GENERAL INFO

Title: /3e-pcy3/3e-pcy3-49-t-ref/3e-pcy3-49-t-ref-orcasp 3e-pcy3-49-t-ref-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4824
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C18H35O2PPd
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 P6 2.184179
Pd1 O4 1.976776
Pd1 O2 2.012702
O2 H3 0.978485
O4 H5 0.978318
P6 C41 1.867611
P6 C23 1.878018
P6 C15 1.866470
C7 C8 1.533708
C7 H21 1.110148
C7 H22 1.113190
C7 C18 1.536481
C8 C9 1.534324
C8 H11 1.113453
C8 H10 1.109961
C9 H13 1.113550
C9 H14 1.109827
C9 C12 1.534815
C12 H17 1.110352
C12 H16 1.110213
C12 C15 1.540516
C15 H55 1.111484
C15 C18 1.538927
C18 H19 1.110599
C18 H20 1.111932
C23 H57 1.115946
C23 C24 1.540707
C23 C34 1.544867
C24 H27 1.111933
C24 H26 1.108994
C24 C25 1.535822
C25 H29 1.114147
C25 H30 1.110271
C25 C28 1.532242
C28 H32 1.110253
C28 H33 1.112400
C28 C31 1.532201
C31 H36 1.110039
C31 H35 1.114117
C31 C34 1.533953
C34 H37 1.107870
C34 H38 1.110951
C39 C40 1.534745
C39 H54 1.114342
C39 H53 1.109933
C39 C48 1.532058
C40 C41 1.541002
C40 H42 1.108567
C40 H43 1.114683
C41 H56 1.115613
C41 C44 1.540550
C44 H47 1.111923
C44 C45 1.535032
C44 H46 1.108632
C45 H49 1.113682
C45 H50 1.110237
C45 C48 1.532041
C48 H51 1.110132
C48 H52 1.112734

Solvation input

CPCM Dielectric -0.01064335Eh

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 -1323.31412525 Eh
Nuclear Repulsion 2518.97248671 Eh
Electronic Energy -3842.28661196 Eh
One Electron Energy -6874.00770577 Eh
Two Electron Energy 3031.72109381 Eh
Potential Energy -2563.17659070 Eh
Kinetic Energy 1239.86246545 Eh
Virial Ratio 2.06730719
MP2 Energy -1325.34493054 Eh
Dispersion correction -0.045993690 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 46.72166 -45.85956 0.86210
y 15.26727 -15.08920 0.17807
z -153.91265 151.64392 -2.26873
μ [Debye] 6.18554

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1323.31412525 Eh
CPCM Dielectric -0.01064335 Eh
Nuclear Repulsion 2518.97248671 Eh
MP2 Energy -1325.34493054 Eh
Dispersion correction -0.045993690 Eh

Report data Creative Commons License
This HTML file Creative Commons License