GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-13-t1 3n-tbuxphos-13-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/884
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 C10 2.360419
Pd1 C9 2.323037
Pd1 O2 1.987502
Pd1 O4 2.079979
Pd1 P28 2.357108
O2 H3 0.978362
O4 H6 0.984294
O4 B7 1.601186
O5 H26 0.973900
O5 B7 1.440926
B7 C9 1.648134
B7 O8 1.436571
O8 H27 0.970725
C9 C10 1.417597
C9 C11 1.440728
C10 C14 1.441650
C10 H21 1.101018
C11 H19 1.101437
C11 C12 1.378456
C12 H20 1.102002
C12 C13 1.436658
C13 C14 1.439272
C13 C18 1.422860
C14 C15 1.420322
C15 H24 1.099798
C15 C16 1.390798
C16 C17 1.417457
C16 H25 1.100467
C17 C18 1.390417
C17 H22 1.100528
C18 H23 1.101263
P28 C55 1.864764
P28 C42 1.940019
P28 C29 1.932920
C29 C38 1.541598
C29 C30 1.539888
C29 C34 1.539332
C30 H32 1.108758
C30 H33 1.111046
C30 H31 1.105784
C34 H37 1.110870
C34 H36 1.105848
C34 H35 1.104049
C38 H40 1.107952
C38 H41 1.110820
C38 H39 1.107844
C42 C51 1.542539
C42 C47 1.539144
C42 C43 1.537918
C43 H45 1.105845
C43 H46 1.106392
C43 H44 1.110870
C47 H49 1.107515
C47 H50 1.110944
C47 H48 1.105750
C51 H52 1.110858
C51 H53 1.105977
C51 H54 1.106506
C55 C101 1.416779
C55 C56 1.427490
C56 C57 1.505027
C56 C95 1.416540
C57 C58 1.428778
C57 C84 1.419425
C58 C74 1.531467
C58 C59 1.407926
C59 H73 1.100436
C59 C60 1.406732
C60 C71 1.404378
C60 C61 1.523412
C61 H66 1.112409
C61 C62 1.540296
C61 C67 1.535136
C62 H63 1.110400
C62 H64 1.109725
C62 H65 1.108657
C67 H69 1.110076
C67 H68 1.108814
C67 H70 1.108765
C71 C84 1.408814
C71 H72 1.100204
C74 H79 1.108960
C74 C80 1.541203
C74 C75 1.537867
C75 H77 1.106302
C75 H76 1.109482
C75 H78 1.108690
C80 H81 1.109492
C80 H82 1.109769
C80 H83 1.106216
C84 C85 1.523210
C85 C90 1.533511
C85 H94 1.107161
C85 C86 1.540453
C86 H88 1.110030
C86 H87 1.109564
C86 H89 1.108048
C90 H91 1.108217
C90 H93 1.109035
C90 H92 1.109724
C95 H96 1.100076
C95 C97 1.398166
C97 H98 1.100439
C97 C99 1.400156
C99 H100 1.100286
C99 C101 1.399125
C101 H102 1.095101

Solvation input

CPCM Dielectric -0.01779950Eh

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 -2308.61462852 Eh
Nuclear Repulsion 7408.27524758 Eh
Electronic Energy -9716.88987610 Eh
One Electron Energy -17967.89650760 Eh
Two Electron Energy 8251.00663150 Eh
Potential Energy -4529.62850527 Eh
Kinetic Energy 2221.01387675 Eh
Virial Ratio 2.03944178
MP2 Energy -2312.4518716 Eh
Dispersion correction -0.101079233 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 61.66976 -59.62672 2.04304
y -62.27213 62.96785 0.69573
z 37.28802 -36.07799 1.21003
μ [Debye] 6.28920

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.61462852 Eh
CPCM Dielectric -0.0177995 Eh
Nuclear Repulsion 7408.27524758 Eh
MP2 Energy -2312.4518716 Eh
Dispersion correction -0.101079233 Eh

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