GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne08-ec3-bpinoh/3m-cyjohnphos-6cne08-ec3-bpinoh-orcasp 3m_cyjohnphos_6cne08_ec3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5470
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 C35 1.981691
Pd1 P46 2.253846
Pd1 O25 2.198149
Pd1 O27 2.177654
O2 B4 1.489878
O2 H3 0.973649
B4 O25 1.515008
B4 O20 1.491138
B4 O10 1.441026
H5 C6 1.106319
C6 C12 1.538945
C6 H7 1.108284
C6 H8 1.107881
H9 C11 1.109061
O10 C12 1.430018
C11 C12 1.528914
C11 H15 1.108255
C11 H13 1.105826
C12 C18 1.583339
H14 C17 1.105646
H16 C17 1.108982
C17 H22 1.108868
C17 C18 1.528462
C18 C21 1.537747
C18 O20 1.434127
H19 C21 1.107750
C21 H23 1.108337
C21 H24 1.108188
O25 H26 0.978401
O27 H28 1.011046
O27 H29 1.008963
H30 C32 1.100688
H31 C33 1.101684
C32 C33 1.387032
C32 C35 1.431107
C33 C36 1.427188
H34 C37 1.100235
C35 C38 1.393017
C36 C39 1.442715
C36 C37 1.419295
C37 C40 1.399241
C38 H41 1.100741
C38 C39 1.424266
C39 C42 1.427510
C40 C102 1.433127
C40 C43 1.432865
C42 H44 1.100998
C42 C43 1.382753
C43 H45 1.099235
P46 C81 1.852425
P46 C47 1.864892
P46 C64 1.869701
C47 C60 1.538416
C47 H63 1.114305
C47 C48 1.542991
C48 H58 1.109525
C48 H59 1.109297
C48 C49 1.533934
C49 H50 1.109965
C49 H57 1.113310
C49 C51 1.534885
C51 H52 1.109980
C51 C54 1.534446
C51 H53 1.113443
C54 H56 1.113480
C54 H55 1.110088
C54 C60 1.537182
C60 H62 1.108751
C60 H61 1.111206
C64 H80 1.111137
C64 C65 1.539021
C64 C77 1.538608
C65 H66 1.111501
C65 H67 1.106659
C65 C68 1.534118
C68 C70 1.533919
C68 H76 1.112834
C68 H69 1.109909
C70 H72 1.110152
C70 H71 1.113684
C70 C73 1.534702
C73 H74 1.110394
C73 H75 1.112796
C73 C77 1.536792
C77 H79 1.108174
C77 H78 1.110137
C81 C90 1.425697
C81 C82 1.411587
C82 C84 1.401194
C82 H83 1.097531
C84 C86 1.401095
C84 H85 1.099973
C86 C87 1.401044
C86 H89 1.100354
C87 C90 1.411176
C87 H88 1.100636
C90 C91 1.493499
C91 C92 1.411298
C91 C100 1.411193
C92 H93 1.100761
C92 C94 1.403146
C94 C96 1.404640
C94 H95 1.100590
C96 H99 1.100402
C96 C97 1.405241
C97 C100 1.405502
C97 H98 1.101436
C100 H101 1.102004
C102 N103 1.175039

Solvation input

CPCM Dielectric -0.02115729Eh

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 -2512.60400603 Eh
Nuclear Repulsion 7869.25328804 Eh
Electronic Energy -10381.85729407 Eh
One Electron Energy -19163.04614254 Eh
Two Electron Energy 8781.18884848 Eh
Potential Energy -4936.88465115 Eh
Kinetic Energy 2424.28064512 Eh
Virial Ratio 2.03643281
MP2 Energy -2516.72449481 Eh
Dispersion correction -0.099067503 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.60256 -10.65315 1.94940
y -75.25443 72.14767 -3.10675
z -59.04916 57.76399 -1.28517
μ [Debye] 9.87833

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2512.60400603 Eh
CPCM Dielectric -0.02115729 Eh
Nuclear Repulsion 7869.25328804 Eh
MP2 Energy -2516.72449481 Eh
Dispersion correction -0.099067503 Eh

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