GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-01-rxt/3w-tbuxphos-01-rxt-orcasp 3w-tbuxphos-01-rxt-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3654
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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 P28 2.276939
Pd1 O2 1.992613
Pd1 O4 2.160549
Pd1 O8 2.134782
O2 H3 0.980246
O4 B7 1.550611
O4 H6 0.979766
O5 B7 1.436806
O5 H26 0.971123
B7 C9 1.607199
B7 O8 1.547507
O8 H27 0.986709
C9 C10 1.392739
C9 C11 1.431809
C10 H21 1.102029
C10 C14 1.426249
C11 H19 1.102669
C11 C12 1.385956
C12 C13 1.426617
C12 H20 1.102233
C13 C18 1.425813
C13 C14 1.443500
C14 C15 1.426485
C15 H24 1.101635
C15 C16 1.387247
C16 H25 1.100843
C16 C17 1.421811
C17 H22 1.100864
C17 C18 1.387515
C18 H23 1.101793
P28 C42 1.929377
P28 C29 1.934727
P28 C55 1.866556
C29 C38 1.538256
C29 C30 1.542595
C29 C34 1.536995
C30 H31 1.105747
C30 H33 1.105416
C30 H32 1.110521
C34 H37 1.110714
C34 H36 1.106204
C34 H35 1.106575
C38 H40 1.110529
C38 H39 1.107783
C38 H41 1.105349
C42 C43 1.539712
C42 C47 1.540997
C42 C51 1.539829
C43 H44 1.104077
C43 H45 1.110790
C43 H46 1.105821
C47 H50 1.110768
C47 H49 1.107700
C47 H48 1.107436
C51 H54 1.104679
C51 H52 1.110982
C51 H53 1.108847
C55 C101 1.416108
C55 C56 1.427970
C56 C57 1.504131
C56 C95 1.415583
C57 C58 1.426700
C57 C84 1.422048
C58 C59 1.410646
C58 C74 1.530559
C59 C60 1.405813
C59 H73 1.100631
C60 C71 1.405306
C60 C61 1.521909
C61 C62 1.536879
C61 C67 1.539380
C61 H66 1.111168
C62 H63 1.110545
C62 H64 1.109354
C62 H65 1.108278
C67 H69 1.108517
C67 H68 1.110045
C67 H70 1.109414
C71 H72 1.100343
C71 C84 1.407201
C74 C75 1.538151
C74 C80 1.541026
C74 H79 1.108864
C75 H78 1.108698
C75 H76 1.109318
C75 H77 1.106634
C80 H83 1.106490
C80 H82 1.109794
C80 H81 1.109414
C84 C85 1.522966
C85 C86 1.541540
C85 H94 1.107220
C85 C90 1.533327
C86 H89 1.107745
C86 H87 1.109475
C86 H88 1.109974
C90 H91 1.109020
C90 H92 1.109309
C90 H93 1.110040
C95 C97 1.398537
C95 H96 1.100023
C97 C99 1.400109
C97 H98 1.100423
C99 H100 1.100290
C99 C101 1.399584
C101 H102 1.095138

Solvation input

CPCM Dielectric -0.01648712Eh

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 -2308.62998304 Eh
Nuclear Repulsion 7211.69814436 Eh
Electronic Energy -9520.32812741 Eh
One Electron Energy -17574.91586484 Eh
Two Electron Energy 8054.58773743 Eh
Potential Energy -4529.58226577 Eh
Kinetic Energy 2220.95228272 Eh
Virial Ratio 2.03947753
MP2 Energy -2312.45677522 Eh
Dispersion correction -0.098132144 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 46.34766 -44.64376 1.70390
y 8.70857 -7.03349 1.67509
z -61.50120 60.14573 -1.35547
μ [Debye] 6.98254

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.62998304 Eh
CPCM Dielectric -0.01648712 Eh
Nuclear Repulsion 7211.69814436 Eh
MP2 Energy -2312.45677522 Eh
Dispersion correction -0.098132144 Eh

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