GENERAL INFO

Title: Int-D_D1_Opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485555
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C6H8NO
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.236397
C2 N3 1.366055
C2 C8 1.441761
N3 C4 1.398990
N3 H9 1.009212
C4 H10 1.081720
C4 C5 1.330491
C5 C7 1.499928
C5 C6 1.495809
C6 H11 1.089431
C6 H12 1.093357
C6 H13 1.093358
C7 C8 1.481312
C7 H14 1.100999
C7 H15 1.101026
C8 H16 1.080874

Solvation input

CPCM Dielectric -0.01882367364742Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -363.38138180188133 Eh
Nuclear Repulsion 357.64016681131079 Eh
Electronic Energy -721.00272109723994 Eh
One Electron Energy -1200.20938512976727 Eh
Two Electron Energy 479.20666403252733 Eh
Potential Energy -725.12187485110394 Eh
Kinetic Energy 361.74049304922261 Eh
Virial Ratio 2.00453609364776

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -9.759240879 7.510636487 -2.248604392
y 0.786610837 -0.223502838 0.563107999
z 2.383380037 -2.085410071 0.297969966
μ [Debye] 5.940469832

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -363.3813818 Eh
Dispersion correction -0.00035579 Eh
Final Single Point Energy -363.38392705 Eh
CPCM Dielectric -0.01882367 Eh
Nuclear Repulsion 357.64016681 Eh
Zero point vibrational energy 0.13094129 Eh
<S^2> 0.757 (expected value: 0.75)
Total enthalpy -363.24453552 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00760622 Eh
Rotational entropy 0.01328728 Eh
Translational entropy 0.01900798 Eh
Final entropy 0.04055593 Eh
Final Gibbs free energy -363.28509145 Eh

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