GENERAL INFO

Title: S_15_P_1_15_O_P_1_15_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487350
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10N2OS
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
C1 N2 1.450733
C1 H9 1.089065
C1 H8 1.088626
C1 H10 1.095722
N2 H11 1.013143
N2 S3 1.713075
S3 O7 1.476629
S3 N4 1.688350
N4 C5 1.451056
N4 C6 1.449662
C5 H12 1.087324
C5 H14 1.094198
C5 H13 1.090560
C6 H16 1.095789
C6 H15 1.090071
C6 H17 1.090718

Total SCF energy

Value Units
Total Energy -702.09649940 Eh
Nuclear Repulsion 434.47164354 Eh
Electronic Energy -1136.56814294 Eh
One Electron Energy -1825.87998221 Eh
Two Electron Energy 689.31183926 Eh
Potential Energy -1402.98058718 Eh
Kinetic Energy 700.88408778 Eh
Virial Ratio 2.00172983
MP2 Energy -702.82752642 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.82983 1.20769 0.37786
y 5.46231 -4.96464 0.49767
z -5.80595 4.60406 -1.20189
μ [Debye] 3.44316

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -702.0964994 Eh
Dispersion correction -0.01020506 Eh
Final Single Point Energy -702.83773148 Eh
Nuclear Repulsion 434.47164354 Eh
MP2 Energy -702.82752642 Eh

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