GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne04-ts-ec1-ec2/3e-pcy3-6cne04-ts-ec1-ec2-orcasp 3e_pcy3_6cne04_ts_ec1_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5776
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H53BNO4PPd
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 2.018154
Pd1 O15 2.115208
Pd1 C79 2.180749
Pd1 P27 2.253569
H2 C6 1.107553
H3 C5 1.108803
H4 C5 1.108193
C5 H9 1.105421
C5 C12 1.528294
C6 H7 1.108246
C6 H8 1.107246
C6 C11 1.536722
H10 C13 1.108179
C11 C13 1.527668
C11 C12 1.586459
C11 O21 1.440756
C12 O16 1.440125
C12 C20 1.537305
C13 H22 1.108860
C13 H14 1.105682
O15 B19 1.492825
O15 H17 0.977669
O16 B19 1.428731
H18 C20 1.107849
B19 O21 1.424609
B19 C79 1.870493
C20 H24 1.107910
C20 H23 1.106090
O25 H26 0.979249
P27 C44 1.860005
P27 C36 1.872569
P27 C62 1.878150
C28 C29 1.532509
C28 H42 1.110147
C28 C39 1.533485
C28 H43 1.113766
C29 C30 1.532530
C29 H31 1.110119
C29 H32 1.113015
C30 H35 1.110126
C30 C33 1.535206
C30 H34 1.113988
C33 H38 1.110596
C33 H37 1.108884
C33 C36 1.539580
C36 C39 1.540990
C36 H76 1.113010
C39 H40 1.110174
C39 H41 1.112850
C44 C55 1.537616
C44 H78 1.112397
C44 C45 1.541537
C45 C46 1.534778
C45 H48 1.109795
C45 H47 1.108301
C46 H51 1.110240
C46 C49 1.534489
C46 H50 1.112506
C49 H53 1.110252
C49 H54 1.113926
C49 C52 1.534135
C52 C55 1.537156
C52 H56 1.113057
C52 H57 1.110456
C55 H58 1.110183
C55 H59 1.112178
C60 H74 1.109872
C60 H75 1.109428
C60 C69 1.531636
C60 C61 1.534556
C61 H63 1.109266
C61 H64 1.110861
C61 C62 1.541377
C62 C65 1.542230
C62 H77 1.111462
C65 C66 1.536598
C65 H68 1.111449
C65 H67 1.108065
C66 H71 1.110186
C66 C69 1.531901
C66 H70 1.113344
C69 H73 1.113671
C69 H72 1.109884
C79 C80 1.404186
C79 C81 1.440667
C80 H91 1.102490
C80 C84 1.423392
C81 H89 1.098852
C81 C82 1.382401
C82 C83 1.431186
C82 H90 1.101591
C83 C88 1.418397
C83 C84 1.443482
C84 C85 1.426174
C85 C86 1.383554
C85 H93 1.100875
C86 H94 1.098828
C86 C87 1.431414
C87 C88 1.400648
C87 C95 1.433595
C88 H92 1.099981
C95 N96 1.174488

Solvation input

CPCM Dielectric -0.01720676Eh

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 -2209.50196331 Eh
Nuclear Repulsion 6423.29843068 Eh
Electronic Energy -8632.80039399 Eh
One Electron Energy -15864.93521158 Eh
Two Electron Energy 7232.13481759 Eh
Potential Energy -4331.86563417 Eh
Kinetic Energy 2122.36367086 Eh
Virial Ratio 2.04105719
MP2 Energy -2213.12613268 Eh
Dispersion correction -0.085883659 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -58.04502 56.83375 -1.21127
y -46.29990 46.90485 0.60494
z -78.73791 79.24434 0.50642
μ [Debye] 3.67428

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2209.50196331 Eh
CPCM Dielectric -0.01720676 Eh
Nuclear Repulsion 6423.29843068 Eh
MP2 Energy -2213.12613268 Eh
Dispersion correction -0.085883659 Eh

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