GENERAL INFO

Title: Carbaryl_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386850
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 1.380771
O1 C14 1.362468
O2 C14 1.213907
N3 H23 1.008619
N3 C15 1.443433
N3 C14 1.332110
C4 C8 1.414731
C4 C5 1.420090
C4 C6 1.416429
C5 C7 1.414474
C5 C9 1.414225
C6 C10 1.363711
C7 C11 1.366255
C7 H16 1.082827
C8 C12 1.368205
C8 H17 1.082106
C9 C13 1.367185
C9 H18 1.083096
C10 H19 1.082309
C10 C11 1.409092
C11 H20 1.081553
C12 H21 1.081880
C12 C13 1.409345
C13 H22 1.081882
C15 H25 1.089538
C15 H26 1.088355
C15 H24 1.085301

Solvation input

CPCM Dielectric -0.03148988Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -669.19924365 Eh
Nuclear Repulsion 942.79891867 Eh
Electronic Energy -1611.99816232 Eh
One Electron Energy -2780.40211086 Eh
Two Electron Energy 1168.40394854 Eh
Potential Energy -1335.53033657 Eh
Kinetic Energy 666.33109292 Eh
Virial Ratio 2.00430439
Dispersion correction -0.009615614 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.77557 3.10914 -0.66643
y 3.44956 -2.90791 0.54165
z 0.76327 -2.01837 -1.25510
μ [Debye] 3.86554

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.19924365 Eh
Final Single Point Energy -669.20885927
CPCM Dielectric -0.03148988 Eh
Nuclear Repulsion 942.79891867 Eh
Dispersion correction -0.009615614 Eh

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