GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne07-ts-ec2-ec3/3t-tbujohnphos-6cne07-ts-ec2-ec3-orcasp 3t_tbujohnphos_6cne07_ts_ec2_ec3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5324
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H49BNO5PPd
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 C35 1.967335
Pd1 P46 2.274992
Pd1 O25 2.177257
O2 H3 0.971460
O2 B4 1.460533
B4 O20 1.477980
B4 O10 1.450506
B4 O25 1.539162
H5 C6 1.108523
C6 C12 1.529013
C6 H8 1.109155
C6 H7 1.105771
H9 C11 1.107994
O10 C12 1.431090
C11 C12 1.538919
C11 H13 1.108505
C11 H15 1.108239
C12 C18 1.585271
H14 C17 1.108062
H16 C17 1.108412
C17 C18 1.537631
C17 H22 1.105799
C18 O20 1.435242
C18 C21 1.527955
H19 C21 1.108734
C21 H23 1.108838
C21 H24 1.105615
O25 H26 0.976877
O27 H29 1.013025
O27 H28 0.976120
H30 C32 1.098813
H31 C33 1.101775
C32 C35 1.430950
C32 C33 1.387134
C33 C36 1.426701
H34 C37 1.100198
C35 C38 1.394466
C36 C37 1.419188
C36 C39 1.443143
C37 C40 1.399047
C38 C39 1.425203
C38 H41 1.099836
C39 C42 1.427806
C40 C43 1.432907
C40 C94 1.433072
C42 C43 1.382510
C42 H44 1.101236
C43 H45 1.099191
P46 C60 1.934433
P46 C47 1.960227
P46 C73 1.872541
C47 C52 1.540050
C47 C48 1.543493
C47 C56 1.540047
C48 H49 1.106545
C48 H50 1.107791
C48 H51 1.110639
C52 H54 1.105736
C52 H53 1.106040
C52 H55 1.110636
C56 H58 1.107539
C56 H59 1.106830
C56 H57 1.110618
C60 C69 1.539251
C60 C61 1.537181
C60 C65 1.538271
C61 H63 1.107949
C61 H62 1.105060
C61 H64 1.110396
C65 H68 1.110369
C65 H67 1.104507
C65 H66 1.106269
C69 H72 1.103939
C69 H71 1.110717
C69 H70 1.106140
C73 C74 1.416825
C73 C82 1.429877
C74 C76 1.397858
C74 H75 1.094346
C76 H77 1.100253
C76 C78 1.400373
C78 H81 1.100380
C78 C79 1.395992
C79 C82 1.419945
C79 H80 1.099765
C82 C83 1.494730
C83 C84 1.414477
C83 C92 1.410667
C84 H91 1.101078
C84 C85 1.400691
C85 C87 1.400753
C85 H86 1.098972
C87 H88 1.100591
C87 C89 1.402832
C89 C92 1.401475
C89 H90 1.101119
C92 H93 1.094798
C94 N95 1.174921

Solvation input

CPCM Dielectric -0.02015201Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2358.19634311 Eh
Nuclear Repulsion 6968.20951306 Eh
Electronic Energy -9326.40585618 Eh
One Electron Energy -17157.26082665 Eh
Two Electron Energy 7830.85497048 Eh
Potential Energy -4628.80239377 Eh
Kinetic Energy 2270.60605066 Eh
Virial Ratio 2.03857573
MP2 Energy -2362.02931745 Eh
Dispersion correction -0.092270897 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.42983 26.30691 -2.12292
y 24.44742 -21.09792 3.34950
z 22.01542 -21.58601 0.42941
μ [Debye] 10.13865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2358.19634311 Eh
CPCM Dielectric -0.02015201 Eh
Nuclear Repulsion 6968.20951306 Eh
MP2 Energy -2362.02931745 Eh
Dispersion correction -0.092270897 Eh

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