GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee06-ec2-h2o/3m-cyjohnphos-6omee06-ec2-h2o-orcasp 3m_cyjohnphos_6omee06_ec2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5400
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H56BO6PPd
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 2.179446
Pd1 O25 2.193288
Pd1 C86 1.987530
Pd1 P30 2.225882
O2 H3 0.974405
O2 B4 1.522007
B4 O10 1.440097
B4 O20 1.461822
B4 O25 1.513581
H5 C6 1.109091
C6 H7 1.108439
C6 H8 1.105735
C6 C12 1.528766
H9 C11 1.107643
O10 C12 1.433083
C11 C12 1.538141
C11 H13 1.108533
C11 H15 1.107683
C12 C18 1.582616
H14 C17 1.108201
H16 C17 1.106782
C17 H22 1.107932
C17 C18 1.538182
C18 O20 1.442880
C18 C21 1.527259
H19 C21 1.105831
C21 H23 1.108806
C21 H24 1.108744
O25 H26 0.979089
O27 H28 0.998316
O27 H29 0.972979
P30 C37 1.852528
P30 C78 1.863626
P30 C61 1.868295
H31 C32 1.100299
C32 C35 1.400816
C32 C34 1.401591
H33 C34 1.097287
C34 C37 1.411556
C35 C38 1.401736
C35 H36 1.100431
C37 C39 1.425771
C38 C39 1.410079
C38 H40 1.100582
C39 C41 1.497360
C41 C42 1.409195
C41 C48 1.413926
C42 C44 1.405373
C42 H43 1.100335
C44 H51 1.100628
C44 C49 1.405661
H45 C47 1.099002
H46 C48 1.099913
C47 C48 1.403646
C47 C49 1.404943
C49 H50 1.099728
H52 C55 1.109745
H53 C56 1.107908
H54 C56 1.112462
C55 C58 1.534213
C55 H57 1.113215
C55 C56 1.534065
C56 C61 1.539005
C58 H60 1.110481
C58 C63 1.535135
C58 H59 1.113767
C61 C64 1.537922
C61 H62 1.111166
C63 C64 1.537362
C63 H67 1.110540
C63 H66 1.113712
C64 H65 1.110484
C64 H68 1.109689
H69 C72 1.110351
H70 C73 1.108593
H71 C73 1.110825
C72 C75 1.533842
C72 H74 1.113677
C72 C73 1.536507
C73 C78 1.540945
C75 H76 1.113351
C75 H77 1.110246
C75 C80 1.534099
C78 C81 1.542299
C78 H79 1.114851
C80 C81 1.533628
C80 H84 1.110213
C80 H83 1.113502
C81 H82 1.108842
C81 H85 1.105789
C86 C88 1.433882
C86 C87 1.391576
C87 C91 1.428029
C87 H98 1.100444
C88 H96 1.102037
C88 C89 1.387461
C89 C90 1.428460
C89 H97 1.101861
C90 C95 1.418499
C90 C91 1.443133
C91 C92 1.422549
C92 C93 1.388839
C92 H100 1.101768
C93 C94 1.426584
C93 H101 1.098295
C94 O102 1.365786
C94 C95 1.395560
C95 H99 1.100149
O102 C103 1.412354
C103 H105 1.106200
C103 H106 1.113878
C103 H104 1.114018

Solvation input

CPCM Dielectric -0.01840050Eh

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 -2534.82500170 Eh
Nuclear Repulsion 7974.17555586 Eh
Electronic Energy -10509.00055756 Eh
One Electron Energy -19408.47825790 Eh
Two Electron Energy 8899.47770034 Eh
Potential Energy -4981.29418571 Eh
Kinetic Energy 2446.46918400 Eh
Virial Ratio 2.03611565
MP2 Energy -2538.98127591 Eh
Dispersion correction -0.098916674 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.82311 10.14129 -1.68182
y 49.05474 -47.30823 1.74650
z 37.91551 -38.12988 -0.21437
μ [Debye] 6.18694

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2534.8250017 Eh
CPCM Dielectric -0.0184005 Eh
Nuclear Repulsion 7974.17555586 Eh
MP2 Energy -2538.98127591 Eh
Dispersion correction -0.098916674 Eh

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