GENERAL INFO

Title: S_24_P_1_24_O_P_1_24_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487469
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12N2OS
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 H17 1.013186
N1 C2 1.409619
N1 S8 1.710732
C2 C3 1.393220
C2 C7 1.393044
C3 C4 1.386188
C3 H18 1.079278
C4 C5 1.386954
C4 H19 1.082006
C5 C6 1.387209
C5 H20 1.081627
C6 C7 1.385506
C6 H21 1.082014
C7 H22 1.083591
S8 N9 1.710248
S8 O16 1.469693
N9 H23 1.015309
N9 C10 1.399260
C10 C11 1.395187
C10 C15 1.393945
C11 C12 1.386015
C11 H24 1.082527
C12 C13 1.386807
C12 H25 1.082118
C13 C14 1.387281
C13 H26 1.081382
C14 C15 1.384999
C14 H27 1.082169
C15 H28 1.083157

Total SCF energy

Value Units
Total Energy -1045.51999357 Eh
Nuclear Repulsion 1171.25697616 Eh
Electronic Energy -2216.77696973 Eh
One Electron Energy -3754.39940955 Eh
Two Electron Energy 1537.62243982 Eh
Potential Energy -2085.52403687 Eh
Kinetic Energy 1040.00404330 Eh
Virial Ratio 2.00530378

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.59133 0.20233 -0.38900
y 10.13642 -8.62901 1.50741
z -1.51031 1.79353 0.28322
μ [Debye] 4.02200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1045.51999357 Eh
Dispersion correction -0.02144792 Eh
Final Single Point Energy -1045.49847494 Eh
Nuclear Repulsion 1171.25697616 Eh

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