GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne08-ec3-bpinoh/3e-pcy3-6cne08-ec3-bpinoh-orcasp 3e_pcy3_6cne08_ec3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5768
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 O27 2.190113
Pd1 O25 2.194253
Pd1 C35 1.971926
Pd1 P46 2.254288
O2 B4 1.450847
O2 H3 0.972106
B4 O10 1.447869
B4 O20 1.513827
B4 O25 1.524915
H5 C6 1.108728
C6 C12 1.540377
C6 H7 1.108413
C6 H8 1.107542
H9 C11 1.105793
O10 C12 1.427347
C11 C12 1.529572
C11 H15 1.109090
C11 H13 1.108179
C12 C18 1.584321
H14 C17 1.108852
H16 C17 1.108790
C17 C18 1.527865
C17 H22 1.105689
C18 O20 1.433777
C18 C21 1.537364
H19 C21 1.106593
C21 H24 1.107917
C21 H23 1.108424
O25 H26 0.975261
O27 H29 1.033353
O27 H28 0.977153
H30 C32 1.100850
H31 C33 1.101658
C32 C33 1.386550
C32 C35 1.431917
C33 C36 1.427100
H34 C37 1.100204
C35 C38 1.395338
C36 C39 1.443258
C36 C37 1.419309
C37 C40 1.399032
C38 H41 1.100619
C38 C39 1.425938
C39 C42 1.427752
C40 C43 1.432685
C40 C98 1.433084
C42 C43 1.382723
C42 H44 1.101211
C43 H45 1.099197
P46 C81 1.868414
P46 C64 1.862139
P46 C47 1.870042
C47 H60 1.114099
C47 C61 1.539417
C47 C48 1.541547
C48 C49 1.534329
C48 H59 1.112669
C48 H58 1.110311
C49 H51 1.113773
C49 H50 1.110291
C49 C52 1.532591
C52 H53 1.110180
C52 H54 1.112690
C52 C55 1.532863
C55 H56 1.114276
C55 H57 1.109967
C55 C61 1.535034
C61 H62 1.108994
C61 H63 1.108652
C64 C65 1.537561
C64 C78 1.540770
C64 H77 1.113132
C65 H66 1.109734
C65 H67 1.112091
C65 C68 1.537148
C68 H70 1.113019
C68 C71 1.534256
C68 H69 1.110171
C71 H73 1.109993
C71 C74 1.534728
C71 H72 1.113590
C74 H76 1.110073
C74 C78 1.534715
C74 H75 1.113625
C78 H79 1.110078
C78 H80 1.111020
C81 C82 1.539431
C81 C95 1.539396
C81 H94 1.112607
C82 C85 1.533867
C82 H83 1.112265
C82 H84 1.108039
C85 C88 1.533838
C85 H87 1.112925
C85 H86 1.110091
C88 C90 1.533827
C88 H89 1.113661
C88 H93 1.109941
C90 H91 1.110194
C90 H92 1.113151
C90 C95 1.538128
C95 H97 1.108548
C95 H96 1.111325
C98 N99 1.174912

Solvation input

CPCM Dielectric -0.01801236Eh

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 -2285.83495294 Eh
Nuclear Repulsion 6592.42959161 Eh
Electronic Energy -8878.26454456 Eh
One Electron Energy -16308.36160213 Eh
Two Electron Energy 7430.09705758 Eh
Potential Energy -4484.33631538 Eh
Kinetic Energy 2198.50136244 Eh
Virial Ratio 2.03972415
MP2 Energy -2289.57236107 Eh
Dispersion correction -0.085492488 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.00391 9.47579 -1.52812
y 81.01393 -78.40584 2.60809
z 7.73809 -9.39116 -1.65307
μ [Debye] 8.75720

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2285.83495294 Eh
CPCM Dielectric -0.01801236 Eh
Nuclear Repulsion 6592.42959161 Eh
MP2 Energy -2289.57236107 Eh
Dispersion correction -0.085492488 Eh

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