GENERAL INFO

Title: METICRANE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285879
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H14NO4S2
Calculation type: Geometry optimization Minimum
Method: ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C15 1.495624
C1 C6 1.405180
C1 C2 1.396399
C2 C3 1.382596
C2 H8 1.083034
C3 C9 1.504394
C3 C4 1.399086
C4 S25 1.722845
C4 C5 1.388954
C5 C6 1.379238
C5 H10 1.082661
C6 S19 1.790083
H7 C9 1.093879
C9 C12 1.531249
C9 H28 1.088196
C11 S25 1.772735
C11 C12 1.534950
C11 H30 1.090301
C11 H13 1.090228
C12 H29 1.090054
C12 H14 1.088906
C15 H17 1.090878
C15 H16 1.089317
C15 H18 1.086859
S19 N22 1.630333
S19 O21 1.425434
S19 O20 1.424078
N22 H23 1.009507
N22 H24 1.009265
S25 O26 1.568462
S25 O27 1.417715
O26 H31 0.969054

Total SCF energy

Value Units
Total Energy -1541.33692102 Eh
Nuclear Repulsion 1606.79414813 Eh
Electronic Energy -3148.13106915 Eh
One Electron Energy -5288.11291061 Eh
Two Electron Energy 2139.98184147 Eh
Potential Energy -3077.12074793 Eh
Kinetic Energy 1535.78382691 Eh
Virial Ratio 2.00361580
Dispersion correction -0.016170441 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.33715 -3.38832 2.94884
y 14.39032 -12.51234 1.87798
z 3.59381 -2.91448 0.67933
μ [Debye] 9.05248

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1541.33692102 Eh
Nuclear Repulsion 1606.79414813 Eh
Zero point vibrational energy 0.24506131 Eh
Dispersion correction -0.016170441 Eh

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