GENERAL INFO

Title: Carbaryl_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386854
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H11NO2
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
O1 C6 1.377290
O1 C14 1.360023
O2 C14 1.210372
N3 H23 1.008397
N3 C15 1.441697
N3 C14 1.334877
C4 C8 1.414940
C4 C5 1.420333
C4 C6 1.415416
C5 C7 1.414236
C5 C9 1.414453
C6 C10 1.363796
C7 H16 1.083138
C7 C11 1.366463
C8 C12 1.367983
C8 H17 1.082160
C9 C13 1.366986
C9 H18 1.083388
C10 H19 1.082684
C10 C11 1.408607
C11 H20 1.081968
C12 C13 1.409568
C12 H21 1.082321
C13 H22 1.082290
C15 H24 1.090274
C15 H25 1.085922
C15 H26 1.090053

Solvation input

CPCM Dielectric -0.02543809Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -669.20342955 Eh
Nuclear Repulsion 940.47095894 Eh
Electronic Energy -1609.67438849 Eh
One Electron Energy -2775.55909370 Eh
Two Electron Energy 1165.88470521 Eh
Potential Energy -1335.54664899 Eh
Kinetic Energy 666.34321943 Eh
Virial Ratio 2.00429240
Dispersion correction -0.009530718 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.92696 3.29841 -0.62855
y 3.09839 -2.65177 0.44662
z -0.53955 1.71968 1.18012
μ [Debye] 3.58316

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.20342955 Eh
Final Single Point Energy -669.21296027
CPCM Dielectric -0.02543809 Eh
Nuclear Repulsion 940.47095894 Eh
Dispersion correction -0.009530718 Eh

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