GENERAL INFO

Title: /3g-sphos/3g-sphos-08-c3-boh3 3g-sphos-08-c3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1190
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H48BO7PPd
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 C17 1.975334
Pd1 O9 2.196935
Pd1 O7 2.174783
Pd1 P31 2.247247
O2 B4 1.510193
O2 H3 0.974817
B4 O7 1.520679
B4 O5 1.440691
B4 O6 1.472448
O5 H29 0.971158
O6 H30 0.971631
O7 H8 0.984020
O9 H11 0.995455
O9 H10 1.014976
H12 C14 1.101668
H13 C15 1.102093
C14 C15 1.387653
C14 C17 1.432112
C15 C18 1.425942
H16 C19 1.101705
C17 C20 1.389609
C18 C19 1.425167
C18 C21 1.443096
C19 C22 1.387819
C20 C21 1.427885
C20 H24 1.098678
C21 C25 1.426966
C22 C26 1.421478
C22 H23 1.100579
C25 C26 1.387615
C25 H27 1.102204
C26 H28 1.100905
P31 C66 1.851719
P31 C32 1.889792
P31 C49 1.880288
C32 C33 1.546499
C32 C46 1.543796
C32 H45 1.115830
C33 C34 1.534072
C33 H44 1.113126
C33 H43 1.106440
C34 C37 1.531769
C34 H36 1.114001
C34 H35 1.110500
C37 H39 1.113326
C37 C40 1.531726
C37 H38 1.110356
C40 C46 1.534863
C40 H41 1.114538
C40 H42 1.110283
C46 H47 1.109232
C46 H48 1.106129
C49 C50 1.538950
C49 C63 1.537311
C49 H62 1.110808
C50 H60 1.106055
C50 H61 1.112935
C50 C51 1.535319
C51 H52 1.109943
C51 H53 1.112636
C51 C54 1.531954
C54 H56 1.113786
C54 C57 1.532626
C54 H55 1.110324
C57 H59 1.110524
C57 H58 1.113405
C57 C63 1.537291
C63 H65 1.107002
C63 H64 1.113554
C66 C75 1.418954
C66 C67 1.414102
C67 H74 1.099153
C67 C68 1.399405
C68 H69 1.100413
C68 C70 1.403018
C70 C72 1.398524
C70 H71 1.100578
C72 C75 1.412701
C72 H73 1.100032
C75 C76 1.492831
C76 C89 1.415476
C76 C77 1.416973
C77 C83 1.408400
C77 O78 1.366236
O78 C79 1.416549
C79 H80 1.112049
C79 H82 1.112394
C79 H81 1.105616
C83 H84 1.097128
C83 C85 1.400869
C85 H88 1.100033
C85 C86 1.400338
C86 C89 1.407169
C86 H87 1.096540
C89 O90 1.372165
O90 C91 1.429728
C91 H94 1.110446
C91 H92 1.109583
C91 H93 1.105912

Solvation input

CPCM Dielectric -0.01954904Eh

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 -2415.17403566 Eh
Nuclear Repulsion 7304.39896241 Eh
Electronic Energy -9719.57299807 Eh
One Electron Energy -17914.34688770 Eh
Two Electron Energy 8194.77388963 Eh
Potential Energy -4742.77581678 Eh
Kinetic Energy 2327.60178111 Eh
Virial Ratio 2.03762338
MP2 Energy -2419.05096145 Eh
Dispersion correction -0.092418879 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.84167 -23.99497 -0.15330
y 57.94828 -55.55493 2.39334
z -83.54683 82.40417 -1.14266
μ [Debye] 6.75242

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2415.17403566 Eh
CPCM Dielectric -0.01954904 Eh
Nuclear Repulsion 7304.39896241 Eh
MP2 Energy -2419.05096145 Eh
Dispersion correction -0.092418879 Eh

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