GENERAL INFO

Title: SP_E3-flat_M06
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114565
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: C10H18AuNO2P
Calculation type: Single point
Method: DFT ( m06 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
P1 Au2 2.368984
P1 C3 1.834124
P1 C11 1.834199
P1 C7 1.834978
Au2 C15 2.024791
C3 H5 1.094737
C3 H4 1.093522
C3 H6 1.093549
C7 H10 1.093533
C7 H8 1.093558
C7 H9 1.094710
C11 H12 1.093496
C11 H13 1.094729
C11 H14 1.093515
C15 C18 1.483799
C15 C16 1.481324
C16 H31 1.106482
C16 H17 1.098324
C16 C26 1.541157
C18 H20 1.103728
C18 C32 1.530914
C18 H19 1.099384
N21 C22 1.471570
N21 C32 1.447520
N21 C26 1.468579
C22 H23 1.100953
C22 H25 1.092704
C22 H24 1.092899
C26 H27 1.089541
C26 C28 1.542335
C28 O29 1.204251
C28 O30 1.361896
O30 C32 1.476204
C32 H33 1.089081

Solvation input

CPCM Dielectric -0.08644099226949Eh

Parameters:
Epsilon 8.9300
Refrac 1.4242
Epsilon function type CPCM

Radii (Å):
P 2.1200
Au 2.1700
C 1.8500
H 1.2000
N 1.8900
O 2.1140

Total SCF energy

Value Units
Total Energy -1073.91589720635807 Eh
Nuclear Repulsion 1289.95019923518043 Eh
Electronic Energy -2363.77646565103032 Eh
One Electron Energy -4066.96249398717100 Eh
Two Electron Energy 1703.18602833614068 Eh
Potential Energy -2053.58171835788835 Eh
Kinetic Energy 979.66582115153051 Eh
Virial Ratio 2.09620635324813

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 8.322352763 -10.215908118 -1.893555355
y 4.634534003 -5.409943722 -0.775409719
z 131.808712722 -134.024788556 -2.216075834
μ [Debye] 7.666715136

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.91589721 Eh
Final Single Point Energy -1073.91589721 Eh
CPCM Dielectric -0.08644099 Eh
Nuclear Repulsion 1289.95019924 Eh

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