GENERAL INFO

Title: S_37_R_1_37_R_1_37_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487641
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12P2S
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 2

Bond distances

Atom1 Atom2 Distance
C1 P2 1.776844
C1 H9 1.089561
C1 H10 1.097408
C1 H8 1.097001
P2 S3 1.916311
P2 C7 1.776189
P4 C6 1.815650
P4 C5 1.814681
C5 H11 1.099504
C5 H12 1.088576
C5 H13 1.089383
C6 H14 1.088643
C6 H16 1.099507
C6 H15 1.089296
C7 H17 1.097381
C7 H19 1.096577
C7 H18 1.089920

Total SCF energy

Value Units
Total Energy -1238.54467120 Eh
Nuclear Repulsion 548.94466164 Eh
Electronic Energy -1787.48933284 Eh
One Electron Energy -2770.38582450 Eh
Two Electron Energy 982.89649166 Eh
Potential Energy -2475.74549695 Eh
Kinetic Energy 1237.20082575 Eh
Virial Ratio 2.00108620
MP2 Energy -1239.16225712 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.33823 2.28672 1.94849
y -1.51957 1.42133 -0.09824
z 0.26800 0.17112 0.43911
μ [Debye] 5.08301

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1238.5446712 Eh
Dispersion correction -0.01679552 Eh
Final Single Point Energy -1239.17905263 Eh
Nuclear Repulsion 548.94466164 Eh
MP2 Energy -1239.16225712 Eh

Report data Creative Commons License
This HTML file Creative Commons License