GENERAL INFO

Title: /2g-pcy3/2g-pcy3-79-ts-hc3-pd0boh3 2g-pcy3-79-ts-hc3-pd0boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1777
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C38H50BO3PPd
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 C2 2.037003
Pd1 C19 2.062038
Pd1 P43 2.349265
C2 C4 1.434205
C2 C3 1.401569
C3 H14 1.101652
C3 C7 1.422364
C4 C5 1.385510
C4 H12 1.100312
C5 C6 1.426529
C5 H13 1.101994
C6 C11 1.423736
C6 C7 1.445004
C7 C8 1.428684
C8 C9 1.386920
C8 H17 1.102022
C9 H18 1.100904
C9 C10 1.422117
C10 H15 1.100494
C10 C11 1.388558
C11 H16 1.101727
C19 C20 1.431573
C19 C34 1.396616
C20 C22 1.385816
C20 H21 1.101302
C22 C24 1.426792
C22 H23 1.101986
C24 C32 1.424383
C24 C25 1.444763
C25 C34 1.424224
C25 C26 1.427564
C26 H31 1.101627
C26 C27 1.386924
C27 C28 1.421833
C27 H30 1.100829
C28 C32 1.388079
C28 H29 1.100631
C32 H33 1.101614
C34 H35 1.102772
O36 B37 1.389130
O36 H42 0.973105
B37 O40 1.368822
B37 O38 1.373214
O38 H39 0.973612
O40 H41 0.999639
P43 C61 1.886058
P43 C78 1.889983
P43 C44 1.876652
C44 C45 1.535964
C44 H57 1.113004
C44 C58 1.540569
C45 H47 1.112794
C45 H46 1.110498
C45 C48 1.537296
C48 H49 1.110464
C48 C51 1.534623
C48 H50 1.113306
C51 H52 1.110254
C51 H56 1.113693
C51 C53 1.535093
C53 H54 1.113967
C53 C58 1.534414
C53 H55 1.110337
C58 H60 1.111309
C58 H59 1.112852
C61 H77 1.113971
C61 C74 1.541678
C61 C62 1.541691
C62 H63 1.108520
C62 C65 1.534910
C62 H64 1.111040
C65 H66 1.110492
C65 C67 1.531982
C65 H73 1.113561
C67 H68 1.114040
C67 H72 1.110180
C67 C69 1.531717
C69 C74 1.534977
C69 H70 1.110436
C69 H71 1.113599
C74 H76 1.108432
C74 H75 1.111764
C78 C79 1.544159
C78 H94 1.115267
C78 C91 1.541426
C79 H80 1.107370
C79 C82 1.534044
C79 H81 1.111396
C82 C84 1.532219
C82 H83 1.110499
C82 H90 1.114078
C84 C86 1.531925
C84 H89 1.110405
C84 H85 1.112219
C86 H87 1.114039
C86 H88 1.110282
C86 C91 1.535820
C91 H92 1.110471
C91 H93 1.108087

Solvation input

CPCM Dielectric -0.01659227Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2192.05819932 Eh
Nuclear Repulsion 6328.95678736 Eh
Electronic Energy -8521.01498668 Eh
One Electron Energy -15652.45587271 Eh
Two Electron Energy 7131.44088603 Eh
Potential Energy -4297.10785866 Eh
Kinetic Energy 2105.04965934 Eh
Virial Ratio 2.04133325
MP2 Energy -2195.66855627 Eh
Dispersion correction -0.086596693 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 81.91530 -80.85142 1.06388
y -1.95031 3.77062 1.82031
z 36.32847 -35.97088 0.35760
μ [Debye] 5.43567

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2192.05819932 Eh
CPCM Dielectric -0.01659227 Eh
Nuclear Repulsion 6328.95678736 Eh
MP2 Energy -2195.66855627 Eh
Dispersion correction -0.086596693 Eh

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