GENERAL INFO

Title: /3o-davephos/3o-davephos-06-c2-h2o/3o-davephos-06-c2-h2o-orcasp 3o-davephos-06-c2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4142
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 C12 1.988777
Pd1 O2 2.176938
Pd1 O7 2.203596
Pd1 P31 2.235564
O2 H3 0.992816
O2 B4 1.523833
B4 O6 1.440763
B4 O5 1.461917
B4 O7 1.526979
O5 H29 0.972414
O6 H30 0.972406
O7 H8 0.981846
O9 H11 1.000013
O9 H10 0.982584
C12 C14 1.427634
C12 C13 1.395122
C13 C17 1.427878
C13 H24 1.102724
C14 C15 1.388909
C14 H22 1.098048
C15 C16 1.424563
C15 H23 1.102448
C16 C17 1.443179
C16 C21 1.425761
C17 C18 1.427306
C18 H27 1.101364
C18 C19 1.386946
C19 H28 1.100847
C19 C20 1.422204
C20 H25 1.100700
C20 C21 1.387246
C21 H26 1.101760
P31 C66 1.857814
P31 C49 1.870177
P31 C32 1.870757
C32 C33 1.540167
C32 H45 1.114523
C32 C46 1.541967
C33 H44 1.111194
C33 C34 1.536763
C33 H43 1.108283
C34 H35 1.110307
C34 C37 1.534375
C34 H36 1.113665
C37 C40 1.534098
C37 H38 1.110093
C37 H39 1.113515
C40 H42 1.109727
C40 H41 1.113042
C40 C46 1.534099
C46 H47 1.110017
C46 H48 1.105419
C49 H62 1.111221
C49 C63 1.537759
C49 C50 1.539432
C50 C51 1.534360
C50 H61 1.111684
C50 H60 1.108207
C51 H52 1.110095
C51 C54 1.534097
C51 H53 1.112556
C54 C57 1.534468
C54 H55 1.110240
C54 H56 1.113760
C57 C63 1.537183
C57 H59 1.110391
C57 H58 1.112433
C63 H64 1.109563
C63 H65 1.108684
C66 C75 1.427464
C66 C67 1.413722
C67 C68 1.400975
C67 H74 1.097208
C68 H69 1.100210
C68 C70 1.401273
C70 C72 1.399852
C70 H71 1.100387
C72 H73 1.100753
C72 C75 1.413745
C75 C76 1.496245
C76 C85 1.438169
C76 C77 1.410032
C77 H78 1.100761
C77 C79 1.400624
C79 C81 1.402012
C79 H80 1.099451
C81 C83 1.400647
C81 H82 1.100739
C83 H84 1.096683
C83 C85 1.425612
C85 N86 1.398875
N86 C91 1.458310
N86 C87 1.457641
C87 H88 1.107323
C87 H90 1.100983
C87 H89 1.117831
C91 H92 1.104775
C91 H94 1.118212
C91 H93 1.107120

Solvation input

CPCM Dielectric -0.01746453Eh

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 -2320.25463306 Eh
Nuclear Repulsion 6972.47787616 Eh
Electronic Energy -9292.73250921 Eh
One Electron Energy -17116.46632217 Eh
Two Electron Energy 7823.73381295 Eh
Potential Energy -4553.09668207 Eh
Kinetic Energy 2232.84204901 Eh
Virial Ratio 2.03914857
MP2 Energy -2324.02588402 Eh
Dispersion correction -0.093456396 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.48959 -3.53357 0.95602
y -101.12179 97.97082 -3.15097
z -8.55092 7.13717 -1.41374
μ [Debye] 9.10846

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2320.25463306 Eh
CPCM Dielectric -0.01746453 Eh
Nuclear Repulsion 6972.47787616 Eh
MP2 Energy -2324.02588402 Eh
Dispersion correction -0.093456396 Eh

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