GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne17-et2-h2o/3e-pcy3-6cne17-et2-h2o-orcasp 3e_pcy3_6cne17_et2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5756
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H55BNO5PPd
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 1.985354
Pd1 C82 2.026011
Pd1 O7 2.209023
Pd1 P30 2.381461
O2 H3 0.977182
O4 H5 0.980161
O4 H6 0.986001
O7 H8 1.034390
O7 B9 1.375293
B9 O25 1.383756
B9 O15 1.376308
H10 C11 1.107204
C11 H13 1.107898
C11 C17 1.532678
C11 H12 1.107708
H14 C16 1.108218
O15 C17 1.456498
C16 C17 1.524971
C16 H18 1.105105
C16 H20 1.107637
C17 C23 1.585035
H19 C22 1.108245
H21 C22 1.107682
C22 H27 1.105184
C22 C23 1.523853
C23 C26 1.532191
C23 O25 1.461557
H24 C26 1.107019
C26 H29 1.107352
C26 H28 1.108075
P30 C47 1.874750
P30 C39 1.860730
P30 C65 1.870576
C31 H45 1.110637
C31 C32 1.534450
C31 C42 1.536851
C31 H46 1.113195
C32 H34 1.110428
C32 H35 1.113955
C32 C33 1.534776
C33 H38 1.110470
C33 H37 1.112866
C33 C36 1.534628
C36 H41 1.111186
C36 C39 1.540988
C36 H40 1.110040
C39 C42 1.536518
C39 H79 1.114327
C42 H43 1.110164
C42 H44 1.112399
C47 C48 1.540961
C47 H81 1.114250
C47 C58 1.541994
C48 H50 1.109485
C48 C49 1.534845
C48 H51 1.112404
C49 C52 1.532833
C49 H54 1.110326
C49 H53 1.114340
C52 C55 1.532323
C52 H56 1.110475
C52 H57 1.113242
C55 C58 1.533163
C55 H60 1.111486
C55 H59 1.113881
C58 H61 1.108390
C58 H62 1.114067
C63 C72 1.534253
C63 H77 1.110597
C63 H78 1.114070
C63 C64 1.537580
C64 H67 1.111359
C64 H66 1.109240
C64 C65 1.538668
C65 C68 1.540097
C65 H80 1.112862
C68 H71 1.112128
C68 H70 1.108505
C68 C69 1.534876
C69 H74 1.110372
C69 C72 1.534133
C69 H73 1.113594
C72 H76 1.113619
C72 H75 1.110557
C82 C83 1.401129
C82 C84 1.435613
C83 H94 1.103170
C83 C87 1.429935
C84 C85 1.387475
C84 H92 1.100052
C85 H93 1.102469
C85 C86 1.428005
C86 C91 1.419440
C86 C87 1.443809
C87 C88 1.427745
C88 H96 1.101035
C88 C89 1.382643
C89 H97 1.099202
C89 C90 1.432665
C90 C98 1.433256
C90 C91 1.398746
C91 H95 1.100246
C98 N99 1.174820

Solvation input

CPCM Dielectric -0.01772929Eh

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 -2285.79249288 Eh
Nuclear Repulsion 6528.11431051 Eh
Electronic Energy -8813.90680340 Eh
One Electron Energy -16179.31796656 Eh
Two Electron Energy 7365.41116316 Eh
Potential Energy -4484.21168270 Eh
Kinetic Energy 2198.41918982 Eh
Virial Ratio 2.03974370
MP2 Energy -2289.52508658 Eh
Dispersion correction -0.083660882 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 72.44400 -68.81652 3.62748
y -63.61613 60.53660 -3.07953
z -20.26775 19.37158 -0.89616
μ [Debye] 12.30745

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2285.79249288 Eh
CPCM Dielectric -0.01772929 Eh
Nuclear Repulsion 6528.11431051 Eh
MP2 Energy -2289.52508658 Eh
Dispersion correction -0.083660882 Eh

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