z -4.62209 4.57223 -0.04986
μ [Debye] 11.49507

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1263.64759224 Eh
Final Single Point Energy -1266.93570299
CPCM Dielectric -0.07830973 Eh
Nuclear Repulsion 1404.25033494 Eh
DLPNO-CCSD(T) CCSD Energy -1266.80994049 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1266.93570299

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