GENERAL INFO

Title: flumetsulam_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430303
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H9F2N5O2S
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 O4 1.446975
S1 O5 1.446698
S1 N7 1.649171
S1 C11 1.772787
F2 C17 1.335521
F3 C18 1.331129
N6 C14 1.354439
N6 N8 1.329159
N6 C12 1.367151
N7 H23 1.017342
N7 C13 1.408507
N8 C11 1.308831
N9 C12 1.320307
N9 C11 1.324372
N10 C15 1.312084
N10 C12 1.332312
C13 C18 1.389632
C13 C17 1.390183
C14 C16 1.352947
C14 H24 1.079752
C15 C16 1.423619
C15 C21 1.487855
C16 H25 1.079878
C17 C19 1.377930
C18 C20 1.379216
C19 C22 1.387400
C19 H26 1.081376
C20 C22 1.387195
C20 H27 1.081401
C21 H29 1.091247
C21 H30 1.086630
C21 H28 1.090835
C22 H31 1.080985

Solvation input

CPCM Dielectric -0.05547930Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1484.89171656 Eh
Nuclear Repulsion 2032.43794721 Eh
Electronic Energy -3517.32966377 Eh
One Electron Energy -6076.91115405 Eh
Two Electron Energy 2559.58149027 Eh
Potential Energy -2964.82535478 Eh
Kinetic Energy 1479.93363822 Eh
Virial Ratio 2.00335020
Dispersion correction -0.014828548 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.38622 -14.28920 3.09702
y 13.51004 -10.10598 3.40407
z 0.14020 2.52459 2.66480
μ [Debye] 13.51710

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1484.89171656 Eh
Final Single Point Energy -1484.90654511
CPCM Dielectric -0.0554793 Eh
Nuclear Repulsion 2032.43794721 Eh
Dispersion correction -0.014828548 Eh

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