GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-21-t4/3h-ptbu3-21-t4-orcasp 3h-ptbu3-21-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4624
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C22H37O2PPd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Pd1 O4 2.020174
Pd1 O2 2.025379
Pd1 P24 2.309447
O2 H3 0.977798
O4 H6 0.975158
H5 C7 1.099309
C7 C8 1.404845
C7 C9 1.427254
C8 C12 1.436058
C8 H19 1.099572
C9 C10 1.381073
C9 H17 1.099825
C10 H18 1.101072
C10 C11 1.432146
C11 C16 1.423684
C11 C12 1.440697
C12 C13 1.422239
C13 H22 1.101166
C13 C14 1.389693
C14 H23 1.100499
C14 C15 1.419124
C15 H20 1.100545
C15 C16 1.389223
C16 H21 1.101141
P24 C51 1.949176
P24 C38 1.949763
P24 C25 1.934714
C25 C30 1.540762
C25 C26 1.540937
C25 C34 1.539949
C26 H29 1.100989
C26 H28 1.111173
C26 H27 1.105866
C30 H32 1.105024
C30 H33 1.110287
C30 H31 1.108000
C34 H37 1.111091
C34 H35 1.105211
C34 H36 1.104821
C38 C47 1.538678
C38 C39 1.542095
C38 C43 1.544523
C39 H40 1.111040
C39 H41 1.109393
C39 H42 1.105655
C43 H45 1.111031
C43 H46 1.104416
C43 H44 1.107263
C47 H50 1.105719
C47 H48 1.110872
C47 H49 1.106445
C51 C52 1.547228
C51 C56 1.542857
C51 C60 1.540551
C52 H54 1.102439
C52 H55 1.111394
C52 H53 1.110478
C56 H59 1.110081
C56 H57 1.108759
C56 H58 1.105311
C60 H63 1.111212
C60 H62 1.103178
C60 H61 1.106289

Solvation input

CPCM Dielectric -0.01247072Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -1476.41717723 Eh
Nuclear Repulsion 3136.76495428 Eh
Electronic Energy -4613.18213150 Eh
One Electron Energy -8314.07008071 Eh
Two Electron Energy 3700.88794920 Eh
Potential Energy -2868.59494837 Eh
Kinetic Energy 1392.17777115 Eh
Virial Ratio 2.06050909
MP2 Energy -1478.73653943 Eh
Dispersion correction -0.056736072 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 47.96839 -47.20804 0.76036
y -33.89774 33.65862 -0.23912
z -54.57939 53.30622 -1.27317
μ [Debye] 3.81801

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1476.41717723 Eh
CPCM Dielectric -0.01247072 Eh
Nuclear Repulsion 3136.76495428 Eh
MP2 Energy -1478.73653943 Eh
Dispersion correction -0.056736072 Eh

Report data Creative Commons License
This HTML file Creative Commons License