GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-09-c3/3h-ptbu3-09-c3-orcasp 3h-ptbu3-09-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4648
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 C7 1.966227
Pd1 O4 2.068802
Pd1 P24 2.316064
O2 H6 1.064250
O2 H3 0.975863
O4 H5 0.976424
C7 C8 1.392361
C7 C9 1.430079
C8 H19 1.101971
C8 C12 1.429170
C9 H17 1.100244
C9 C10 1.386933
C10 H18 1.102114
C10 C11 1.426563
C11 C16 1.424987
C11 C12 1.442722
C12 C13 1.426465
C13 C14 1.387618
C13 H22 1.101762
C14 H23 1.100904
C14 C15 1.421286
C15 H20 1.100620
C15 C16 1.387863
C16 H21 1.101673
P24 C38 1.946664
P24 C51 1.947267
P24 C25 1.948285
C25 C26 1.542770
C25 C30 1.542014
C25 C34 1.540980
C26 H27 1.110730
C26 H28 1.102226
C26 H29 1.102479
C30 H32 1.110428
C30 H33 1.105153
C30 H31 1.104822
C34 H35 1.104177
C34 H36 1.110928
C34 H37 1.105897
C38 C43 1.542848
C38 C39 1.541115
C38 C47 1.539191
C39 H42 1.110663
C39 H41 1.104827
C39 H40 1.108514
C43 H45 1.110883
C43 H46 1.102884
C43 H44 1.108911
C47 H48 1.111327
C47 H49 1.103915
C47 H50 1.105715
C51 C52 1.545760
C51 C56 1.542005
C51 C60 1.538405
C52 H55 1.110965
C52 H53 1.109533
C52 H54 1.103755
C56 H57 1.106981
C56 H59 1.110817
C56 H58 1.106224
C60 H63 1.111115
C60 H62 1.105938
C60 H61 1.105327

Solvation input

CPCM Dielectric -0.01399737Eh

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 -1476.42755304 Eh
Nuclear Repulsion 3099.40049123 Eh
Electronic Energy -4575.82804427 Eh
One Electron Energy -8238.44327319 Eh
Two Electron Energy 3662.61522892 Eh
Potential Energy -2868.66720489 Eh
Kinetic Energy 1392.23965185 Eh
Virial Ratio 2.06046940
MP2 Energy -1478.75428476 Eh
Dispersion correction -0.056781878 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.76727 1.22628 1.99355
y -114.70997 112.56626 -2.14371
z 10.19082 -10.30353 -0.11271
μ [Debye] 7.44641

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1476.42755304 Eh
CPCM Dielectric -0.01399737 Eh
Nuclear Repulsion 3099.40049123 Eh
MP2 Energy -1478.75428476 Eh
Dispersion correction -0.056781878 Eh

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