GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee19-et3-bpinoh/3t-tbujohnphos-6omee19-et3-bpinoh-orcasp 3t_tbujohnphos_6omee19_et3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5232
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H52BO6PPd
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 1.993062
Pd1 P46 2.488615
Pd1 C30 2.031784
Pd1 O4 2.165174
O2 H3 0.977026
O4 H5 0.980031
O4 H6 1.011433
O7 H8 1.000280
O7 B9 1.350646
B9 O25 1.377176
B9 O15 1.410167
H10 C11 1.105200
C11 C17 1.524522
C11 H12 1.108233
C11 H13 1.109048
H14 C16 1.107703
O15 C17 1.459847
C16 C17 1.532152
C16 H18 1.108161
C16 H20 1.107225
C17 C23 1.580525
H19 C22 1.107358
H21 C22 1.107023
C22 H27 1.107180
C22 C23 1.533043
C23 O25 1.453582
C23 C26 1.524873
H24 C26 1.107363
C26 H28 1.108527
C26 H29 1.105497
C30 C32 1.434166
C30 C31 1.391787
C31 H42 1.102762
C31 C35 1.427228
C32 C33 1.387796
C32 H40 1.101170
C33 H41 1.101770
C33 C34 1.426850
C34 C39 1.419234
C34 C35 1.443604
C35 C36 1.423389
C36 H44 1.102108
C36 C37 1.389013
C37 H45 1.098300
C37 C38 1.427110
C38 O94 1.365756
C38 C39 1.395119
C39 H43 1.100074
P46 C60 1.935053
P46 C47 1.933367
P46 C73 1.862347
C47 C48 1.536890
C47 C56 1.540578
C47 C52 1.538102
C48 H51 1.107507
C48 H49 1.111391
C48 H50 1.102786
C52 H53 1.107700
C52 H55 1.106249
C52 H54 1.111164
C56 H59 1.111498
C56 H57 1.103680
C56 H58 1.107881
C60 C69 1.542944
C60 C61 1.545007
C60 C65 1.538416
C61 H64 1.106997
C61 H63 1.111176
C61 H62 1.106828
C65 H66 1.106103
C65 H68 1.107011
C65 H67 1.111051
C69 H70 1.107993
C69 H71 1.106516
C69 H72 1.111373
C73 C74 1.414022
C73 C82 1.423970
C74 C76 1.400480
C74 H75 1.096443
C76 H77 1.100476
C76 C78 1.401292
C78 C79 1.399036
C78 H81 1.100552
C79 H80 1.100632
C79 C82 1.414294
C82 C83 1.493438
C83 C92 1.410781
C83 C84 1.413903
C84 C86 1.404820
C84 H85 1.099840
C86 C88 1.404350
C86 H87 1.099661
C88 C90 1.406970
C88 H89 1.100965
C90 C92 1.404243
C90 H91 1.100982
C92 H93 1.100220
O94 C95 1.412737
C95 H98 1.113852
C95 H96 1.114076
C95 H97 1.106236

Solvation input

CPCM Dielectric -0.01940451Eh

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 -2380.39779927 Eh
Nuclear Repulsion 7056.42187222 Eh
Electronic Energy -9436.81967149 Eh
One Electron Energy -17367.09020028 Eh
Two Electron Energy 7930.27052879 Eh
Potential Energy -4673.09160989 Eh
Kinetic Energy 2292.69381062 Eh
Virial Ratio 2.03825369
MP2 Energy -2384.26987444 Eh
Dispersion correction -0.092601343 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -52.69405 52.51305 -0.18101
y -43.78994 43.84844 0.05850
z 57.80037 -54.26242 3.53795
μ [Debye] 9.00575

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.39779927 Eh
CPCM Dielectric -0.01940451 Eh
Nuclear Repulsion 7056.42187222 Eh
MP2 Energy -2384.26987444 Eh
Dispersion correction -0.092601343 Eh

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