GENERAL INFO

Title: S_24_P_1_24_O_P_1_24_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487470
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12N2OS
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.013187
N1 C2 1.409619
N1 S8 1.710731
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 1.469694
N9 H23 1.015309
N9 C10 1.399260
C10 C11 1.395187
C10 C15 1.393945
C11 C12 1.386015
C11 H24 1.082526
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 -1045.29182682 Eh
Nuclear Repulsion 1191.74864421 Eh
Electronic Energy -2237.04047103 Eh
One Electron Energy -3795.48734918 Eh
Two Electron Energy 1558.44687815 Eh
Potential Energy -2088.48100684 Eh
Kinetic Energy 1043.18918002 Eh
Virial Ratio 2.00201559
MP2 Energy -1046.7278741 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.59133 0.14787 -0.44346
y 10.13642 -8.55594 1.58048
z -1.51031 1.79568 0.28537
μ [Debye] 4.23499

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1045.29182682 Eh
Dispersion correction -0.02568891 Eh
Final Single Point Energy -1046.75356301 Eh
Nuclear Repulsion 1191.74864421 Eh
MP2 Energy -1046.7278741 Eh

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