GENERAL INFO

Title: EPN_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384304
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H14NO4PS
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 1.926816
P2 O3 1.642903
P2 C8 1.792765
P2 O4 1.595523
O3 C9 1.367513
O4 C12 1.442322
O5 N7 1.210313
O6 N7 1.209965
N7 C18 1.449718
C8 C10 1.392176
C8 C11 1.394655
C9 C16 1.388294
C9 C15 1.388757
C10 H22 1.080925
C10 C13 1.387918
C11 C14 1.385068
C11 H23 1.083004
C12 H25 1.090872
C12 H24 1.088586
C12 C21 1.506842
C13 C17 1.387199
C13 H26 1.081707
C14 C17 1.389383
C14 H27 1.081720
C15 H28 1.080360
C15 C19 1.381928
C16 C20 1.381649
C16 H29 1.081424
C17 H30 1.081994
C18 C19 1.387607
C18 C20 1.387952
C19 H31 1.080004
C20 H32 1.080071
C21 H35 1.090581
C21 H33 1.090411
C21 H34 1.089760

Solvation input

CPCM Dielectric -0.02829830Eh

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 -1637.20751546 Eh
Nuclear Repulsion 1954.28551885 Eh
Electronic Energy -3591.49303430 Eh
One Electron Energy -6130.19264127 Eh
Two Electron Energy 2538.69960697 Eh
Potential Energy -3269.30122122 Eh
Kinetic Energy 1632.09370576 Eh
Virial Ratio 2.00313328
Dispersion correction -0.017725771 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.98074 -9.02267 2.95807
y 5.40880 -5.38082 0.02798
z 4.81248 -3.46879 1.34369
μ [Debye] 8.25849

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1637.20751546 Eh
Final Single Point Energy -1637.22524123
CPCM Dielectric -0.0282983 Eh
Nuclear Repulsion 1954.28551885 Eh
Dispersion correction -0.017725771 Eh

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