GENERAL INFO

Title: S_21_P_1_21_O_P_1_21_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487434
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16N2OS
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
N1 C2 1.453975
N1 H11 1.014350
N1 S4 1.716271
C2 H13 1.092196
C2 H12 1.091589
C2 C3 1.523240
C3 H15 1.090452
C3 H14 1.090386
C3 H16 1.091240
S4 N5 1.674947
S4 O10 1.477963
N5 C6 1.454573
N5 C8 1.457127
C6 H17 1.092656
C6 C7 1.522991
C6 H18 1.092539
C7 H21 1.090466
C7 H20 1.090026
C7 H19 1.089715
C8 H23 1.094131
C8 C9 1.519005
C8 H22 1.089375
C9 H26 1.089443
C9 H25 1.090912
C9 H24 1.090513

Total SCF energy

Value Units
Total Energy -819.65766915 Eh
Nuclear Repulsion 722.09718314 Eh
Electronic Energy -1541.75485230 Eh
One Electron Energy -2556.53356740 Eh
Two Electron Energy 1014.77871511 Eh
Potential Energy -1637.79125284 Eh
Kinetic Energy 818.13358369 Eh
Virial Ratio 2.00186288
MP2 Energy -820.66460625 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.63229 3.73499 0.10270
y -2.20465 1.94522 -0.25943
z 9.31363 -7.91282 1.40081
μ [Debye] 3.63052

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.65766915 Eh
Dispersion correction -0.01647019 Eh
Final Single Point Energy -820.68107644 Eh
Nuclear Repulsion 722.09718314 Eh
MP2 Energy -820.66460625 Eh

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