GENERAL INFO

Title: /3q-ruphos/3q-ruphos-01-rxt/3q-ruphos-01-rxt-orcasp 3q-ruphos-01-rxt-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4044
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H54BO6PPd
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 1.998832
Pd1 P28 2.232119
Pd1 O8 2.122148
Pd1 O4 2.190192
O2 H3 0.979620
O4 H6 0.978439
O4 B7 1.545423
O5 B7 1.431150
O5 H26 0.971173
B7 O8 1.555579
B7 C9 1.613426
O8 H27 0.987433
C9 C11 1.430253
C9 C10 1.393802
C10 H21 1.101996
C10 C14 1.424935
C11 H19 1.102948
C11 C12 1.387237
C12 H20 1.102222
C12 C13 1.426295
C13 C14 1.443393
C13 C18 1.426221
C14 C15 1.426766
C15 H24 1.101769
C15 C16 1.387288
C16 H25 1.100924
C16 C17 1.422336
C17 C18 1.387556
C17 H22 1.100819
C18 H23 1.101823
P28 C63 1.845850
P28 C46 1.869305
P28 C29 1.876595
C29 H42 1.112590
C29 C30 1.538774
C29 C43 1.537774
C30 H41 1.111413
C30 C31 1.532987
C30 H40 1.106339
C31 H33 1.112603
C31 C34 1.532883
C31 H32 1.109455
C34 C37 1.533695
C34 H35 1.110574
C34 H36 1.113650
C37 H38 1.113320
C37 H39 1.110546
C37 C43 1.538109
C43 H45 1.107590
C43 H44 1.113768
C46 C60 1.543493
C46 H59 1.116256
C46 C47 1.545444
C47 H57 1.105187
C47 C48 1.533756
C47 H58 1.110512
C48 H50 1.114024
C48 H49 1.110431
C48 C51 1.532477
C51 H52 1.110585
C51 H53 1.112812
C51 C54 1.533714
C54 C60 1.534697
C54 H55 1.114654
C54 H56 1.110454
C60 H62 1.107249
C60 H61 1.110787
C63 C64 1.413462
C63 C72 1.418091
C64 C65 1.400323
C64 H71 1.099350
C65 C67 1.402645
C65 H66 1.100424
C67 C69 1.399675
C67 H68 1.100595
C69 H70 1.100245
C69 C72 1.410354
C72 C73 1.492719
C73 C74 1.414502
C73 C92 1.419665
C74 O75 1.360613
C74 C86 1.415773
O75 C76 1.444845
C76 C77 1.523509
C76 H85 1.113612
C76 C81 1.527747
C77 H80 1.107051
C77 H78 1.107647
C77 H79 1.108918
C81 H82 1.106284
C81 H84 1.107989
C81 H83 1.108335
C86 H87 1.096704
C86 C88 1.405467
C88 C89 1.399430
C88 H91 1.100342
C89 C92 1.416519
C89 H90 1.096833
C92 O93 1.347740
O93 C94 1.446254
C94 C100 1.521044
C94 H99 1.112025
C94 C95 1.527378
C95 H96 1.107898
C95 H97 1.108828
C95 H98 1.108430
C100 H103 1.108911
C100 H102 1.108218
C100 H101 1.106803

Solvation input

CPCM Dielectric -0.01819339Eh

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 -2495.60174275 Eh
Nuclear Repulsion 7996.42639923 Eh
Electronic Energy -10492.02814198 Eh
One Electron Energy -19401.15856024 Eh
Two Electron Energy 8909.13041826 Eh
Potential Energy -4903.00480586 Eh
Kinetic Energy 2407.40306311 Eh
Virial Ratio 2.03663644
MP2 Energy -2499.67380399 Eh
Dispersion correction -0.098106306 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.69622 3.03418 1.33797
y -10.41846 11.02639 0.60793
z 105.33514 -103.67838 1.65677
μ [Debye] 5.62916

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.60174275 Eh
CPCM Dielectric -0.01819339 Eh
Nuclear Repulsion 7996.42639923 Eh
MP2 Energy -2499.67380399 Eh
Dispersion correction -0.098106306 Eh

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