GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee17-et2-h2o/3e-pcy3-6omee17-et2-h2o-orcasp 3e_pcy3_6omee17_et2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5682
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H58BO6PPd
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 C82 2.026304
Pd1 O2 1.984775
Pd1 O7 2.209665
Pd1 P30 2.379922
O2 H3 0.977506
O4 H5 0.979379
O4 H6 0.988771
O7 H8 1.034652
O7 B9 1.371921
B9 O15 1.378931
B9 O25 1.381927
H10 C11 1.107273
C11 H12 1.107788
C11 H13 1.107948
C11 C17 1.533017
H14 C16 1.108301
O15 C17 1.454653
C16 C17 1.525265
C16 H18 1.105185
C16 H20 1.107705
C17 C23 1.584723
H19 C22 1.108350
H21 C22 1.107676
C22 C23 1.524165
C22 H27 1.105286
C23 O25 1.459103
C23 C26 1.532643
H24 C26 1.107172
C26 H28 1.107947
C26 H29 1.107368
P30 C47 1.875843
P30 C39 1.861903
P30 C65 1.871294
C31 H45 1.110772
C31 C32 1.534453
C31 C42 1.536863
C31 H46 1.113225
C32 H34 1.110572
C32 H35 1.114011
C32 C33 1.534820
C33 H38 1.110569
C33 H37 1.112863
C33 C36 1.534723
C36 H41 1.111404
C36 C39 1.540750
C36 H40 1.109989
C39 C42 1.536256
C39 H79 1.114426
C42 H43 1.110156
C42 H44 1.112434
C47 H81 1.114410
C47 C48 1.541028
C47 C58 1.541695
C48 C49 1.534742
C48 H50 1.109549
C48 H51 1.112660
C49 C52 1.532838
C49 H54 1.110446
C49 H53 1.114471
C52 C55 1.532344
C52 H56 1.110625
C52 H57 1.113190
C55 C58 1.533095
C55 H60 1.111475
C55 H59 1.114034
C58 H61 1.108297
C58 H62 1.113674
C63 H77 1.110681
C63 C72 1.534367
C63 H78 1.114154
C63 C64 1.537533
C64 H66 1.109338
C64 H67 1.111360
C64 C65 1.538280
C65 C68 1.540065
C65 H80 1.113050
C68 H71 1.112168
C68 H70 1.108604
C68 C69 1.534907
C69 H74 1.110466
C69 H73 1.113553
C69 C72 1.534217
C72 H75 1.110671
C72 H76 1.113680
C82 C83 1.398464
C82 C84 1.436486
C83 H94 1.103541
C83 C87 1.433374
C84 C85 1.387784
C84 H92 1.100804
C85 C86 1.430128
C85 H93 1.102695
C86 C87 1.444165
C86 C91 1.418266
C87 C88 1.422418
C88 H96 1.101446
C88 C89 1.388765
C89 H97 1.098258
C89 C90 1.426376
C90 O98 1.364725
C90 C91 1.395654
C91 H95 1.100186
O98 C99 1.413168
C99 H100 1.113764
C99 H102 1.113703
C99 H101 1.106121

Solvation input

CPCM Dielectric -0.01524173Eh

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 -2308.01284426 Eh
Nuclear Repulsion 6627.02206927 Eh
Electronic Energy -8935.03491353 Eh
One Electron Energy -16411.84192108 Eh
Two Electron Energy 7476.80700755 Eh
Potential Energy -4528.64082214 Eh
Kinetic Energy 2220.62797788 Eh
Virial Ratio 2.03935142
MP2 Energy -2311.78385804 Eh
Dispersion correction -0.084123494 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 47.96707 -47.28938 0.67770
y -55.61434 53.41472 -2.19961
z -11.88835 11.97770 0.08934
μ [Debye] 5.85472

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.01284426 Eh
CPCM Dielectric -0.01524173 Eh
Nuclear Repulsion 6627.02206927 Eh
MP2 Energy -2311.78385804 Eh
Dispersion correction -0.084123494 Eh

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