GENERAL INFO

Title: /3f-davephos/3f-davephos-03-c1 3f-davephos-03-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1234
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H47BNO4PPd
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 O4 2.126988
Pd1 O2 2.006506
Pd1 P28 2.266374
O2 H3 0.980973
O4 B7 1.563309
O4 H6 0.984052
O5 B7 1.462990
O5 H26 0.971947
B7 O8 1.436367
B7 C9 1.653611
O8 H27 0.972991
C9 C11 1.438620
C9 C10 1.416206
C10 H21 1.100174
C10 C14 1.444626
C11 C12 1.380080
C11 H19 1.100248
C12 H20 1.102391
C12 C13 1.434590
C13 C18 1.422204
C13 C14 1.438805
C14 C15 1.420165
C15 C16 1.391945
C15 H24 1.100337
C16 H25 1.100414
C16 C17 1.416703
C17 H22 1.100637
C17 C18 1.391625
C18 H23 1.101532
P28 C29 1.863992
P28 C46 1.881981
P28 C63 1.859774
C29 C42 1.539632
C29 H45 1.109456
C29 C30 1.539364
C30 H32 1.111600
C30 C33 1.534662
C30 H31 1.107095
C33 C35 1.533548
C33 H34 1.110274
C33 H41 1.112491
C35 H40 1.110482
C35 H36 1.113920
C35 C37 1.533569
C37 C42 1.537117
C37 H38 1.110606
C37 H39 1.112693
C42 H43 1.109743
C42 H44 1.108593
C46 C60 1.543569
C46 C47 1.547181
C46 H59 1.112510
C47 C50 1.533741
C47 H49 1.110518
C47 H48 1.107407
C50 C53 1.531986
C50 H51 1.109974
C50 H52 1.110635
C53 H58 1.113450
C53 H54 1.110289
C53 C55 1.532138
C55 C60 1.536376
C55 H56 1.113327
C55 H57 1.110411
C60 H62 1.109760
C60 H61 1.107293
C63 C72 1.429155
C63 C64 1.412866
C64 H65 1.095883
C64 C66 1.400066
C66 H67 1.100297
C66 C68 1.400012
C68 C70 1.399840
C68 H69 1.100481
C70 H71 1.100657
C70 C72 1.416200
C72 C73 1.499622
C73 C74 1.412186
C73 C82 1.429205
C74 C76 1.400453
C74 H75 1.100456
C76 H77 1.098141
C76 C78 1.402979
C78 C79 1.399684
C78 H81 1.101165
C79 C82 1.417176
C79 H80 1.096568
C82 N83 1.408417
N83 C88 1.452364
N83 C84 1.456814
C84 H87 1.118536
C84 H86 1.108800
C84 H85 1.103906
C88 H89 1.108327
C88 H91 1.107596
C88 H90 1.118785

Solvation input

CPCM Dielectric -0.01608401Eh

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 -2243.93128983 Eh
Nuclear Repulsion 6799.22687278 Eh
Electronic Energy -9043.15816261 Eh
One Electron Energy -16666.16044427 Eh
Two Electron Energy 7623.00228165 Eh
Potential Energy -4400.66532200 Eh
Kinetic Energy 2156.73403217 Eh
Virial Ratio 2.04043023
MP2 Energy -2247.58294585 Eh
Dispersion correction -0.094580444 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 62.85736 -61.62449 1.23287
y 79.68821 -77.60551 2.08271
z -79.84597 77.34319 -2.50277
μ [Debye] 8.84952

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2243.93128983 Eh
CPCM Dielectric -0.01608401 Eh
Nuclear Repulsion 6799.22687278 Eh
MP2 Energy -2247.58294585 Eh
Dispersion correction -0.094580444 Eh

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