GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne07-ts-ec2-ec3/3m-cyjohnphos-6cne07-ts-ec2-ec3-orcasp 3m_cyjohnphos_6cne07_ts_ec2_ec3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5472
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H53BNO5PPd
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 O25 2.178159
Pd1 P46 2.227416
Pd1 C35 1.975718
O2 B4 1.484850
O2 H3 0.973204
B4 O25 1.527825
B4 O10 1.447087
B4 O20 1.469500
H5 C6 1.105733
C6 H7 1.109075
C6 H8 1.108403
C6 C12 1.528921
H9 C11 1.108414
O10 C12 1.432073
C11 H15 1.107619
C11 H13 1.108007
C11 C12 1.538269
C12 C18 1.585334
H14 C17 1.108272
H16 C17 1.106089
C17 H22 1.107931
C17 C18 1.537097
C18 O20 1.439270
C18 C21 1.527453
H19 C21 1.105649
C21 H24 1.108729
C21 H23 1.108668
O25 H26 0.978052
O27 H28 0.975337
O27 H29 1.006034
H30 C32 1.100171
H31 C33 1.101892
C32 C33 1.387643
C32 C35 1.432213
C33 C36 1.427126
H34 C37 1.100258
C35 C38 1.394634
C36 C39 1.443337
C36 C37 1.419312
C37 C40 1.399162
C38 C39 1.423706
C38 H41 1.101114
C39 C42 1.427846
C40 C102 1.433052
C40 C43 1.433100
C42 H44 1.100930
C42 C43 1.382561
C43 H45 1.099234
P46 C47 1.866818
P46 C81 1.852185
P46 C64 1.870312
C47 C60 1.537651
C47 C48 1.542041
C47 H63 1.114101
C48 C49 1.534248
C48 H59 1.108929
C48 H58 1.109919
C49 H50 1.109967
C49 H57 1.113464
C49 C51 1.535151
C51 H52 1.110092
C51 C54 1.534792
C51 H53 1.113505
C54 C60 1.537187
C54 H55 1.110184
C54 H56 1.113550
C60 H61 1.111254
C60 H62 1.108970
C64 C65 1.540063
C64 H80 1.111289
C64 C77 1.538470
C65 H67 1.108520
C65 H66 1.111417
C65 C68 1.534968
C68 C70 1.534330
C68 H69 1.109972
C68 H76 1.113415
C70 H72 1.110184
C70 H71 1.113706
C70 C73 1.534543
C73 H74 1.110405
C73 H75 1.112373
C73 C77 1.536691
C77 H79 1.108514
C77 H78 1.109729
C81 C90 1.426597
C81 C82 1.412992
C82 C84 1.400876
C82 H83 1.097572
C84 H85 1.100045
C84 C86 1.400762
C86 C87 1.400981
C86 H89 1.100376
C87 H88 1.100670
C87 C90 1.411583
C90 C91 1.494448
C91 C100 1.411902
C91 C92 1.411353
C92 C94 1.403386
C92 H93 1.100925
C94 H95 1.100750
C94 C96 1.403911
C96 H99 1.100632
C96 C97 1.405738
C97 C100 1.406010
C97 H98 1.101877
C100 H101 1.100572
C102 N103 1.174957

Solvation input

CPCM Dielectric -0.01984868Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2512.59649081 Eh
Nuclear Repulsion 7842.94881457 Eh
Electronic Energy -10355.54530537 Eh
One Electron Energy -19111.15391656 Eh
Two Electron Energy 8755.60861119 Eh
Potential Energy -4936.92224847 Eh
Kinetic Energy 2424.32575766 Eh
Virial Ratio 2.03641043
MP2 Energy -2516.71614483 Eh
Dispersion correction -0.098771481 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.94451 -6.41770 1.52681
y -73.08944 69.98774 -3.10170
z -1.18622 0.79267 -0.39355
μ [Debye] 8.84406

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2512.59649081 Eh
CPCM Dielectric -0.01984868 Eh
Nuclear Repulsion 7842.94881457 Eh
MP2 Energy -2516.71614483 Eh
Dispersion correction -0.098771481 Eh

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