GENERAL INFO

Title: /3i-pad3/3i-pad3-02-ts-rxt-c1/3i-pad3-02-ts-rxt-c1-orcasp 3i-pad3-02-ts-rxt-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4554
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H56BO4PPd
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 2.115866
Pd1 O7 2.009226
Pd1 P28 2.279247
O2 H4 0.978321
O2 B5 1.571381
O3 B5 1.437863
O3 H27 0.971846
B5 O6 1.464926
B5 C9 1.635767
O6 H26 0.975230
O7 H8 0.979684
C9 C11 1.434261
C9 C10 1.404345
C10 H21 1.102769
C10 C14 1.432778
C11 C12 1.382854
C11 H19 1.101079
C12 H20 1.102220
C12 C13 1.431145
C13 C18 1.423627
C13 C14 1.439794
C14 C15 1.423403
C15 C16 1.389631
C15 H24 1.101649
C16 C17 1.419784
C16 H25 1.100771
C17 H22 1.100664
C17 C18 1.389986
C18 H23 1.101619
P28 C79 1.922796
P28 C54 1.936608
P28 C29 1.928125
C29 C43 1.548824
C29 C30 1.554528
C29 C38 1.553611
C30 H32 1.111306
C30 H31 1.105645
C30 C33 1.542106
C33 C44 1.539862
C33 H45 1.110786
C33 C34 1.536463
C34 H37 1.111561
C34 H35 1.110268
C34 C36 1.535619
C36 H42 1.108873
C36 C41 1.538279
C36 C38 1.541689
C38 H39 1.107173
C38 H40 1.101908
C41 H53 1.111361
C41 H52 1.111783
C41 C46 1.538650
C43 C46 1.545213
C43 H49 1.106320
C43 H50 1.108577
C44 H47 1.111208
C44 C46 1.540002
C44 H48 1.111984
C46 H51 1.111120
C54 C73 1.554977
C54 C76 1.550486
C54 C55 1.558187
C55 C58 1.542734
C55 H56 1.106303
C55 H57 1.103981
C58 C70 1.539440
C58 H59 1.110801
C58 C60 1.537290
C60 H61 1.111703
C60 H62 1.110004
C60 C63 1.537459
C63 C65 1.538270
C63 C73 1.542996
C63 H64 1.111120
C65 H69 1.111423
C65 H68 1.111955
C65 C66 1.538240
C66 H67 1.111221
C66 C76 1.544993
C66 C70 1.539659
C70 H72 1.111371
C70 H71 1.111839
C73 H75 1.106586
C73 H74 1.107186
C76 H78 1.108823
C76 H77 1.106548
C79 C101 1.550267
C79 C98 1.550167
C79 C80 1.556005
C80 C83 1.541164
C80 H81 1.111043
C80 H82 1.103910
C83 C85 1.537166
C83 H84 1.110896
C83 C95 1.540154
C85 H86 1.111404
C85 H87 1.110655
C85 C88 1.536740
C88 H89 1.110713
C88 C98 1.542049
C88 C90 1.539036
C90 H93 1.111573
C90 H94 1.111230
C90 C91 1.539381
C91 C101 1.545042
C91 H92 1.110941
C91 C95 1.539854
C95 H96 1.111545
C95 H97 1.111146
C98 H100 1.106363
C98 H99 1.108529
C101 H102 1.106531
C101 H103 1.108083

Solvation input

CPCM Dielectric -0.01431309Eh

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 -2346.65780404 Eh
Nuclear Repulsion 7672.43661395 Eh
Electronic Energy -10019.09441798 Eh
One Electron Energy -18546.90571366 Eh
Two Electron Energy 8527.81129568 Eh
Potential Energy -4605.79612451 Eh
Kinetic Energy 2259.13832047 Eh
Virial Ratio 2.03874021
MP2 Energy -2350.55815106 Eh
Dispersion correction -0.105028745 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.64067 -33.01302 0.62764
y -78.55759 75.88134 -2.67625
z 135.84472 -133.60302 2.24169
μ [Debye] 9.01584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2346.65780404 Eh
CPCM Dielectric -0.01431309 Eh
Nuclear Repulsion 7672.43661395 Eh
MP2 Energy -2350.55815106 Eh
Dispersion correction -0.105028745 Eh

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