GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee08-ec3-bpinoh/3e-pcy3-6omee08-ec3-bpinoh-orcasp 3e_pcy3_6omee08_ec3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5694
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 O27 2.187996
Pd1 O25 2.203131
Pd1 C35 1.976696
Pd1 P46 2.250454
O2 B4 1.449960
O2 H3 0.972025
B4 O10 1.450852
B4 O20 1.515142
B4 O25 1.522184
H5 C6 1.108693
C6 C12 1.540688
C6 H7 1.108518
C6 H8 1.107574
H9 C11 1.105839
O10 C12 1.426004
C11 H13 1.108239
C11 C12 1.529870
C11 H15 1.109171
C12 C18 1.584393
H14 C17 1.108941
H16 C17 1.108866
C17 C18 1.528228
C17 H22 1.105724
C18 O20 1.431840
C18 C21 1.537795
H19 C21 1.106627
C21 H23 1.108404
C21 H24 1.108037
O25 H26 0.974994
O27 H29 1.031515
O27 H28 0.976664
H30 C32 1.101192
H31 C33 1.101824
C32 C35 1.431760
C32 C33 1.387105
C33 C36 1.428645
H34 C37 1.100139
C35 C38 1.392543
C36 C37 1.418725
C36 C39 1.443800
C37 C40 1.395447
C38 C39 1.429496
C38 H41 1.101005
C39 C42 1.422599
C40 O98 1.365606
C40 C43 1.426381
C42 C43 1.388941
C42 H44 1.101657
C43 H45 1.098256
P46 C64 1.862968
P46 C81 1.869522
P46 C47 1.870967
C47 C48 1.541542
C47 H60 1.114055
C47 C61 1.539255
C48 C49 1.534174
C48 H59 1.112574
C48 H58 1.110278
C49 H51 1.113955
C49 H50 1.110403
C49 C52 1.532633
C52 C55 1.532930
C52 H53 1.110357
C52 H54 1.112526
C55 H56 1.114434
C55 H57 1.110103
C55 C61 1.535110
C61 H62 1.108825
C61 H63 1.108727
C64 C78 1.540658
C64 C65 1.537466
C64 H77 1.113260
C65 H67 1.112162
C65 H66 1.109781
C65 C68 1.537141
C68 H70 1.113073
C68 H69 1.110314
C68 C71 1.534350
C71 C74 1.534789
C71 H72 1.113665
C71 H73 1.110132
C74 C78 1.534641
C74 H76 1.110176
C74 H75 1.113597
C78 H79 1.110039
C78 H80 1.110967
C81 C95 1.539064
C81 C82 1.539383
C81 H94 1.112577
C82 C85 1.533764
C82 H83 1.112458
C82 H84 1.107816
C85 H86 1.110216
C85 C88 1.533801
C85 H87 1.112723
C88 C90 1.533900
C88 H89 1.113820
C88 H93 1.110170
C90 H91 1.110410
C90 H92 1.113106
C90 C95 1.538174
C95 H97 1.108572
C95 H96 1.111564
O98 C99 1.412530
C99 H102 1.113952
C99 H101 1.113865
C99 H100 1.106181

Solvation input

CPCM Dielectric -0.01528738Eh

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 -2308.05472983 Eh
Nuclear Repulsion 6703.89011772 Eh
Electronic Energy -9011.94484755 Eh
One Electron Energy -16566.04826419 Eh
Two Electron Energy 7554.10341664 Eh
Potential Energy -4528.76868375 Eh
Kinetic Energy 2220.71395392 Eh
Virial Ratio 2.03933004
MP2 Energy -2311.83060702 Eh
Dispersion correction -0.086042439 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.29259 -6.53754 0.75505
y 70.05262 -68.59902 1.45360
z 27.20079 -26.81767 0.38312
μ [Debye] 4.27584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.05472983 Eh
CPCM Dielectric -0.01528738 Eh
Nuclear Repulsion 6703.89011772 Eh
MP2 Energy -2311.83060702 Eh
Dispersion correction -0.086042439 Eh

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