GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-18-t3-boh3 3o-tbubrettphos-18-t3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/824
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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 C12 2.023876
Pd1 O2 2.022790
Pd1 O4 2.220886
Pd1 P31 2.445035
O2 H3 0.977846
O4 H6 0.987928
O4 H5 0.980005
O7 H8 0.973183
O7 B9 1.382209
B9 O11 1.386877
B9 O10 1.371978
O10 H29 1.016728
O11 H30 0.990985
C12 C14 1.431243
C12 C13 1.400010
C13 C17 1.431066
C13 H24 1.106664
C14 C15 1.387147
C14 H22 1.100696
C15 H23 1.102171
C15 C16 1.426272
C16 C21 1.425218
C16 C17 1.441584
C17 C18 1.425570
C18 C19 1.387779
C18 H27 1.101959
C19 C20 1.421172
C19 H28 1.100816
C20 H25 1.100554
C20 C21 1.387682
C21 H26 1.101440
P31 C32 1.951750
P31 C45 1.925922
P31 C58 1.900543
C32 C41 1.540120
C32 C37 1.542021
C32 C33 1.533736
C33 H34 1.103572
C33 H35 1.106875
C33 H36 1.111456
C37 H39 1.111049
C37 H40 1.106585
C37 H38 1.103896
C41 H44 1.104672
C41 H43 1.110649
C41 H42 1.106818
C45 C54 1.549875
C45 C46 1.533584
C45 C50 1.532093
C46 H48 1.110302
C46 H49 1.104711
C46 H47 1.098598
C50 H52 1.111018
C50 H51 1.103815
C50 H53 1.106810
C54 H55 1.108229
C54 H57 1.110256
C54 H56 1.103308
C58 C75 1.426584
C58 C59 1.439999
C59 C60 1.399841
C59 O70 1.363321
C60 H61 1.096955
C60 C62 1.396630
C62 H63 1.097283
C62 C64 1.397251
C64 C75 1.432934
C64 O65 1.369271
O65 C66 1.412451
C66 H68 1.113663
C66 H67 1.105798
C66 H69 1.113716
O70 C71 1.412083
C71 H74 1.112149
C71 H73 1.113482
C71 H72 1.106116
C75 C76 1.505842
C76 C103 1.422503
C76 C77 1.428455
C77 C88 1.407046
C77 C78 1.533178
C78 C79 1.541982
C78 C84 1.537587
C78 H83 1.110200
C79 H81 1.104120
C79 H82 1.110173
C79 H80 1.109185
C84 H87 1.110382
C84 H85 1.106246
C84 H86 1.106866
C88 H89 1.100274
C88 C90 1.403469
C90 C93 1.521614
C90 C91 1.403124
C91 H92 1.101159
C91 C103 1.406553
C93 H94 1.112046
C93 C95 1.537057
C93 C99 1.538946
C95 H96 1.109416
C95 H98 1.109893
C95 H97 1.108331
C99 H101 1.108480
C99 H100 1.109685
C99 H102 1.110128
C103 C104 1.527882
C104 C110 1.538651
C104 H105 1.107794
C104 C106 1.541229
C106 H108 1.110120
C106 H109 1.104320
C106 H107 1.109845
C110 H113 1.106483
C110 H111 1.109024
C110 H112 1.109530

Solvation input

CPCM Dielectric -0.02231612Eh

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 -2613.32675275 Eh
Nuclear Repulsion 8420.89242371 Eh
Electronic Energy -11034.21917646 Eh
One Electron Energy -20407.79544338 Eh
Two Electron Energy 9373.57626692 Eh
Potential Energy -5138.00995782 Eh
Kinetic Energy 2524.68320507 Eh
Virial Ratio 2.03511076
MP2 Energy -2617.6485114 Eh
Dispersion correction -0.103764336 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 205.93209 -204.63128 1.30081
y 10.31910 -13.53519 -3.21609
z 19.96292 -19.94106 0.02185
μ [Debye] 8.81818

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.32675275 Eh
CPCM Dielectric -0.02231612 Eh
Nuclear Repulsion 8420.89242371 Eh
MP2 Energy -2617.6485114 Eh
Dispersion correction -0.103764336 Eh

Report data Creative Commons License
This HTML file Creative Commons License