GENERAL INFO

Title: /3e-pcy3/3e-pcy3-56-oh-ref/3e-pcy3-56-oh-ref-orcasp 3e-pcy3-56-oh-ref-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4810
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C18H36O3PPd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
Pd1 O6 2.040150
Pd1 O4 2.039876
Pd1 P8 2.212233
Pd1 O2 2.057404
O2 H3 0.981654
O4 H5 0.983278
O6 H7 0.979102
P8 C43 1.877477
P8 C26 1.876627
P8 C9 1.897087
C9 C22 1.541371
C9 H25 1.117008
C9 C10 1.545461
C10 H11 1.114330
C10 H12 1.107536
C10 C13 1.533112
C13 C15 1.532867
C13 H14 1.111637
C13 H21 1.115948
C15 H17 1.112586
C15 H16 1.112515
C15 C18 1.532838
C18 H19 1.112244
C18 C22 1.536066
C18 H20 1.115707
C22 H24 1.109451
C22 H23 1.114428
C26 H39 1.111850
C26 C40 1.536065
C26 C27 1.540199
C27 H28 1.109973
C27 H38 1.110735
C27 C29 1.534338
C29 C32 1.535563
C29 H30 1.113881
C29 H31 1.111486
C32 C35 1.535116
C32 H34 1.114373
C32 H33 1.112095
C35 H37 1.112256
C35 H36 1.113959
C35 C40 1.537082
C40 H41 1.111112
C40 H42 1.112650
C43 H59 1.116796
C43 C44 1.543982
C43 C56 1.543614
C44 H46 1.109754
C44 H45 1.115839
C44 C47 1.533967
C47 H55 1.116305
C47 H48 1.111944
C47 C49 1.532539
C49 H54 1.112486
C49 H50 1.111986
C49 C51 1.532306
C51 C56 1.534547
C51 H53 1.116363
C51 H52 1.111954
C56 H57 1.115001
C56 H58 1.109550

Solvation input

CPCM Dielectric -0.04403598Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1399.04934341 Eh
Nuclear Repulsion 2719.88614063 Eh
Electronic Energy -4118.93548404 Eh
One Electron Energy -7406.23570146 Eh
Two Electron Energy 3287.30021742 Eh
Potential Energy -2714.34692908 Eh
Kinetic Energy 1315.29758568 Eh
Virial Ratio 2.06367514
MP2 Energy -1401.21148301 Eh
Dispersion correction -0.047253007 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 48.18348 -46.33947 1.84400
y 8.53701 -8.75463 -0.21762
z -142.66876 138.17553 -4.49322
μ [Debye] 12.35762

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1399.04934341 Eh
CPCM Dielectric -0.04403598 Eh
Nuclear Repulsion 2719.88614063 Eh
MP2 Energy -1401.21148301 Eh
Dispersion correction -0.047253007 Eh

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