GENERAL INFO

Title: /3h-ruphos/3h-ruphos-16-t2-h2o 3h-ruphos-16-t2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1147
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H56BO7PPd
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 2.031409
Pd1 O2 2.164439
Pd1 O7 1.986656
Pd1 P31 2.411744
O2 H3 0.999242
O2 B4 1.399641
B4 O5 1.345619
B4 O6 1.386107
O5 H29 1.014421
O6 H30 0.973829
O7 H8 0.977310
O9 H10 0.981018
O9 H11 1.003145
C12 C13 1.397677
C12 C14 1.430617
C13 C17 1.430076
C13 H24 1.104078
C14 C15 1.387265
C14 H22 1.098889
C15 H23 1.102650
C15 C16 1.425868
C16 C17 1.442212
C16 C21 1.425240
C17 C18 1.426416
C18 C19 1.387645
C18 H27 1.101762
C19 H28 1.100905
C19 C20 1.421543
C20 C21 1.387794
C20 H25 1.100728
C21 H26 1.101763
P31 C32 1.889450
P31 C66 1.852524
P31 C49 1.881918
C32 C33 1.540600
C32 H45 1.115153
C32 C46 1.541043
C33 C34 1.533550
C33 H44 1.106863
C33 H43 1.107666
C34 C37 1.532300
C34 H36 1.113776
C34 H35 1.110822
C37 C40 1.532499
C37 H38 1.110270
C37 H39 1.113150
C40 C46 1.535436
C40 H42 1.109863
C40 H41 1.113734
C46 H47 1.108319
C46 H48 1.107322
C49 C63 1.541233
C49 H62 1.116208
C49 C50 1.542957
C50 H60 1.108163
C50 C51 1.535053
C50 H61 1.110903
C51 H52 1.110409
C51 H53 1.114364
C51 C54 1.532387
C54 H55 1.110720
C54 C57 1.532694
C54 H56 1.112629
C57 H58 1.114396
C57 H59 1.111209
C57 C63 1.533855
C63 H65 1.107763
C63 H64 1.110595
C66 C67 1.413504
C66 C75 1.415200
C67 C68 1.398963
C67 H74 1.101088
C68 C70 1.404106
C68 H69 1.100614
C70 C72 1.398850
C70 H71 1.100663
C72 C75 1.413703
C72 H73 1.100429
C75 C76 1.495062
C76 C95 1.422794
C76 C77 1.408556
C77 C89 1.405139
C77 O78 1.391942
O78 C79 1.460285
C79 C80 1.523068
C79 C84 1.520436
C79 H88 1.114219
C80 H83 1.108059
C80 H81 1.107994
C80 H82 1.108429
C84 H86 1.107733
C84 H87 1.108492
C84 H85 1.107865
C89 C91 1.398253
C89 H90 1.098431
C91 H94 1.099766
C91 C92 1.401317
C92 H93 1.096831
C92 C95 1.410509
C95 O96 1.355095
O96 C97 1.441600
C97 C103 1.522161
C97 C98 1.528100
C97 H102 1.113212
C98 H100 1.107471
C98 H99 1.108315
C98 H101 1.108823
C103 H105 1.105535
C103 H106 1.107589
C103 H104 1.108674

Solvation input

CPCM Dielectric -0.01841546Eh

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 -2571.86773897 Eh
Nuclear Repulsion 8259.91388291 Eh
Electronic Energy -10831.78162188 Eh
One Electron Energy -20032.64472936 Eh
Two Electron Energy 9200.86310748 Eh
Potential Energy -5055.37809934 Eh
Kinetic Energy 2483.51036037 Eh
Virial Ratio 2.03557762
MP2 Energy -2576.06579786 Eh
Dispersion correction -0.098961051 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -76.15537 73.96160 -2.19377
y 8.20709 -8.39392 -0.18683
z -9.63872 7.91804 -1.72068
μ [Debye] 7.10262

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2571.86773897 Eh
CPCM Dielectric -0.01841546 Eh
Nuclear Repulsion 8259.91388291 Eh
MP2 Energy -2576.06579786 Eh
Dispersion correction -0.098961051 Eh

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