GENERAL INFO

Title: C_37_R_1_37_R_1_37_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487149
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12P2
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 1.786222
C1 H10 1.093235
C1 H8 1.088318
C1 H9 1.093941
P2 C3 1.601949
P2 C7 1.785909
C3 P4 1.601969
P4 C5 1.786724
P4 C6 1.786334
C5 H11 1.093647
C5 H13 1.093458
C5 H12 1.088369
C6 H16 1.088279
C6 H14 1.093601
C6 H15 1.093714
C7 H18 1.088274
C7 H19 1.093606
C7 H17 1.093721

Total SCF energy

Value Units
Total Energy -878.60260951 Eh
Nuclear Repulsion 437.99933272 Eh
Electronic Energy -1316.60194223 Eh
One Electron Energy -2052.69849137 Eh
Two Electron Energy 736.09654915 Eh
Potential Energy -1756.01115599 Eh
Kinetic Energy 877.40854648 Eh
Virial Ratio 2.00136090
MP2 Energy -879.20251377 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00338 -0.00178 0.00160
y 0.02937 -0.02308 0.00629
z 0.00777 -0.00840 -0.00062
μ [Debye] 0.01658

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -878.60260951 Eh
Dispersion correction -0.0136678 Eh
Final Single Point Energy -879.21618158 Eh
Nuclear Repulsion 437.99933272 Eh
MP2 Energy -879.20251377 Eh

Report data Creative Commons License
This HTML file Creative Commons License