GENERAL INFO

Title: C_37_R_1_37_R_1_37_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487148
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12P2
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 P2 1.786222
C1 H10 1.093234
C1 H8 1.088318
C1 H9 1.093942
P2 C3 1.601950
P2 C7 1.785910
C3 P4 1.601968
P4 C5 1.786723
P4 C6 1.786336
C5 H11 1.093648
C5 H13 1.093459
C5 H12 1.088369
C6 H16 1.088277
C6 H14 1.093601
C6 H15 1.093715
C7 H18 1.088273
C7 H19 1.093606
C7 H17 1.093720

Total SCF energy

Value Units
Total Energy -878.50651282 Eh
Nuclear Repulsion 437.99293804 Eh
Electronic Energy -1316.49945086 Eh
One Electron Energy -2051.84071571 Eh
Two Electron Energy 735.34126485 Eh
Potential Energy -1754.26728056 Eh
Kinetic Energy 875.76076773 Eh
Virial Ratio 2.00313527

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00338 -0.00144 0.00194
y 0.02937 -0.02111 0.00826
z 0.00777 -0.00906 -0.00129
μ [Debye] 0.02182

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -878.50651282 Eh
Dispersion correction -0.00939394 Eh
Final Single Point Energy -878.49921749 Eh
Nuclear Repulsion 437.99293804 Eh

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