GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne04-ts-ec1-ec2/3t-tbujohnphos-6cne04-ts-ec1-ec2-orcasp 3t_tbujohnphos_6cne04_ts_ec1_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5330
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 O2 2.022335
Pd1 O17 2.130962
Pd1 C75 2.148828
Pd1 P27 2.287175
O2 H3 0.979062
H4 C8 1.107303
H5 C7 1.108576
H6 C7 1.105432
C7 H11 1.108730
C7 C14 1.527947
C8 H10 1.107721
C8 H9 1.108193
C8 C13 1.537773
H12 C15 1.108842
C13 O23 1.440108
C13 C15 1.527707
C13 C14 1.583651
C14 C22 1.534790
C14 O18 1.446993
C15 H24 1.105244
C15 H16 1.107865
O17 H19 0.979131
O17 B21 1.493620
O18 B21 1.424768
H20 C22 1.107590
B21 C75 1.935546
B21 O23 1.421006
C22 H25 1.105676
C22 H26 1.107756
P27 C30 1.932216
P27 C29 1.879033
P27 C28 1.918270
C28 C34 1.545989
C28 C35 1.535722
C28 C36 1.534921
C29 C55 1.424813
C29 C59 1.421063
C30 C33 1.541161
C30 C32 1.538654
C30 C31 1.536306
C31 H42 1.107507
C31 H40 1.104907
C31 H41 1.110743
C32 H44 1.106349
C32 H45 1.107325
C32 H43 1.110708
C33 H38 1.110844
C33 H39 1.105776
C33 H37 1.106823
C34 H52 1.104407
C34 H53 1.110374
C34 H54 1.109076
C35 H46 1.105916
C35 H48 1.110417
C35 H47 1.103146
C36 H50 1.101178
C36 H51 1.102321
C36 H49 1.110450
C55 C60 1.498889
C55 C56 1.417779
C56 C57 1.398448
C56 H61 1.100569
C57 H63 1.100480
C57 C58 1.400785
C58 H64 1.099982
C58 C59 1.398037
C59 H62 1.103039
C60 C69 1.410382
C60 C65 1.411429
C65 H72 1.100770
C65 C66 1.402839
C66 C67 1.403507
C66 H73 1.100575
C67 H70 1.100425
C67 C68 1.403386
C68 C69 1.403640
C68 H71 1.100585
C69 H74 1.098356
C75 C77 1.443082
C75 C76 1.399451
C76 C80 1.418787
C76 H87 1.096720
C77 C78 1.383326
C77 H85 1.101172
C78 C79 1.429389
C78 H86 1.101287
C79 C80 1.443235
C79 C84 1.418640
C80 C81 1.427970
C81 H89 1.101384
C81 C82 1.383133
C82 H90 1.099152
C82 C83 1.433132
C83 C91 1.433407
C83 C84 1.400241
C84 H88 1.100054
C91 N92 1.174746

Solvation input

CPCM Dielectric -0.02006078Eh

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 -2281.87204536 Eh
Nuclear Repulsion 6763.98825037 Eh
Electronic Energy -9045.86029572 Eh
One Electron Energy -16642.77067372 Eh
Two Electron Energy 7596.91037800 Eh
Potential Energy -4476.25387229 Eh
Kinetic Energy 2194.38182693 Eh
Virial Ratio 2.03987010
MP2 Energy -2285.59068847 Eh
Dispersion correction -0.091477991 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 73.64793 -72.40773 1.24020
y -96.79574 97.92221 1.12647
z -66.15365 64.79399 -1.35967
μ [Debye] 5.48448

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2281.87204536 Eh
CPCM Dielectric -0.02006078 Eh
Nuclear Repulsion 6763.98825037 Eh
MP2 Energy -2285.59068847 Eh
Dispersion correction -0.091477991 Eh

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