GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne12-etrxt/3t-tbujohnphos-6cne12-etrxt-orcasp 3t_tbujohnphos_6cne12_etrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5320
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 2.188914
Pd1 O17 2.126866
Pd1 P27 2.265336
Pd1 O2 1.987562
O2 H3 0.981348
H4 C8 1.103933
H5 C7 1.108387
H6 C7 1.109720
C7 H11 1.107904
C7 C14 1.541214
C8 C13 1.523494
C8 H9 1.106298
C8 H10 1.108847
H12 C15 1.107541
C13 C15 1.534343
C13 O23 1.460270
C13 C14 1.579640
C14 C22 1.529999
C14 O18 1.434009
C15 H16 1.106379
C15 H24 1.107344
O17 B21 1.570780
O17 H19 0.976938
O18 B21 1.440203
H20 C22 1.104975
B21 C75 1.609976
B21 O23 1.519346
C22 H25 1.108829
C22 H26 1.107978
P27 C30 1.924592
P27 C28 1.942404
P27 C29 1.855613
C28 C34 1.541064
C28 C35 1.542575
C28 C36 1.538370
C29 C55 1.424187
C29 C59 1.416083
C30 C32 1.541112
C30 C31 1.540468
C30 C33 1.538389
C31 H42 1.110002
C31 H40 1.106747
C31 H41 1.106367
C32 H43 1.110743
C32 H44 1.106065
C32 H45 1.108544
C33 H38 1.104068
C33 H39 1.110835
C33 H37 1.106244
C34 H53 1.106409
C34 H52 1.110805
C34 H54 1.107636
C35 H48 1.105615
C35 H47 1.110659
C35 H46 1.107227
C36 H49 1.106372
C36 H51 1.110555
C36 H50 1.106275
C55 C56 1.416231
C55 C60 1.489754
C56 H61 1.100216
C56 C57 1.397604
C57 C58 1.401283
C57 H63 1.100404
C58 C59 1.398840
C58 H64 1.100199
C59 H62 1.095995
C60 C69 1.410350
C60 C65 1.413202
C65 C66 1.404220
C65 H72 1.101106
C66 C67 1.403369
C66 H73 1.100641
C67 C68 1.402613
C67 H70 1.099914
C68 C69 1.402101
C68 H71 1.098563
C69 H74 1.096819
C75 C76 1.393234
C75 C77 1.429784
C76 H87 1.100340
C76 C80 1.422932
C77 H85 1.101319
C77 C78 1.386421
C78 H86 1.101704
C78 C79 1.427000
C79 C84 1.420275
C79 C80 1.443648
C80 C81 1.427981
C81 H89 1.101478
C81 C82 1.382678
C82 C83 1.433146
C82 H90 1.099142
C83 C91 1.433373
C83 C84 1.398598
C84 H88 1.100281
C91 N92 1.174898

Solvation input

CPCM Dielectric -0.02253714Eh

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 -2281.91536384 Eh
Nuclear Repulsion 6648.53482255 Eh
Electronic Energy -8930.45018640 Eh
One Electron Energy -16412.41705805 Eh
Two Electron Energy 7481.96687165 Eh
Potential Energy -4476.32130463 Eh
Kinetic Energy 2194.40594078 Eh
Virial Ratio 2.03987841
MP2 Energy -2285.62233785 Eh
Dispersion correction -0.090848532 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.62851 -6.72087 -3.09236
y 38.52009 -42.40682 -3.88672
z -6.57954 4.21310 -2.36644
μ [Debye] 13.98436

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2281.91536384 Eh
CPCM Dielectric -0.02253714 Eh
Nuclear Repulsion 6648.53482255 Eh
MP2 Energy -2285.62233785 Eh
Dispersion correction -0.090848532 Eh

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