GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne14-et1/3t-tbujohnphos-6cne14-et1-orcasp 3t_tbujohnphos_6cne14_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5316
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 C75 2.329705
Pd1 O17 2.090891
Pd1 P27 2.355578
Pd1 O2 1.992683
O2 H3 0.978688
H4 C8 1.107864
H5 C7 1.108376
H6 C7 1.105837
C7 H11 1.109104
C7 C14 1.528367
C8 H9 1.108305
C8 C13 1.538896
C8 H10 1.106602
H12 C15 1.105597
C13 C15 1.528393
C13 O23 1.435196
C13 C14 1.583752
C14 C22 1.537903
C14 O18 1.435433
C15 H24 1.108531
C15 H16 1.109075
O17 B21 1.576975
O17 H19 0.982223
O18 B21 1.449594
H20 C22 1.108376
B21 O23 1.442463
B21 C75 1.632767
C22 H25 1.107765
C22 H26 1.107796
P27 C29 1.851596
P27 C28 1.937653
P27 C30 1.929640
C28 C34 1.538896
C28 C36 1.544526
C28 C35 1.541969
C29 C55 1.424408
C29 C59 1.414237
C30 C31 1.538279
C30 C33 1.539433
C30 C32 1.538976
C31 H40 1.111043
C31 H41 1.107744
C31 H42 1.108319
C32 H45 1.107852
C32 H44 1.102620
C32 H43 1.110606
C33 H39 1.110663
C33 H38 1.101919
C33 H37 1.107332
C34 H54 1.110549
C34 H53 1.106369
C34 H52 1.106346
C35 H47 1.105987
C35 H46 1.111092
C35 H48 1.106609
C36 H49 1.107288
C36 H50 1.110593
C36 H51 1.104669
C55 C56 1.413084
C55 C60 1.496431
C56 C57 1.399606
C56 H61 1.100468
C57 H63 1.100408
C57 C58 1.401165
C58 H64 1.100252
C58 C59 1.400144
C59 H62 1.097241
C60 C65 1.414292
C60 C69 1.409507
C65 H72 1.099086
C65 C66 1.405029
C66 H73 1.099843
C66 C67 1.404049
C67 H70 1.100405
C67 C68 1.405348
C68 H71 1.100627
C68 C69 1.405325
C69 H74 1.099502
C75 C77 1.440862
C75 C76 1.418104
C76 C80 1.439658
C76 H87 1.101478
C77 H85 1.100806
C77 C78 1.378069
C78 H86 1.101570
C78 C79 1.437728
C79 C84 1.417831
C79 C80 1.440837
C80 C81 1.421113
C81 C82 1.386573
C81 H89 1.100367
C82 H90 1.098975
C82 C83 1.427845
C83 C91 1.433716
C83 C84 1.401407
C84 H88 1.099985
C91 N92 1.174485

Solvation input

CPCM Dielectric -0.02002806Eh

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 -2281.90093224 Eh
Nuclear Repulsion 6776.15728194 Eh
Electronic Energy -9058.05821418 Eh
One Electron Energy -16668.14006318 Eh
Two Electron Energy 7610.08184899 Eh
Potential Energy -4476.33494519 Eh
Kinetic Energy 2194.43401295 Eh
Virial Ratio 2.03985853
MP2 Energy -2285.6138749 Eh
Dispersion correction -0.091440704 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.73032 13.52873 1.79841
y 59.51354 -56.59102 2.92252
z 28.46929 -28.44171 0.02758
μ [Debye] 8.72253

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2281.90093224 Eh
CPCM Dielectric -0.02002806 Eh
Nuclear Repulsion 6776.15728194 Eh
MP2 Energy -2285.6138749 Eh
Dispersion correction -0.091440704 Eh

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