GENERAL INFO

Title: Cyanophos_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385440
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 1.912420
P2 O3 1.621735
P2 O5 1.585690
P2 O4 1.596638
O3 C7 1.375171
O4 C13 1.433533
O5 C14 1.439052
N6 C15 1.153694
C7 C8 1.387199
C7 C9 1.386828
C8 C10 1.382896
C8 H16 1.081214
C9 H17 1.081516
C9 C11 1.382160
C10 C12 1.394005
C10 H18 1.081405
C11 C12 1.394624
C11 H19 1.081213
C12 C15 1.424788
C13 H22 1.090030
C13 H20 1.090161
C13 H21 1.086999
C14 H25 1.086351
C14 H23 1.089322
C14 H24 1.088720

Solvation input

CPCM Dielectric -0.02907764Eh

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 -1369.10927419 Eh
Nuclear Repulsion 1231.48811246 Eh
Electronic Energy -2600.59738665 Eh
One Electron Energy -4326.55948074 Eh
Two Electron Energy 1725.96209409 Eh
Potential Energy -2734.07623419 Eh
Kinetic Energy 1364.96696000 Eh
Virial Ratio 2.00303474
Dispersion correction -0.010572259 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.86325 -5.38219 2.48105
y -2.77352 2.67404 -0.09948
z 7.62755 -5.39985 2.22771
μ [Debye] 8.47917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.10927419 Eh
Final Single Point Energy -1369.11984645
CPCM Dielectric -0.02907764 Eh
Nuclear Repulsion 1231.48811246 Eh
Dispersion correction -0.010572259 Eh

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