GENERAL INFO

Title: Cyanophos_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385436
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H10NO3PS
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 P2 1.915451
P2 O3 1.621071
P2 O5 1.588619
P2 O4 1.590190
O3 C7 1.375791
O4 C13 1.434604
O5 C14 1.433493
N6 C15 1.153755
C7 C9 1.386725
C7 C8 1.386819
C8 H16 1.081614
C8 C10 1.382459
C9 H17 1.081151
C9 C11 1.382689
C10 C12 1.394380
C10 H18 1.081264
C11 C12 1.394446
C11 H19 1.081319
C12 C15 1.425016
C13 H21 1.089987
C13 H22 1.090345
C13 H20 1.086528
C14 H23 1.086754
C14 H24 1.089903
C14 H25 1.090193

Solvation input

CPCM Dielectric -0.02603374Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1369.10947691 Eh
Nuclear Repulsion 1230.19745919 Eh
Electronic Energy -2599.30693610 Eh
One Electron Energy -4324.15183801 Eh
Two Electron Energy 1724.84490191 Eh
Potential Energy -2734.08691195 Eh
Kinetic Energy 1364.97743505 Eh
Virial Ratio 2.00302719
Dispersion correction -0.010224775 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.08209 -6.33040 2.75168
y -1.10302 0.95232 -0.15070
z 1.88857 -0.74180 1.14677
μ [Debye] 7.58699

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.10947691 Eh
Final Single Point Energy -1369.11970168
CPCM Dielectric -0.02603374 Eh
Nuclear Repulsion 1230.19745919 Eh
Dispersion correction -0.010224775 Eh

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