GENERAL INFO

Title: /3f-davephos/3f-davephos-08-c3-boh3 3f-davephos-08-c3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1227
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H49BNO5PPd
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 O9 2.147198
Pd1 C17 1.979581
Pd1 P31 2.269567
Pd1 O7 2.161278
O2 H3 0.974695
O2 B4 1.511830
B4 O6 1.454589
B4 O5 1.456205
B4 O7 1.524107
O5 H29 0.971603
O6 H30 0.971773
O7 H8 0.979004
O9 H11 0.975356
O9 H10 1.057425
H12 C14 1.100503
H13 C15 1.102170
C14 C15 1.388916
C14 C17 1.432994
C15 C18 1.425374
H16 C19 1.101645
C17 C20 1.393017
C18 C19 1.425629
C18 C21 1.443137
C19 C22 1.387450
C20 H24 1.100771
C20 C21 1.427880
C21 C25 1.426875
C22 C26 1.421903
C22 H23 1.100578
C25 H27 1.101601
C25 C26 1.387116
C26 H28 1.100798
P31 C49 1.882200
P31 C32 1.873823
P31 C66 1.859644
C32 H45 1.113165
C32 C46 1.537567
C32 C33 1.540151
C33 C34 1.534487
C33 H43 1.110865
C33 H44 1.113344
C34 H35 1.110405
C34 H36 1.114204
C34 C37 1.532766
C37 H38 1.110375
C37 C40 1.533577
C37 H39 1.111554
C40 H42 1.110839
C40 H41 1.114628
C40 C46 1.535214
C46 H48 1.108762
C46 H47 1.108974
C49 C63 1.538186
C49 C50 1.538031
C49 H62 1.110835
C50 H60 1.109039
C50 C51 1.538119
C50 H61 1.111220
C51 H52 1.110355
C51 H53 1.113065
C51 C54 1.533515
C54 C57 1.532975
C54 H55 1.110143
C54 H56 1.113635
C57 H59 1.110133
C57 H58 1.112504
C57 C63 1.534646
C63 H64 1.112659
C63 H65 1.107067
C66 C75 1.423182
C66 C67 1.416570
C67 H74 1.098677
C67 C68 1.398495
C68 C70 1.404087
C68 H69 1.100341
C70 C72 1.396541
C70 H71 1.100636
C72 C75 1.416046
C72 H73 1.099750
C75 C76 1.488934
C76 C77 1.407906
C76 C85 1.437580
C77 H78 1.099323
C77 C79 1.402539
C79 H80 1.099309
C79 C81 1.399436
C81 H82 1.100459
C81 C83 1.400089
C83 H84 1.096687
C83 C85 1.424054
C85 N86 1.396950
N86 C87 1.451666
N86 C91 1.460091
C87 H89 1.108809
C87 H88 1.107431
C87 H90 1.116183
C91 H93 1.098714
C91 H94 1.112003
C91 H92 1.112515

Solvation input

CPCM Dielectric -0.01626532Eh

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 -2320.25656897 Eh
Nuclear Repulsion 6933.95812130 Eh
Electronic Energy -9254.21469027 Eh
One Electron Energy -17041.21452727 Eh
Two Electron Energy 7786.99983699 Eh
Potential Energy -4553.12505684 Eh
Kinetic Energy 2232.86848786 Eh
Virial Ratio 2.03913714
MP2 Energy -2324.02234169 Eh
Dispersion correction -0.092343188 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.43112 4.83279 0.40167
y 98.07254 -96.30475 1.76779
z -10.35455 10.00423 -0.35032
μ [Debye] 4.69314

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2320.25656897 Eh
CPCM Dielectric -0.01626532 Eh
Nuclear Repulsion 6933.9581213 Eh
MP2 Energy -2324.02234169 Eh
Dispersion correction -0.092343188 Eh

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