GENERAL INFO

Title: Isoprocarb_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382883
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2
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 C13 1.359811
O1 C8 1.377499
O2 C13 1.199917
N3 C14 1.438921
N3 H26 1.004838
N3 C13 1.349957
C4 H15 1.094698
C4 C5 1.514217
C4 C7 1.528690
C4 C6 1.529474
C5 C9 1.393466
C5 C8 1.393010
C6 H17 1.089774
C6 H18 1.088964
C6 H16 1.091344
C7 H21 1.091513
C7 H20 1.090179
C7 H19 1.089000
C8 C10 1.385804
C9 C11 1.384803
C9 H22 1.083523
C10 C12 1.383992
C10 H23 1.081413
C11 H24 1.081802
C11 C12 1.385327
C12 H25 1.081653
C14 H27 1.086064
C14 H28 1.091068
C14 H29 1.090852

Total SCF energy

Value Units
Total Energy -633.49216595 Eh
Nuclear Repulsion 915.40616534 Eh
Electronic Energy -1548.89833129 Eh
One Electron Energy -2676.58401959 Eh
Two Electron Energy 1127.68568830 Eh
Potential Energy -1264.21381506 Eh
Kinetic Energy 630.72164912 Eh
Virial Ratio 2.00439261
Dispersion correction -0.012203083 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.41142 -1.93973 0.47168
y -10.30036 9.70259 -0.59777
z -1.53695 0.80951 -0.72744
μ [Debye] 2.67672

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.49216595 Eh
Final Single Point Energy -633.50436903
Nuclear Repulsion 915.40616534 Eh
Dispersion correction -0.012203083 Eh

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