GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee07-ts-ec2-ec3/3m-cyjohnphos-6omee07-ts-ec2-ec3-orcasp 3m_cyjohnphos_6omee07_ts_ec2_ec3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5398
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H56BO6PPd
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 2.187056
Pd1 C35 1.981120
Pd1 P46 2.221093
O2 H3 0.973086
O2 B4 1.484251
B4 O10 1.449503
B4 O20 1.470621
B4 O25 1.525146
H5 C6 1.105786
C6 C12 1.529183
C6 H7 1.109167
C6 H8 1.108467
H9 C11 1.108528
O10 C12 1.430872
C11 C12 1.538542
C11 H15 1.107661
C11 H13 1.107983
C12 C18 1.585572
H14 C17 1.108272
H16 C17 1.106085
C17 H22 1.108026
C17 C18 1.537290
C18 O20 1.437951
C18 C21 1.527695
H19 C21 1.105698
C21 H24 1.108818
C21 H23 1.108688
O25 H26 0.977759
O27 H29 1.004617
O27 H28 0.975282
H30 C32 1.100362
H31 C33 1.102034
C32 C35 1.432221
C32 C33 1.388135
C33 C36 1.428568
H34 C37 1.100168
C35 C38 1.391671
C36 C37 1.418614
C36 C39 1.443798
C37 C40 1.395554
C38 H41 1.101451
C38 C39 1.427136
C39 C42 1.422726
C40 O102 1.365750
C40 C43 1.426659
C42 C43 1.388819
C42 H44 1.101336
C43 H45 1.098292
P46 C47 1.867026
P46 C81 1.852969
P46 C64 1.870924
C47 C48 1.541897
C47 C60 1.537482
C47 H63 1.114023
C48 C49 1.534210
C48 H59 1.108828
C48 H58 1.110059
C49 H50 1.110066
C49 H57 1.113313
C49 C51 1.535270
C51 H52 1.110255
C51 C54 1.534952
C51 H53 1.113626
C54 C60 1.537264
C54 H55 1.110366
C54 H56 1.113519
C60 H61 1.111378
C60 H62 1.108999
C64 C77 1.538174
C64 C65 1.539929
C64 H80 1.111260
C65 H67 1.108614
C65 H66 1.111413
C65 C68 1.534856
C68 C70 1.534428
C68 H76 1.113416
C68 H69 1.110060
C70 H72 1.110314
C70 H71 1.113777
C70 C73 1.534628
C73 C77 1.536761
C73 H74 1.110527
C73 H75 1.112402
C77 H79 1.108640
C77 H78 1.109822
C81 C90 1.426436
C81 C82 1.412925
C82 H83 1.097466
C82 C84 1.400728
C84 H85 1.100039
C84 C86 1.400755
C86 C87 1.400859
C86 H89 1.100447
C87 H88 1.100717
C87 C90 1.411660
C90 C91 1.494372
C91 C100 1.412060
C91 C92 1.411275
C92 C94 1.403466
C92 H93 1.100948
C94 C96 1.403926
C94 H95 1.100809
C96 C97 1.405809
C96 H99 1.100693
C97 H98 1.101963
C97 C100 1.406025
C100 H101 1.100674
O102 C103 1.412457
C103 H106 1.113825
C103 H105 1.106201
C103 H104 1.114007

Solvation input

CPCM Dielectric -0.01742218Eh

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 -2534.81651038 Eh
Nuclear Repulsion 7959.21258558 Eh
Electronic Energy -10494.02909596 Eh
One Electron Energy -19378.60286505 Eh
Two Electron Energy 8884.57376909 Eh
Potential Energy -4981.35563436 Eh
Kinetic Energy 2446.53912397 Eh
Virial Ratio 2.03608256
MP2 Energy -2538.97458684 Eh
Dispersion correction -0.099271600 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.11799 13.81274 -1.30525
y -59.83470 57.99416 -1.84054
z 4.61796 -4.20942 0.40855
μ [Debye] 5.82853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2534.81651038 Eh
CPCM Dielectric -0.01742218 Eh
Nuclear Repulsion 7959.21258558 Eh
MP2 Energy -2538.97458684 Eh
Dispersion correction -0.099271600 Eh

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