GENERAL INFO

Title: /3o-davephos/3o-davephos-01-rxt/3o-davephos-01-rxt-orcasp 3o-davephos-01-rxt-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4152
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 P28 2.234747
Pd1 O2 2.000461
Pd1 O4 2.173459
Pd1 O8 2.114727
O2 H3 0.979296
O4 B7 1.547748
O4 H6 0.979414
O5 B7 1.430766
O5 H26 0.971124
B7 C9 1.610625
B7 O8 1.559500
O8 H27 0.983664
C9 C11 1.430952
C9 C10 1.393255
C10 H21 1.102251
C10 C14 1.425935
C11 H19 1.103024
C11 C12 1.386912
C12 C13 1.426485
C12 H20 1.102092
C13 C18 1.425657
C13 C14 1.443076
C14 C15 1.426580
C15 C16 1.387484
C15 H24 1.101684
C16 H25 1.100843
C16 C17 1.422120
C17 C18 1.387635
C17 H22 1.100804
C18 H23 1.101707
P28 C63 1.856476
P28 C46 1.872039
P28 C29 1.882478
C29 H42 1.115875
C29 C43 1.546030
C29 C30 1.543319
C30 H41 1.111420
C30 C31 1.535166
C30 H40 1.107526
C31 C34 1.531525
C31 H32 1.110444
C31 H33 1.114606
C34 C37 1.531151
C34 H36 1.111012
C34 H35 1.110339
C37 H38 1.114448
C37 H39 1.110057
C37 C43 1.534624
C43 H44 1.111696
C43 H45 1.105341
C46 C47 1.537434
C46 H59 1.109397
C46 C60 1.538946
C47 C48 1.537394
C47 H58 1.113721
C47 H57 1.107435
C48 H49 1.110503
C48 H50 1.113961
C48 C51 1.532918
C51 H52 1.110420
C51 H53 1.113669
C51 C54 1.532426
C54 H56 1.110219
C54 C60 1.534695
C54 H55 1.112933
C60 H62 1.107006
C60 H61 1.112374
C63 C64 1.414380
C63 C72 1.423484
C64 C65 1.400046
C64 H71 1.099426
C65 H66 1.100212
C65 C67 1.401964
C67 H68 1.100478
C67 C69 1.399027
C69 H70 1.100638
C69 C72 1.415817
C72 C73 1.491677
C73 C74 1.411624
C73 C82 1.431099
C74 H75 1.101974
C74 C76 1.403470
C76 C78 1.403118
C76 H77 1.098695
C78 H79 1.101280
C78 C80 1.400432
C80 C82 1.419469
C80 H81 1.096821
C82 N83 1.405209
N83 C88 1.457298
N83 C84 1.454717
C84 H86 1.109586
C84 H85 1.109057
C84 H87 1.118582
C88 H91 1.103359
C88 H89 1.117899
C88 H90 1.109762

Solvation input

CPCM Dielectric -0.01572397Eh

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 -2243.95698551 Eh
Nuclear Repulsion 6604.42726114 Eh
Electronic Energy -8848.38424665 Eh
One Electron Energy -16277.33772316 Eh
Two Electron Energy 7428.95347652 Eh
Potential Energy -4400.64298211 Eh
Kinetic Energy 2156.68599660 Eh
Virial Ratio 2.04046532
MP2 Energy -2247.59579968 Eh
Dispersion correction -0.090098452 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.96116 11.91351 1.95235
y 98.35684 -96.37269 1.98415
z -25.47774 25.26861 -0.20912
μ [Debye] 7.09531

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2243.95698551 Eh
CPCM Dielectric -0.01572397 Eh
Nuclear Repulsion 6604.42726114 Eh
MP2 Energy -2247.59579968 Eh
Dispersion correction -0.090098452 Eh

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