GENERAL INFO

Title: C_39_R_1_39_R_1_39_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487173
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H20P2
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 H12 1.087967
C1 H13 1.088581
C1 C2 1.522233
C1 H14 1.087968
C2 P3 1.805024
C2 H16 1.096374
C2 H15 1.096441
P3 C6 1.603483
P3 C4 1.806884
C4 H17 1.091107
C4 H18 1.095914
C4 C5 1.532715
C5 H21 1.089058
C5 H19 1.088017
C5 H20 1.088371
C6 P7 1.603430
P7 C8 1.806995
P7 C10 1.804924
C8 H23 1.095805
C8 C9 1.533302
C8 H22 1.091231
C9 H24 1.088907
C9 H25 1.088049
C9 H26 1.088432
C10 H28 1.096632
C10 H27 1.096254
C10 C11 1.522486
C11 H29 1.087950
C11 H30 1.088601
C11 H31 1.088039

Total SCF energy

Value Units
Total Energy -1035.36516319 Eh
Nuclear Repulsion 829.37920340 Eh
Electronic Energy -1864.74436658 Eh
One Electron Energy -3035.99207646 Eh
Two Electron Energy 1171.24770988 Eh
Potential Energy -2069.12689481 Eh
Kinetic Energy 1033.76173163 Eh
Virial Ratio 2.00155106
MP2 Energy -1036.33384836 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00392 -0.00167 0.00226
y -0.64190 0.76474 0.12284
z -0.22960 0.26618 0.03657
μ [Debye] 0.32584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1035.36516319 Eh
Dispersion correction -0.02263059 Eh
Final Single Point Energy -1036.35647895 Eh
Nuclear Repulsion 829.3792034 Eh
MP2 Energy -1036.33384836 Eh

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