GENERAL INFO

Title: Se_39_P_1_39_O_P_1_39_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488153
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20OP2Se
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 0

Bond distances

Atom1 Atom2 Distance
C1 H13 1.089968
C1 H15 1.090164
C1 C2 1.525434
C1 H14 1.090441
C2 H17 1.091994
C2 H16 1.091973
C2 P3 1.853358
P3 Se6 2.333036
P3 C4 1.860142
C4 H19 1.092880
C4 C5 1.523503
C4 H18 1.093397
C5 H22 1.090273
C5 H21 1.090632
C5 H20 1.089968
Se6 P7 2.346992
Se6 O12 1.643979
P7 C10 1.858042
P7 C8 1.855352
C8 H23 1.093155
C8 H24 1.091741
C8 C9 1.525015
C9 H26 1.090218
C9 H25 1.090620
C9 H27 1.089993
C10 C11 1.523974
C10 H29 1.094196
C10 H28 1.093024
C11 H32 1.089824
C11 H31 1.090085
C11 H30 1.090109

Total SCF energy

Value Units
Total Energy -3473.64265603 Eh
Nuclear Repulsion 1463.31064471 Eh
Electronic Energy -4936.95330074 Eh
One Electron Energy -7731.74790456 Eh
Two Electron Energy 2794.79460382 Eh
Potential Energy -6941.23048899 Eh
Kinetic Energy 3467.58783296 Eh
Virial Ratio 2.00174612

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.04787 0.28712 0.33499
y 8.96992 -8.05708 0.91284
z 14.26843 -14.18205 0.08638
μ [Debye] 2.48130

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3473.64265603 Eh
Dispersion correction -0.02098914 Eh
Final Single Point Energy -3473.62171812 Eh
Nuclear Repulsion 1463.31064471 Eh

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