GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-41-p1-boh3 3a-iprjohnphos-41-p1-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1481
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C46H57BO4P2Pd
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 2.097601
Pd1 C9 2.034885
Pd1 P70 2.304703
O2 H3 0.977925
O4 B7 1.383682
O4 H6 0.973243
O5 B7 1.384129
O5 H26 0.993009
B7 O8 1.373397
O8 H27 1.002400
C9 C10 1.392275
C9 C11 1.429393
C10 C14 1.428683
C10 H21 1.098100
C11 H19 1.098782
C11 C12 1.389173
C12 H20 1.102205
C12 C13 1.423958
C13 C18 1.425793
C13 C14 1.441829
C14 C15 1.426731
C15 C16 1.387049
C15 H24 1.101306
C16 H25 1.100811
C16 C17 1.422160
C17 C18 1.387220
C17 H22 1.100720
C18 H23 1.101662
P28 C39 1.893921
P28 C29 1.905526
P28 C49 1.865806
C29 H38 1.112303
C29 C30 1.532685
C29 C34 1.533727
C30 H33 1.104074
C30 H32 1.110473
C30 H31 1.106375
C34 H37 1.106196
C34 H36 1.110237
C34 H35 1.108433
C39 H48 1.107000
C39 C44 1.527403
C39 C40 1.530833
C40 H43 1.104956
C40 H41 1.106275
C40 H42 1.109983
C44 H45 1.109718
C44 H47 1.106550
C44 H46 1.106127
C49 C50 1.428108
C49 C68 1.411172
C50 C51 1.495183
C50 C62 1.413396
C51 C60 1.411785
C51 C52 1.412034
C52 H59 1.100452
C52 C53 1.402391
C53 H54 1.100782
C53 C55 1.403972
C55 C57 1.403796
C55 H56 1.100505
C57 H58 1.100709
C57 C60 1.402888
C60 H61 1.098417
C62 H63 1.100949
C62 C64 1.401017
C64 C66 1.399592
C64 H65 1.100762
C66 C68 1.400873
C66 H67 1.100035
C68 H69 1.098894
P70 C81 1.897225
P70 C71 1.892960
P70 C91 1.869028
C71 H72 1.110021
C71 C77 1.535997
C71 C73 1.528912
C73 H74 1.103818
C73 H75 1.104682
C73 H76 1.109649
C77 H78 1.109021
C77 H79 1.109411
C77 H80 1.106703
C81 C83 1.530256
C81 H82 1.109095
C81 C87 1.532603
C83 H86 1.109495
C83 H85 1.104063
C83 H84 1.107356
C87 H88 1.106729
C87 H90 1.109807
C87 H89 1.110073
C91 C110 1.414991
C91 C92 1.430833
C92 C93 1.496371
C92 C104 1.417514
C93 C102 1.408710
C93 C94 1.416008
C94 H101 1.100773
C94 C95 1.400397
C95 H96 1.100542
C95 C97 1.403954
C97 C99 1.402126
C97 H98 1.100462
C99 H100 1.100264
C99 C102 1.403590
C102 H103 1.100257
C104 H105 1.100042
C104 C106 1.398047
C106 H107 1.100330
C106 C108 1.398961
C108 H109 1.100251
C108 C110 1.400437
C110 H111 1.096327

Solvation input

CPCM Dielectric -0.02304467Eh

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 -2916.29793681 Eh
Nuclear Repulsion 9136.81827879 Eh
Electronic Energy -12053.11621560 Eh
One Electron Energy -22250.57332094 Eh
Two Electron Energy 10197.45710535 Eh
Potential Energy -5743.47667447 Eh
Kinetic Energy 2827.17873766 Eh
Virial Ratio 2.03152231
MP2 Energy -2920.66791375 Eh
Dispersion correction -0.117248156 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 57.34709 -54.43755 2.90954
y 25.34715 -21.89727 3.44988
z -19.80184 19.31947 -0.48237
μ [Debye] 11.53645

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2916.29793681 Eh
CPCM Dielectric -0.02304467 Eh
Nuclear Repulsion 9136.81827879 Eh
MP2 Energy -2920.66791375 Eh
Dispersion correction -0.117248156 Eh

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