GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee06-ec2-h2o/3t-tbujohnphos-6omee06-ec2-h2o-orcasp 3t_tbujohnphos_6omee06_ec2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5252
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H52BO6PPd
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 O2 2.157021
Pd1 C78 1.983667
Pd1 O25 2.262768
Pd1 P30 2.284207
O2 B4 1.507515
O2 H3 1.004679
B4 O20 1.481332
B4 O25 1.528331
B4 O10 1.431284
H5 C6 1.105745
C6 H8 1.108136
C6 H7 1.109228
C6 C12 1.529328
H9 C11 1.108725
O10 C12 1.433499
C11 C12 1.538905
C11 H13 1.107097
C11 H15 1.107638
C12 C18 1.584151
H14 C17 1.106491
H16 C17 1.108005
C17 H22 1.108450
C17 C18 1.536141
C18 O20 1.442280
C18 C21 1.527930
H19 C21 1.109574
C21 H24 1.106193
C21 H23 1.108674
O25 H26 0.976412
O27 H29 0.978072
O27 H28 0.999390
P30 C60 1.925987
P30 C70 1.878465
P30 C55 1.933986
H31 C32 1.100551
C32 C35 1.402745
C32 C36 1.403472
H33 C35 1.100581
H34 C36 1.100445
C35 C37 1.411627
C36 C38 1.403120
C37 C39 1.410181
C37 C40 1.499536
C38 C39 1.403654
C38 H41 1.100591
C39 H44 1.098015
C40 C70 1.425376
C40 C43 1.417271
H42 C43 1.100568
C43 C76 1.398233
H45 C47 1.110185
H46 C47 1.108030
C47 C55 1.538017
C47 H48 1.106769
H49 C51 1.107615
H50 C51 1.110374
C51 C60 1.545098
C51 H52 1.105212
H53 C56 1.103316
H54 C56 1.110919
C55 C58 1.541316
C55 C56 1.534973
C56 H62 1.106833
H57 C58 1.106664
C58 H63 1.105131
C58 H64 1.111026
H59 C61 1.103697
C60 C61 1.536044
C60 C65 1.537742
C61 H69 1.110419
C61 H67 1.106665
C65 H66 1.103222
C65 H72 1.110647
C65 H68 1.101400
C70 C73 1.422196
H71 C73 1.105018
C73 C74 1.398244
C74 H75 1.100515
C74 C76 1.400509
C76 H77 1.100492
C78 C79 1.393673
C78 C80 1.429996
C79 H90 1.101983
C79 C83 1.427648
C80 H88 1.099222
C80 C81 1.389791
C81 H89 1.101966
C81 C82 1.427064
C82 C87 1.418588
C82 C83 1.444004
C83 C84 1.423288
C84 H92 1.101250
C84 C85 1.387850
C85 H93 1.098248
C85 C86 1.427229
C86 O94 1.364334
C86 C87 1.394978
C87 H91 1.100050
O94 C95 1.413300
C95 H97 1.113599
C95 H98 1.113749
C95 H96 1.106080

Solvation input

CPCM Dielectric -0.01948653Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2380.42349533 Eh
Nuclear Repulsion 6972.66982215 Eh
Electronic Energy -9353.09331748 Eh
One Electron Energy -17199.42007891 Eh
Two Electron Energy 7846.32676143 Eh
Potential Energy -4673.11886196 Eh
Kinetic Energy 2292.69536664 Eh
Virial Ratio 2.03826419
MP2 Energy -2384.29646402 Eh
Dispersion correction -0.091390622 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 53.94320 -50.66963 3.27357
y -8.56566 10.06494 1.49928
z -62.12524 62.12237 -0.00287
μ [Debye] 9.15193

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.42349533 Eh
CPCM Dielectric -0.01948653 Eh
Nuclear Repulsion 6972.66982215 Eh
MP2 Energy -2384.29646402 Eh
Dispersion correction -0.091390622 Eh

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