GENERAL INFO

Title: /3g-sphos/3g-sphos-16-t2-h2o 3g-sphos-16-t2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1179
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 O7 1.985766
Pd1 C12 2.019926
Pd1 O2 2.161523
Pd1 P31 2.471345
O2 B4 1.399398
O2 H3 0.992275
B4 O6 1.382565
B4 O5 1.350241
O5 H29 1.010892
O6 H30 0.973789
O7 H8 0.978302
O9 H10 0.977142
O9 H11 1.011276
C12 C13 1.394349
C12 C14 1.431342
C13 C17 1.428672
C13 H24 1.102296
C14 C15 1.388260
C14 H22 1.099910
C15 H23 1.102406
C15 C16 1.425135
C16 C17 1.442364
C16 C21 1.425495
C17 C18 1.426536
C18 H27 1.101846
C18 C19 1.387348
C19 C20 1.421731
C19 H28 1.100870
C20 H25 1.100662
C20 C21 1.387517
C21 H26 1.101681
P31 C49 1.867883
P31 C32 1.891935
P31 C66 1.861190
C32 H45 1.112322
C32 C46 1.540146
C32 C33 1.537069
C33 H43 1.108460
C33 H44 1.111958
C33 C34 1.538038
C34 C37 1.533948
C34 H35 1.110550
C34 H36 1.113017
C37 H38 1.110448
C37 H39 1.113533
C37 C40 1.533337
C40 H42 1.110927
C40 H41 1.112414
C40 C46 1.533965
C46 H48 1.105748
C46 H47 1.111169
C49 C50 1.540445
C49 H62 1.113763
C49 C63 1.540963
C50 C51 1.534734
C50 H60 1.109964
C50 H61 1.110372
C51 H53 1.114515
C51 H52 1.110536
C51 C54 1.534289
C54 H56 1.112586
C54 H55 1.110714
C54 C57 1.534430
C57 H59 1.110733
C57 H58 1.114499
C57 C63 1.534775
C63 H64 1.109520
C63 H65 1.109433
C66 C75 1.419470
C66 C67 1.412524
C67 H74 1.099286
C67 C68 1.401150
C68 C70 1.402450
C68 H69 1.100640
C70 C72 1.399461
C70 H71 1.100622
C72 H73 1.100009
C72 C75 1.410524
C75 C76 1.488929
C76 C77 1.414648
C76 C89 1.419010
C77 C83 1.417067
C77 O78 1.359431
O78 C79 1.420753
C79 H81 1.105701
C79 H82 1.111521
C79 H80 1.112577
C83 H84 1.097127
C83 C85 1.408013
C85 C86 1.397417
C85 H88 1.100089
C86 H87 1.095700
C86 C89 1.414571
C89 O90 1.351681
O90 C91 1.424836
C91 H93 1.112384
C91 H94 1.105388
C91 H92 1.111914

Solvation input

CPCM Dielectric -0.01670168Eh

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 -2415.13976403 Eh
Nuclear Repulsion 7175.81359517 Eh
Electronic Energy -9590.95335920 Eh
One Electron Energy -17656.43510018 Eh
Two Electron Energy 8065.48174098 Eh
Potential Energy -4742.66996264 Eh
Kinetic Energy 2327.53019861 Eh
Virial Ratio 2.03764057
MP2 Energy -2419.01439395 Eh
Dispersion correction -0.090128760 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -73.46689 72.66457 -0.80233
y -17.99434 16.42733 -1.56701
z 3.25541 -3.08875 0.16666
μ [Debye] 4.49476

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2415.13976403 Eh
CPCM Dielectric -0.01670168 Eh
Nuclear Repulsion 7175.81359517 Eh
MP2 Energy -2419.01439395 Eh
Dispersion correction -0.090128760 Eh

Report data Creative Commons License
This HTML file Creative Commons License