GENERAL INFO

Title: C_38_R_1_38_R_1_38_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487160
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H11P
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 2

Bond distances

Atom1 Atom2 Distance
C1 H7 1.087547
C1 P2 1.592368
P2 C5 1.924739
P2 C3 1.921583
C3 H9 1.091154
C3 C4 1.509843
C3 H8 1.096008
C4 H12 1.088280
C4 H11 1.088034
C4 H10 1.099805
C5 H13 1.091009
C5 H14 1.096205
C5 C6 1.508434
C6 H15 1.088157
C6 H16 1.099972
C6 H17 1.088055

Total SCF energy

Value Units
Total Energy -536.76936830 Eh
Nuclear Repulsion 288.81073276 Eh
Electronic Energy -825.58010106 Eh
One Electron Energy -1285.45895891 Eh
Two Electron Energy 459.87885785 Eh
Potential Energy -1071.50292648 Eh
Kinetic Energy 534.73355818 Eh
Virial Ratio 2.00380715

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.40230 0.47117 0.06888
y -6.45674 7.65076 1.19401
z 0.43277 -0.50163 -0.06886
μ [Debye] 3.04502

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -536.7693683 Eh
Dispersion correction -0.0080167 Eh
Final Single Point Energy -536.76127408 Eh
Nuclear Repulsion 288.81073276 Eh

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