GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne01-ecrxt/3t-tbujohnphos-6cne01-ecrxt-orcasp 3t_tbujohnphos_6cne01_ecrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5336
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H47BNO4PPd
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 O23 2.126981
Pd1 O17 2.197228
Pd1 O2 1.991147
Pd1 P27 2.274583
O2 H3 0.978983
H4 C8 1.105506
H5 C7 1.107833
H6 C7 1.105097
C7 C14 1.529772
C7 H11 1.109008
C8 H9 1.108382
C8 C13 1.533126
C8 H10 1.107514
H12 C15 1.104985
C13 C14 1.578481
C13 O23 1.458974
C13 C15 1.525964
C14 C22 1.539684
C14 O18 1.428002
C15 H16 1.108665
C15 H24 1.105991
O17 B21 1.538293
O17 H19 0.975786
O18 B21 1.438146
H20 C22 1.107155
B21 O23 1.549598
B21 C75 1.625277
C22 H26 1.107741
C22 H25 1.108063
P27 C28 1.918513
P27 C30 1.926834
P27 C29 1.880388
C28 C35 1.535834
C28 C34 1.536416
C28 C36 1.544310
C29 C59 1.418940
C29 C55 1.427843
C30 C33 1.538969
C30 C31 1.540233
C30 C32 1.535450
C31 H41 1.106704
C31 H42 1.110488
C31 H40 1.105986
C32 H44 1.105723
C32 H45 1.110597
C32 H43 1.107680
C33 H39 1.110541
C33 H38 1.107139
C33 H37 1.106312
C34 H54 1.102067
C34 H52 1.110410
C34 H53 1.105876
C35 H46 1.110117
C35 H48 1.105404
C35 H47 1.101980
C36 H50 1.107642
C36 H51 1.103306
C36 H49 1.110254
C55 C65 1.497694
C55 C56 1.416138
C56 H61 1.100512
C56 C57 1.399435
C57 H63 1.100435
C57 C58 1.399020
C58 H64 1.100271
C58 C59 1.397688
C59 H62 1.097292
C60 C69 1.402930
C60 C65 1.411219
C60 H74 1.100728
C65 C66 1.410932
C66 C67 1.403285
C66 H72 1.098079
C67 H70 1.100555
C67 C68 1.403445
C68 C69 1.403599
C68 H71 1.100385
C69 H73 1.100573
C75 C76 1.394616
C75 C77 1.432891
C76 H87 1.100659
C76 C80 1.423944
C77 H85 1.103565
C77 C78 1.386518
C78 H86 1.101710
C78 C79 1.425978
C79 C84 1.420349
C79 C80 1.443823
C80 C81 1.427684
C81 H89 1.101082
C81 C82 1.382589
C82 H90 1.099160
C82 C83 1.433150
C83 C84 1.398361
C83 C91 1.433590
C84 H88 1.100234
C91 N92 1.174831

Solvation input

CPCM Dielectric -0.02173799Eh

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
B 1.9200
P 2.1200
N 1.8900

Total SCF energy

Value Units
Total Energy -2281.90206066 Eh
Nuclear Repulsion 6628.47593827 Eh
Electronic Energy -8910.37799893 Eh
One Electron Energy -16371.29560608 Eh
Two Electron Energy 7460.91760715 Eh
Potential Energy -4476.27672513 Eh
Kinetic Energy 2194.37466448 Eh
Virial Ratio 2.03988717
MP2 Energy -2285.6102894 Eh
Dispersion correction -0.090812874 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 47.28112 -42.44868 4.83245
y -28.84938 31.29464 2.44526
z 116.63859 -116.59424 0.04435
μ [Debye] 13.76655

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2281.90206066 Eh
CPCM Dielectric -0.02173799 Eh
Nuclear Repulsion 6628.47593827 Eh
MP2 Energy -2285.6102894 Eh
Dispersion correction -0.090812874 Eh

Report data Creative Commons License
This HTML file Creative Commons License