GENERAL INFO

Title: S_15_P_1_15_O_P_1_15_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487349
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10N2OS
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
C1 N2 1.450732
C1 H9 1.089065
C1 H8 1.088627
C1 H10 1.095722
N2 H11 1.013143
N2 S3 1.713076
S3 O7 1.476629
S3 N4 1.688349
N4 C5 1.451056
N4 C6 1.449662
C5 H12 1.087325
C5 H14 1.094197
C5 H13 1.090560
C6 H16 1.095789
C6 H15 1.090071
C6 H17 1.090718

Total SCF energy

Value Units
Total Energy -702.10865976 Eh
Nuclear Repulsion 434.44432331 Eh
Electronic Energy -1136.55298307 Eh
One Electron Energy -1825.70140121 Eh
Two Electron Energy 689.14841814 Eh
Potential Energy -1401.33928395 Eh
Kinetic Energy 699.23062420 Eh
Virial Ratio 2.00411600

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.82983 1.20601 0.37618
y 5.46231 -5.07085 0.39146
z -5.80595 4.70252 -1.10342
μ [Debye] 3.12579

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -702.10865976 Eh
Dispersion correction -0.00877597 Eh
Final Single Point Energy -702.08540509 Eh
Nuclear Repulsion 434.44432331 Eh

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