GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-64-ts-t3ob-t4ob/3x-tbubrettphos-64-ts-t3ob-t4ob-orcasp 3x-tbubrettphos-64-ts-t3ob-t4ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3450
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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 2.109098
Pd1 H3 1.931414
Pd1 C5 2.214677
Pd1 O22 2.008917
Pd1 P28 2.361297
O2 H3 1.304410
O2 H4 0.985065
H3 C5 1.348201
C5 C6 1.397433
C5 C7 1.434202
C6 H17 1.099717
C6 C10 1.422328
C7 C8 1.384797
C7 H15 1.102912
C8 H16 1.101605
C8 C9 1.426934
C9 C14 1.424853
C9 C10 1.444296
C10 C11 1.426782
C11 C12 1.386189
C11 H20 1.101373
C12 H21 1.100549
C12 C13 1.422182
C13 H18 1.100801
C13 C14 1.387804
C14 H19 1.101360
O22 B23 1.355160
B23 O24 1.389236
B23 O26 1.399922
O24 H25 0.973116
O26 H27 0.976758
P28 C42 1.888459
P28 C29 1.945066
P28 C98 1.928567
C29 C38 1.536966
C29 C30 1.537521
C29 C34 1.546456
C30 H31 1.111083
C30 H32 1.106148
C30 H33 1.106767
C34 H36 1.105565
C34 H35 1.111192
C34 H37 1.107579
C38 H41 1.110969
C38 H40 1.106163
C38 H39 1.099116
C42 C59 1.426690
C42 C43 1.430287
C43 O44 1.362755
C43 C49 1.401495
O44 C45 1.413417
C45 H47 1.106444
C45 H48 1.112319
C45 H46 1.112712
C49 C51 1.398101
C49 H50 1.097050
C51 H58 1.097318
C51 C52 1.399335
C52 C59 1.429244
C52 O53 1.367779
O53 C54 1.413939
C54 H55 1.105563
C54 H56 1.113120
C54 H57 1.113697
C59 C60 1.505647
C60 C61 1.431511
C60 C87 1.421165
C61 C62 1.532110
C61 C72 1.408223
C62 C63 1.538159
C62 H67 1.108237
C62 C68 1.541613
C63 H64 1.107447
C63 H65 1.108716
C63 H66 1.109696
C68 H71 1.110147
C68 H70 1.109448
C68 H69 1.104591
C72 H73 1.100507
C72 C74 1.406711
C74 C75 1.521355
C74 C85 1.401321
C75 H84 1.112210
C75 C80 1.538504
C75 C76 1.537843
C76 H77 1.109233
C76 H79 1.109928
C76 H78 1.107780
C80 H81 1.110098
C80 H83 1.108456
C80 H82 1.109449
C85 C87 1.408942
C85 H86 1.101247
C87 C88 1.525820
C88 C90 1.536216
C88 C94 1.542453
C88 H89 1.108294
C90 H92 1.110876
C90 H93 1.109093
C90 H91 1.107777
C94 H95 1.104302
C94 H97 1.109515
C94 H96 1.110410
C98 C107 1.539802
C98 C99 1.541388
C98 C103 1.537077
C99 H102 1.107164
C99 H101 1.110063
C99 H100 1.103179
C103 H106 1.106420
C103 H105 1.103310
C103 H104 1.111231
C107 H110 1.108784
C107 H108 1.110872
C107 H109 1.105660

Solvation input

CPCM Dielectric -0.02082242Eh

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
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2537.03818637 Eh
Nuclear Repulsion 8391.83031473 Eh
Electronic Energy -10928.86850110 Eh
One Electron Energy -20245.89741520 Eh
Two Electron Energy 9317.02891410 Eh
Potential Energy -4985.71845722 Eh
Kinetic Energy 2448.68027085 Eh
Virial Ratio 2.03608389
MP2 Energy -2541.24756614 Eh
Dispersion correction -0.105687713 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 69.51453 -66.01915 3.49538
y 75.35801 -74.36821 0.98980
z -17.24543 17.88055 0.63512
μ [Debye] 9.37396

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.03818637 Eh
CPCM Dielectric -0.02082242 Eh
Nuclear Repulsion 8391.83031473 Eh
MP2 Energy -2541.24756614 Eh
Dispersion correction -0.105687713 Eh

Report data Creative Commons License
This HTML file Creative Commons License