GENERAL INFO

Title: /3f-davephos/3f-davephos-16-t2-h2o 3f-davephos-16-t2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1214
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 O7 1.985562
Pd1 C12 2.033585
Pd1 O2 2.165255
Pd1 P31 2.416876
O2 B4 1.405564
O2 H3 0.990418
B4 O6 1.379840
B4 O5 1.346588
O5 H29 1.012464
O6 H30 0.973600
O7 H8 0.976932
O9 H11 1.002698
O9 H10 0.980407
C12 C14 1.430620
C12 C13 1.398032
C13 H24 1.104412
C13 C17 1.430348
C14 H22 1.098841
C14 C15 1.387358
C15 C16 1.426022
C15 H23 1.102551
C16 C21 1.425144
C16 C17 1.441900
C17 C18 1.426235
C18 H27 1.101772
C18 C19 1.387671
C19 C20 1.421407
C19 H28 1.100844
C20 C21 1.387791
C20 H25 1.100647
C21 H26 1.101649
P31 C49 1.886869
P31 C32 1.893529
P31 C66 1.857542
C32 C33 1.540042
C32 H45 1.115381
C32 C46 1.539809
C33 H44 1.108874
C33 C34 1.533950
C33 H43 1.108298
C34 C37 1.531742
C34 H35 1.110332
C34 H36 1.113641
C37 C40 1.531776
C37 H38 1.110181
C37 H39 1.113172
C40 H41 1.113681
C40 H42 1.109832
C40 C46 1.535943
C46 H48 1.106829
C46 H47 1.108646
C49 H62 1.116355
C49 C50 1.544884
C49 C63 1.542522
C50 H61 1.110521
C50 C51 1.534666
C50 H60 1.107028
C51 H52 1.110328
C51 H53 1.114302
C51 C54 1.532517
C54 H56 1.112570
C54 H55 1.110622
C54 C57 1.532979
C57 H59 1.110634
C57 H58 1.114468
C57 C63 1.535173
C63 H64 1.110225
C63 H65 1.107875
C66 C75 1.420147
C66 C67 1.413698
C67 H74 1.100767
C67 C68 1.399755
C68 H69 1.100483
C68 C70 1.403282
C70 H71 1.100598
C70 C72 1.399678
C72 C75 1.414580
C72 H73 1.100701
C75 C76 1.503566
C76 C85 1.443358
C76 C77 1.410851
C77 H78 1.099615
C77 C79 1.404089
C79 C81 1.406169
C79 H80 1.098764
C81 H82 1.100777
C81 C83 1.393125
C83 H84 1.095242
C83 C85 1.432862
C85 N86 1.378044
N86 C91 1.453671
N86 C87 1.453025
C87 H90 1.109082
C87 H88 1.105930
C87 H89 1.104846
C91 H93 1.114357
C91 H94 1.111172
C91 H92 1.103910

Solvation input

CPCM Dielectric -0.01566985Eh

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 -2320.21631852 Eh
Nuclear Repulsion 6895.08671895 Eh
Electronic Energy -9215.30303746 Eh
One Electron Energy -16962.35045856 Eh
Two Electron Energy 7747.04742110 Eh
Potential Energy -4553.01115373 Eh
Kinetic Energy 2232.79483521 Eh
Virial Ratio 2.03915339
MP2 Energy -2323.98265139 Eh
Dispersion correction -0.091394349 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -54.64392 53.12027 -1.52364
y -10.65501 9.62775 -1.02726
z -4.07241 4.87971 0.80730
μ [Debye] 5.10166

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2320.21631852 Eh
CPCM Dielectric -0.01566985 Eh
Nuclear Repulsion 6895.08671895 Eh
MP2 Energy -2323.98265139 Eh
Dispersion correction -0.091394349 Eh

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