GENERAL INFO

Title: Se_32_P_1_32_O_P_1_32_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488070
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12N2OSe
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 0

Bond distances

Atom1 Atom2 Distance
O1 Se2 1.601835
Se2 N3 1.871077
Se2 N9 1.832498
N3 C4 1.397422
N3 C8 1.398434
C4 H15 1.082717
C4 C5 1.330208
C5 H16 1.082017
C5 C6 1.498296
C6 C7 1.498957
C6 H18 1.096947
C6 H17 1.097234
C7 C8 1.330576
C7 H19 1.081856
C8 H20 1.080877
N9 C10 1.396274
N9 C14 1.397909
C10 C11 1.329247
C10 H21 1.083505
C11 C12 1.499759
C11 H22 1.081618
C12 H24 1.097315
C12 H23 1.096573
C12 C13 1.500117
C13 H25 1.081723
C13 C14 1.329241
C14 H26 1.080860

Total SCF energy

Value Units
Total Energy -2972.08420591 Eh
Nuclear Repulsion 1296.55611393 Eh
Electronic Energy -4268.64031984 Eh
One Electron Energy -6696.22677272 Eh
Two Electron Energy 2427.58645288 Eh
Potential Energy -5941.02266300 Eh
Kinetic Energy 2968.93845709 Eh
Virial Ratio 2.00105955
MP2 Energy -2973.54329442 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.78315 0.80245 0.01931
y -12.74718 13.24929 0.50211
z 20.66084 -19.44932 1.21152
μ [Debye] 3.33380

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2972.08420591 Eh
Dispersion correction -0.0231882 Eh
Final Single Point Energy -2973.56648262 Eh
Nuclear Repulsion 1296.55611393 Eh
MP2 Energy -2973.54329442 Eh

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