GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-11-c4 2j-ptbu3-11-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1649
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C22H37O2PPd
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 2.048214
Pd1 P24 2.358420
Pd1 O2 1.979201
O2 H3 0.990316
O4 H5 0.978931
H6 C7 1.099837
C7 C9 1.430990
C7 C8 1.404377
C8 H19 1.099374
C8 C12 1.436671
C9 C10 1.381549
C9 H17 1.100384
C10 H18 1.101517
C10 C11 1.433809
C11 C16 1.421959
C11 C12 1.440410
C12 C13 1.421191
C13 H22 1.101115
C13 C14 1.390176
C14 C15 1.418239
C14 H23 1.100473
C15 C16 1.390143
C15 H20 1.100529
C16 H21 1.101331
P24 C38 1.952289
P24 C25 1.934475
P24 C51 1.939586
C25 C26 1.542380
C25 C34 1.539441
C25 C30 1.541354
C26 H29 1.101500
C26 H28 1.111198
C26 H27 1.106471
C30 H33 1.105411
C30 H32 1.108707
C30 H31 1.110550
C34 H37 1.105125
C34 H35 1.104982
C34 H36 1.111293
C38 C39 1.543502
C38 C43 1.545137
C38 C47 1.539345
C39 H40 1.105002
C39 H42 1.111165
C39 H41 1.105667
C43 H44 1.111242
C43 H45 1.104509
C43 H46 1.106899
C47 H49 1.110949
C47 H50 1.106700
C47 H48 1.105311
C51 C60 1.538308
C51 C56 1.542360
C51 C52 1.536906
C52 H53 1.100754
C52 H55 1.108925
C52 H54 1.102266
C56 H58 1.104758
C56 H57 1.108042
C56 H59 1.110560
C60 H63 1.102958
C60 H61 1.111551
C60 H62 1.106560

Solvation input

CPCM Dielectric -0.01350993Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -1476.39731375 Eh
Nuclear Repulsion 3158.84048213 Eh
Electronic Energy -4635.23779589 Eh
One Electron Energy -8357.11986860 Eh
Two Electron Energy 3721.88207271 Eh
Potential Energy -2868.61819971 Eh
Kinetic Energy 1392.22088595 Eh
Virial Ratio 2.06046198
MP2 Energy -1478.72036754 Eh
Dispersion correction -0.057492269 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.63315 -14.14120 -0.50805
y -97.24213 94.95578 -2.28635
z 74.56146 -72.13079 2.43067
μ [Debye] 8.57971

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1476.39731375 Eh
CPCM Dielectric -0.01350993 Eh
Nuclear Repulsion 3158.84048213 Eh
MP2 Energy -1478.72036754 Eh
Dispersion correction -0.057492269 Eh

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