GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne02-ts-ecrxt-ec1/3m-cyjohnphos-6cne02-ts-ecrxt-ec1-orcasp 3m_cyjohnphos_6cne02_ts_ecrxt_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5482
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H51BNO4PPd
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 O15 2.143288
Pd1 O25 2.000825
Pd1 P27 2.244090
H2 C6 1.108008
H3 C5 1.105820
H4 C5 1.109195
C5 C12 1.529303
C5 H9 1.107873
C6 H7 1.108403
C6 H8 1.108618
C6 C11 1.538767
H10 C13 1.108700
C11 C13 1.528603
C11 O21 1.435098
C11 C12 1.585971
C12 C20 1.538592
C12 O16 1.430563
C13 H22 1.105782
C13 H14 1.109454
O15 H17 0.976826
O15 B19 1.548723
O16 B19 1.444573
H18 C20 1.108441
B19 C62 1.633157
B19 O21 1.493855
C20 H23 1.107360
C20 H24 1.107249
O25 H26 0.980023
P27 C78 1.851219
P27 C28 1.857026
P27 C46 1.857316
C28 H61 1.113099
C28 C39 1.539487
C28 C29 1.534542
C29 H31 1.109291
C29 H32 1.112595
C29 C30 1.536433
C30 H35 1.110322
C30 H34 1.112895
C30 C33 1.533717
C33 H37 1.110050
C33 C36 1.534038
C33 H38 1.113566
C36 H40 1.112602
C36 C39 1.534898
C36 H41 1.110090
C39 H42 1.110065
C39 H43 1.112836
C44 H58 1.110049
C44 C53 1.532182
C44 C45 1.531440
C44 H59 1.112347
C45 H48 1.112987
C45 C46 1.539801
C45 H47 1.107348
C46 C49 1.540204
C46 H60 1.109017
C49 C50 1.535030
C49 H51 1.109510
C49 H52 1.109986
C50 C53 1.533258
C50 H54 1.113761
C50 H55 1.110148
C53 H57 1.113368
C53 H56 1.110102
C62 C64 1.436344
C62 C63 1.400331
C63 C67 1.422512
C63 H74 1.100100
C64 H72 1.100898
C64 C65 1.384311
C65 C66 1.429505
C65 H73 1.101672
C66 C67 1.442631
C66 C71 1.418614
C67 C68 1.425903
C68 H76 1.100836
C68 C69 1.383941
C69 C70 1.432651
C69 H77 1.099299
C70 C99 1.433072
C70 C71 1.400423
C71 H75 1.100204
C78 C79 1.425044
C78 C97 1.416831
C79 C80 1.497366
C79 C91 1.413592
C80 C89 1.410531
C80 C81 1.410410
C81 H88 1.098602
C81 C82 1.403371
C82 C84 1.404210
C82 H83 1.100673
C84 C86 1.403951
C84 H85 1.100413
C86 H87 1.100830
C86 C89 1.402809
C89 H90 1.099138
C91 H92 1.100581
C91 C93 1.400519
C93 H94 1.100599
C93 C95 1.401692
C95 H96 1.100161
C95 C97 1.399521
C97 H98 1.101586
C99 N100 1.174935

Solvation input

CPCM Dielectric -0.02016367Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
H 1.2000
C 1.8500
O 2.2940
B 1.9200
P 2.1200
N 1.8900

Total SCF energy

Value Units
Total Energy -2436.27044421 Eh
Nuclear Repulsion 7710.84533137 Eh
Electronic Energy -10147.11577557 Eh
One Electron Energy -18741.45456791 Eh
Two Electron Energy 8594.33879234 Eh
Potential Energy -4784.52065716 Eh
Kinetic Energy 2348.25021295 Eh
Virial Ratio 2.03748333
MP2 Energy -2440.26715932 Eh
Dispersion correction -0.099297490 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -50.93062 48.99858 -1.93205
y 12.45221 -14.83388 -2.38166
z 102.89055 -102.53858 0.35197
μ [Debye] 7.84630

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2436.27044421 Eh
CPCM Dielectric -0.02016367 Eh
Nuclear Repulsion 7710.84533137 Eh
MP2 Energy -2440.26715932 Eh
Dispersion correction -0.099297490 Eh

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