GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-44-ts-t3-p1 9c-etjohnphos-44-ts-t3-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/535
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H48O2P2Pd
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 2.024442
Pd1 C6 2.012108
Pd1 P23 2.383072
O2 H3 0.976697
O4 H5 0.981413
O4 H95 0.982071
C6 C7 1.396595
C6 C8 1.431455
C7 H18 1.107705
C7 C11 1.430702
C8 H16 1.101052
C8 C9 1.387081
C9 H17 1.102576
C9 C10 1.427343
C10 C15 1.424811
C10 C11 1.442670
C11 C12 1.425798
C12 H21 1.102069
C12 C13 1.387893
C13 H22 1.100898
C13 C14 1.420977
C14 H19 1.100583
C14 C15 1.388045
C15 H20 1.101659
P23 C45 1.858755
P23 C47 1.860470
P23 C24 1.855924
C24 C25 1.429286
C24 C43 1.416207
C25 C32 1.493436
C25 C26 1.416590
C26 H27 1.100803
C26 C28 1.399585
C28 C30 1.402367
C28 H29 1.100331
C30 H31 1.100500
C30 C43 1.400147
C32 C41 1.411717
C32 C33 1.412127
C33 H34 1.101013
C33 C35 1.402580
C35 C37 1.404525
C35 H36 1.100717
C37 C39 1.403600
C37 H38 1.100596
C39 H40 1.100670
C39 C41 1.401518
C41 H42 1.106606
C43 H44 1.099294
C45 H87 1.106611
C45 C46 1.527576
C45 H86 1.109439
C46 H75 1.109279
C46 H77 1.108678
C46 H76 1.108184
C47 H85 1.110515
C47 H84 1.104988
C47 C48 1.532160
C48 H79 1.108732
C48 H80 1.109446
C48 H78 1.109017
P49 C73 1.875985
P49 C71 1.871040
P49 C50 1.847223
C50 C51 1.429280
C50 C69 1.415370
C51 C52 1.410925
C51 C58 1.490412
C52 C54 1.402147
C52 H53 1.101018
C54 C56 1.402487
C54 H55 1.100368
C56 H57 1.101040
C56 C69 1.402890
C58 C59 1.412319
C58 C67 1.412026
C59 H60 1.101240
C59 C61 1.403360
C61 C63 1.404912
C61 H62 1.100998
C63 C65 1.404318
C63 H64 1.100946
C65 C67 1.401317
C65 H66 1.100358
C67 H68 1.099793
C69 H70 1.098959
C71 C72 1.531582
C71 H91 1.108155
C71 H90 1.111068
C72 H92 1.108349
C72 H93 1.109047
C72 H94 1.109134
C73 H89 1.107436
C73 H88 1.110485
C73 C74 1.526294
C74 H82 1.109312
C74 H83 1.110229
C74 H81 1.108623

Solvation input

CPCM Dielectric -0.01981575Eh

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
P 2.1200

Total SCF energy

Value Units
Total Energy -2583.90373011 Eh
Nuclear Repulsion 7165.49834768 Eh
Electronic Energy -9749.40207779 Eh
One Electron Energy -17862.32454565 Eh
Two Electron Energy 8112.92246786 Eh
Potential Energy -5079.94589967 Eh
Kinetic Energy 2496.04216955 Eh
Virial Ratio 2.03520035
MP2 Energy -2587.67707365 Eh
Dispersion correction -0.097502944 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.10486 -9.80728 2.29757
y 48.93967 -48.79645 0.14322
z 31.92830 -30.34983 1.57847
μ [Debye] 7.09472

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2583.90373011 Eh
CPCM Dielectric -0.01981575 Eh
Nuclear Repulsion 7165.49834768 Eh
MP2 Energy -2587.67707365 Eh
Dispersion correction -0.097502944 Eh

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