GENERAL INFO

Title: /3f-davephos/3f-davephos-13-t1 3f-davephos-13-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1218
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 2.086756
Pd1 C10 2.358897
Pd1 C9 2.322442
Pd1 O2 1.991216
Pd1 P28 2.293726
O2 H3 0.978938
O4 B7 1.571660
O4 H6 0.982279
O5 B7 1.453774
O5 H26 0.972008
B7 C9 1.648876
B7 O8 1.443371
O8 H27 0.973697
C9 C11 1.441659
C9 C10 1.417480
C10 C14 1.440919
C10 H21 1.102761
C11 C12 1.379453
C11 H19 1.100553
C12 C13 1.436492
C12 H20 1.102202
C13 C18 1.423508
C13 C14 1.439607
C14 C15 1.420634
C15 H24 1.100539
C15 C16 1.390849
C16 C17 1.417859
C16 H25 1.100646
C17 H22 1.100543
C17 C18 1.390215
C18 H23 1.101400
P28 C63 1.851483
P28 C29 1.874160
P28 C46 1.885935
C29 C30 1.537218
C29 C43 1.538824
C29 H42 1.108615
C30 H40 1.107212
C30 H41 1.113626
C30 C31 1.536922
C31 H33 1.113948
C31 C34 1.532775
C31 H32 1.110558
C34 C37 1.532454
C34 H35 1.110456
C34 H36 1.113720
C37 H39 1.110285
C37 C43 1.535028
C37 H38 1.112842
C43 H44 1.112653
C43 H45 1.106795
C46 C60 1.545793
C46 H59 1.116255
C46 C47 1.543064
C47 C48 1.535398
C47 H58 1.109232
C47 H57 1.107149
C48 C51 1.532437
C48 H50 1.114696
C48 H49 1.110732
C51 H52 1.110428
C51 H53 1.111764
C51 C54 1.531396
C54 C60 1.534239
C54 H56 1.110326
C54 H55 1.114510
C60 H62 1.104918
C60 H61 1.110823
C63 C72 1.422508
C63 C64 1.414369
C64 H71 1.099366
C64 C65 1.399860
C65 C67 1.402075
C65 H66 1.100235
C67 H68 1.100491
C67 C69 1.398903
C69 C72 1.415993
C69 H70 1.100582
C72 C73 1.490829
C73 C82 1.430399
C73 C74 1.410878
C74 C76 1.403240
C74 H75 1.101402
C76 C78 1.402316
C76 H77 1.099005
C78 H79 1.101075
C78 C80 1.399770
C80 H81 1.096938
C80 C82 1.418488
C82 N83 1.408036
N83 C88 1.457977
N83 C84 1.454769
C84 H86 1.108954
C84 H87 1.109214
C84 H85 1.118746
C88 H90 1.103783
C88 H89 1.109289
C88 H91 1.118215

Solvation input

CPCM Dielectric -0.01544471Eh

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 -2243.94794958 Eh
Nuclear Repulsion 6734.93456462 Eh
Electronic Energy -8978.88251420 Eh
One Electron Energy -16538.78311286 Eh
Two Electron Energy 7559.90059866 Eh
Potential Energy -4400.69868357 Eh
Kinetic Energy 2156.75073399 Eh
Virial Ratio 2.04042990
MP2 Energy -2247.59401818 Eh
Dispersion correction -0.091307856 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 50.15407 -49.75281 0.40125
y -46.34501 44.65641 -1.68860
z 52.45423 -51.40887 1.04536
μ [Debye] 5.14997

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2243.94794958 Eh
CPCM Dielectric -0.01544471 Eh
Nuclear Repulsion 6734.93456462 Eh
MP2 Energy -2247.59401818 Eh
Dispersion correction -0.091307856 Eh

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