Title: /3e-pcy3/3e-pcy3-6omee03-ec1/3e-pcy3-6omee03-ec1-orcasp 3e_pcy3_6omee03_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5704
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
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 C80 2.325620
Pd1 C79 2.277085
Pd1 O25 1.987802
Pd1 O15 2.132535
Pd1 P27 2.284409
H2 C6 1.108129
H3 C5 1.109343
H4 C5 1.108504
C5 H9 1.105678
C5 C12 1.529523
C6 C11 1.538530
C6 H7 1.108554
C6 H8 1.106419
H10 C13 1.109144
C11 C12 1.586766
C11 C13 1.529107
C11 O21 1.432887
C12 O16 1.433838
C12 C20 1.538302
C13 H14 1.108637
C13 H22 1.106006
O15 H17 0.977494
O15 B19 1.581589
O16 B19 1.449488
H18 C20 1.107462
B19 C79 1.642240
B19 O21 1.444005
C20 H23 1.108552
C20 H24 1.107855
O25 H26 0.980611
P27 C36 1.869802
P27 C44 1.869002
P27 C62 1.867780
C28 C39 1.537124
C28 H43 1.111538
C28 H42 1.110297
C28 C29 1.532963
C29 H31 1.110814
C29 H32 1.113935
C29 C30 1.533102
C30 C33 1.534522
C30 H34 1.110590
C30 H35 1.110114
C33 H38 1.111188
C33 H37 1.111078
C33 C36 1.543913
C36 H76 1.110356
C36 C39 1.540983
C39 H41 1.109705
C39 H40 1.108478
C44 H78 1.114765
C44 C55 1.542632
C44 C45 1.545582
C45 C46 1.533627
C45 H47 1.108113
C45 H48 1.109759
C46 H51 1.109819
C46 H50 1.113294
C46 C49 1.533408
C49 H54 1.113373
C49 C52 1.533462
C49 H53 1.110307
C52 H56 1.113649
C52 C55 1.537171
C52 H57 1.110472
C55 H58 1.106157
C55 H59 1.110982
C60 C61 1.533675
C60 H75 1.112382
C60 H74 1.110271
C60 C69 1.532820
C61 H63 1.106058
C61 C62 1.542819
C61 H64 1.111847
C62 H77 1.112924
C62 C65 1.541383
C65 H68 1.110585
C65 C66 1.537806
C65 H67 1.107034
C66 C69 1.532960
C66 H70 1.113129
C66 H71 1.110598
C69 H72 1.110399
C69 H73 1.113886
C79 C81 1.444736
C79 C80 1.420396
C80 C84 1.442018
C80 H91 1.104419
C81 H89 1.100674
C81 C82 1.376533
C82 C83 1.439922
C82 H90 1.102157
C83 C84 1.439421
C83 C88 1.413222
C84 C85 1.414629
C85 H93 1.101314
C85 C86 1.393306
C86 H94 1.097762
C86 C87 1.421128
C87 C88 1.401213
C87 O95 1.361816
C88 H92 1.100012
O95 C96 1.415937
C96 H97 1.113534
C96 H98 1.112851
C96 H99 1.105614

Solvation input

CPCM Dielectric -0.01616025Eh

Parameters:

Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):

Pd 2.0200
H 1.2000
C 1.8500
O 2.2940
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2231.72532995 Eh
Nuclear Repulsion 6626.42745043 Eh
Electronic Energy -8858.15278038 Eh
One Electron Energy -16305.17632022 Eh
Two Electron Energy 7447.02353984 Eh
Potential Energy -4376.30122217 Eh
Kinetic Energy 2144.57589221 Eh
Virial Ratio 2.04063714
MP2 Energy -2235.3918036 Eh
Dispersion correction -0.087681195 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -50.97748 48.36488 -2.61260
y -18.09373 15.90781 -2.18593
z -100.26512 99.20405 -1.06107
μ [Debye] 9.06886

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2231.72532995 Eh
CPCM Dielectric -0.01616025 Eh
Nuclear Repulsion 6626.42745043 Eh
MP2 Energy -2235.3918036 Eh
Dispersion correction -0.087681195 Eh

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