GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-39-t2-lig 9c-etjohnphos-39-t2-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/540
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H49BO4P2Pd
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 2.000197
Pd1 O4 2.186340
Pd1 P28 2.387010
Pd1 C9 2.030535
O2 H3 0.977537
O4 B7 1.380022
O4 H6 1.038264
O5 B7 1.369723
O5 H26 0.978789
B7 O8 1.380371
O8 H27 0.973446
C9 C11 1.432546
C9 C10 1.393020
C10 C14 1.428441
C10 H21 1.100352
C11 H19 1.100911
C11 C12 1.388517
C12 H20 1.102793
C12 C13 1.426415
C13 C18 1.425028
C13 C14 1.442512
C14 C15 1.426496
C15 H24 1.101829
C15 C16 1.387937
C16 C17 1.421840
C16 H25 1.100992
C17 H22 1.100792
C17 C18 1.388178
C18 H23 1.101917
P28 C52 1.854397
P28 C50 1.866451
P28 C29 1.862606
C29 C30 1.426112
C29 C48 1.414911
C30 C31 1.412635
C30 C37 1.491135
C31 H32 1.100564
C31 C33 1.400146
C33 C35 1.402151
C33 H34 1.100509
C35 H36 1.100454
C35 C48 1.400577
C37 C38 1.408069
C37 C46 1.412625
C38 C40 1.402006
C38 H39 1.099992
C40 H41 1.100306
C40 C42 1.402613
C42 C44 1.403994
C42 H43 1.100403
C44 H45 1.099453
C44 C46 1.400829
C46 H47 1.101175
C48 H49 1.098359
C50 C51 1.527942
C50 H92 1.111170
C50 H91 1.109466
C51 H80 1.108435
C51 H82 1.108567
C51 H81 1.106343
C52 C53 1.524324
C52 H89 1.111493
C52 H90 1.109594
C53 H83 1.109415
C53 H84 1.109034
C53 H85 1.110264
P54 C55 1.851355
P54 C76 1.866689
P54 C78 1.863871
C55 C74 1.415807
C55 C56 1.424468
C56 C63 1.490154
C56 C57 1.414350
C57 C59 1.399255
C57 H58 1.100815
C59 C61 1.402801
C59 H60 1.100507
C61 C74 1.399939
C61 H62 1.100685
C63 C72 1.410752
C63 C64 1.412178
C64 H65 1.101233
C64 C66 1.402852
C66 H67 1.101036
C66 C68 1.405541
C68 C70 1.404004
C68 H69 1.101082
C70 C72 1.402125
C70 H71 1.103443
C72 H73 1.103855
C74 H75 1.099353
C76 C77 1.527543
C76 H95 1.109542
C76 H96 1.110694
C77 H97 1.109767
C77 H99 1.108196
C77 H98 1.108626
C78 C79 1.530423
C78 H93 1.106286
C78 H94 1.109602
C79 H88 1.108137
C79 H86 1.108441
C79 H87 1.108195

Solvation input

CPCM Dielectric -0.02085175Eh

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 -2759.58232041 Eh
Nuclear Repulsion 7967.32369844 Eh
Electronic Energy -10726.90601885 Eh
One Electron Energy -19707.07545935 Eh
Two Electron Energy 8980.16944050 Eh
Potential Energy -5430.77342876 Eh
Kinetic Energy 2671.19110835 Eh
Virial Ratio 2.03309056
MP2 Energy -2763.60571828 Eh
Dispersion correction -0.102105304 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -58.36857 59.91015 1.54158
y 50.97033 -49.04275 1.92757
z 26.05423 -24.73672 1.31751
μ [Debye] 7.11151

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2759.58232041 Eh
CPCM Dielectric -0.02085175 Eh
Nuclear Repulsion 7967.32369844 Eh
MP2 Energy -2763.60571828 Eh
Dispersion correction -0.102105304 Eh

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