GENERAL INFO

Title: C_38_R_1_38_R_1_38_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487161
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H11P
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 H7 1.087548
C1 P2 1.592367
P2 C5 1.924739
P2 C3 1.921584
C3 H9 1.091154
C3 C4 1.509843
C3 H8 1.096008
C4 H12 1.088280
C4 H11 1.088035
C4 H10 1.099805
C5 H13 1.091008
C5 H14 1.096206
C5 C6 1.508434
C6 H15 1.088157
C6 H16 1.099973
C6 H17 1.088056

Total SCF energy

Value Units
Total Energy -536.73799126 Eh
Nuclear Repulsion 293.66281634 Eh
Electronic Energy -830.40080761 Eh
One Electron Energy -1295.33819079 Eh
Two Electron Energy 464.93738318 Eh
Potential Energy -1072.67402451 Eh
Kinetic Energy 535.93603324 Eh
Virial Ratio 2.00149637
MP2 Energy -537.24733686 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.40230 0.48357 0.08127
y -6.45674 7.80468 1.34793
z 0.43277 -0.51320 -0.08042
μ [Debye] 3.43848

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -536.73799126 Eh
Dispersion correction -0.01015918 Eh
Final Single Point Energy -537.25749604 Eh
Nuclear Repulsion 293.66281634 Eh
MP2 Energy -537.24733686 Eh

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