GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-39-t2-lig 9a-cbujohnphos-39-t2-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/645
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C50H57BO4P2Pd
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 C9 2.023670
Pd1 O2 2.009512
Pd1 O4 2.179239
Pd1 P28 2.419769
O2 H3 0.977876
O4 B7 1.377696
O4 H6 1.033419
O5 H26 0.981874
O5 B7 1.366873
B7 O8 1.380444
O8 H27 0.973475
C9 C10 1.392273
C9 C11 1.432457
C10 C14 1.428496
C10 H21 1.100133
C11 H19 1.100972
C11 C12 1.387662
C12 C13 1.426544
C12 H20 1.102637
C13 C18 1.425386
C13 C14 1.442520
C14 C15 1.426691
C15 H24 1.101861
C15 C16 1.388107
C16 H25 1.100883
C16 C17 1.421774
C17 C18 1.388520
C17 H22 1.100689
C18 H23 1.101807
P28 C51 1.867089
P28 C40 1.853573
P28 C29 1.866761
C29 H39 1.110335
C29 C30 1.556807
C29 C36 1.556784
C30 H31 1.108574
C30 H32 1.107626
C30 C33 1.552710
C33 H35 1.108278
C33 C36 1.548598
C33 H34 1.107875
C36 H38 1.107447
C36 H37 1.104822
C40 H50 1.109233
C40 C41 1.552346
C40 C47 1.553781
C41 H43 1.107870
C41 H42 1.109749
C41 C44 1.550470
C44 H46 1.108589
C44 H45 1.108613
C44 C47 1.550021
C47 H49 1.103694
C47 H48 1.109871
C51 C70 1.414779
C51 C52 1.425359
C52 C64 1.416569
C52 C53 1.487963
C53 C54 1.412271
C53 C62 1.416990
C54 H61 1.098467
C54 C55 1.403577
C55 C57 1.401567
C55 H56 1.099503
C57 H58 1.100131
C57 C59 1.404286
C59 H60 1.100586
C59 C62 1.403140
C62 H63 1.101054
C64 H65 1.100322
C64 C66 1.397653
C66 H69 1.100560
C66 C67 1.402008
C67 C70 1.399486
C67 H68 1.100516
C70 H71 1.098068
P72 C73 1.867128
P72 C95 1.851148
P72 C84 1.852220
C73 H83 1.109011
C73 C74 1.553522
C73 C80 1.558713
C74 C77 1.550113
C74 H76 1.106546
C74 H75 1.108773
C77 H79 1.108650
C77 H78 1.108541
C77 C80 1.548856
C80 H82 1.105117
C80 H81 1.105286
C84 C85 1.560085
C84 H94 1.108875
C84 C91 1.557555
C85 C88 1.554521
C85 H87 1.107178
C85 H86 1.107745
C88 H90 1.108028
C88 C91 1.553971
C88 H89 1.108495
C91 H93 1.108415
C91 H92 1.106126
C95 C114 1.413512
C95 C96 1.427723
C96 C108 1.413535
C96 C97 1.491721
C97 C98 1.410069
C97 C106 1.415013
C98 C99 1.402921
C98 H105 1.101953
C99 C100 1.403136
C99 H104 1.104555
C100 H101 1.100992
C100 C102 1.405337
C102 H103 1.100953
C102 C106 1.401952
C106 H107 1.101180
C108 H109 1.100683
C108 C110 1.400066
C110 C111 1.400946
C110 H113 1.100446
C111 H112 1.100581
C111 C114 1.401299
C114 H115 1.098326

Solvation input

CPCM Dielectric -0.02074993Eh

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 -3068.13693658 Eh
Nuclear Repulsion 10090.56598989 Eh
Electronic Energy -13158.70292647 Eh
One Electron Energy -24363.39613823 Eh
Two Electron Energy 11204.69321176 Eh
Potential Energy -6046.60968197 Eh
Kinetic Energy 2978.47274539 Eh
Virial Ratio 2.03010408
MP2 Energy -3072.75420826 Eh
Dispersion correction -0.119619641 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 74.26054 -75.20461 -0.94407
y 36.01817 -35.39830 0.61987
z -83.19584 80.86201 -2.33383
μ [Debye] 6.59021

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3068.13693658 Eh
CPCM Dielectric -0.02074993 Eh
Nuclear Repulsion 10090.56598989 Eh
MP2 Energy -3072.75420826 Eh
Dispersion correction -0.119619641 Eh

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