GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee07-ts-ec2-ec3/3e-pcy3-6omee07-ts-ec2-ec3-orcasp 3e_pcy3_6omee07_ts_ec2_ec3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5696
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H58BO6PPd
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 O25 2.193973
Pd1 C35 1.973313
Pd1 P46 2.232914
O2 B4 1.492392
O2 H3 0.973674
B4 O25 1.527360
B4 O10 1.439354
B4 O20 1.476636
H5 C6 1.107886
C6 H8 1.107605
C6 H7 1.108490
C6 C12 1.539203
H9 C11 1.105690
O10 C12 1.430780
C11 C12 1.529062
C11 H15 1.109156
C11 H13 1.108287
C12 C18 1.584428
H14 C17 1.108884
H16 C17 1.108618
C17 C18 1.527341
C17 H22 1.105748
C18 O20 1.438453
C18 C21 1.537100
H19 C21 1.106543
C21 H23 1.108562
C21 H24 1.107999
O25 H26 0.975127
O27 H28 0.977448
O27 H29 1.002477
H30 C32 1.100133
H31 C33 1.102219
C32 C33 1.389543
C32 C35 1.428992
C33 C36 1.425585
H34 C37 1.098682
C35 C38 1.394614
C36 C37 1.427194
C36 C39 1.440732
C37 C40 1.393254
C38 C39 1.426777
C38 H41 1.100811
C39 C42 1.428582
C40 O98 1.363717
C40 C43 1.428487
C42 H44 1.101561
C42 C43 1.381495
C43 H45 1.099776
P46 C81 1.870492
P46 C47 1.876005
P46 C64 1.869305
C47 C48 1.540679
C47 H60 1.113617
C47 C61 1.540075
C48 H58 1.110216
C48 C49 1.533693
C48 H59 1.113393
C49 C52 1.532382
C49 H50 1.110230
C49 H51 1.113635
C52 H53 1.110136
C52 C55 1.532449
C52 H54 1.113023
C55 C61 1.535597
C55 H56 1.113990
C55 H57 1.109987
C61 H63 1.109655
C61 H62 1.111261
C64 H77 1.114057
C64 C78 1.540990
C64 C65 1.538104
C65 C68 1.537131
C65 H66 1.109968
C65 H67 1.111756
C68 C71 1.534213
C68 H70 1.113380
C68 H69 1.110303
C71 C74 1.534628
C71 H73 1.110107
C71 H72 1.113561
C74 H75 1.113997
C74 H76 1.109912
C74 C78 1.534495
C78 H80 1.111018
C78 H79 1.109782
C81 C95 1.538967
C81 C82 1.539583
C81 H94 1.112654
C82 C85 1.533726
C82 H83 1.112433
C82 H84 1.107519
C85 H87 1.112731
C85 H86 1.110233
C85 C88 1.533784
C88 H93 1.110176
C88 H89 1.113835
C88 C90 1.533942
C90 C95 1.538285
C90 H92 1.113067
C90 H91 1.110396
C95 H96 1.111442
C95 H97 1.108681
O98 C99 1.412873
C99 H101 1.105954
C99 H100 1.113785
C99 H102 1.113934

Solvation input

CPCM Dielectric -0.01540725Eh

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 -2308.04812369 Eh
Nuclear Repulsion 6687.23177409 Eh
Electronic Energy -8995.27989778 Eh
One Electron Energy -16532.16990500 Eh
Two Electron Energy 7536.89000722 Eh
Potential Energy -4528.79401141 Eh
Kinetic Energy 2220.74588772 Eh
Virial Ratio 2.03931212
MP2 Energy -2311.82478422 Eh
Dispersion correction -0.085835238 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.17625 34.78148 -1.39477
y -48.60530 46.62663 -1.97867
z 9.23215 -9.46240 -0.23025
μ [Debye] 6.18108

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.04812369 Eh
CPCM Dielectric -0.01540725 Eh
Nuclear Repulsion 6687.23177409 Eh
MP2 Energy -2311.82478422 Eh
Dispersion correction -0.085835238 Eh

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