GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-00-lpdoh2/3f-pcy2tbu-00-lpdoh2-orcasp 3f-pcy2tbu-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4774
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C32H66O4P2Pd2
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 P59 2.240432
Pd1 O4 1.989097
Pd1 O2 2.099668
Pd1 O9 2.153090
Pd1 Pd6 2.835472
O2 H3 0.981580
O2 Pd6 2.119806
O4 H5 0.979905
Pd6 O7 2.004295
Pd6 P11 2.247029
Pd6 O9 2.099895
O7 H8 0.978958
O9 H10 0.979415
P11 C29 1.876273
P11 C46 1.924181
P11 C12 1.871671
C12 H25 1.113904
C12 C26 1.544422
C12 C13 1.542190
C13 H24 1.109893
C13 H23 1.107758
C13 C14 1.534855
C14 C17 1.532025
C14 H16 1.114281
C14 H15 1.110518
C17 H18 1.110431
C17 C20 1.531663
C17 H19 1.112401
C20 H22 1.110676
C20 C26 1.534405
C20 H21 1.114320
C26 H27 1.110238
C26 H28 1.107577
C29 H42 1.111663
C29 C30 1.539570
C29 C43 1.543402
C30 H31 1.108705
C30 C33 1.537007
C30 H32 1.111808
C33 H34 1.110358
C33 H35 1.113394
C33 C36 1.533186
C36 C38 1.533790
C36 H41 1.110178
C36 H37 1.113606
C38 H39 1.113576
C38 H40 1.110142
C38 C43 1.534330
C43 H45 1.110728
C43 H44 1.110273
C46 C51 1.540300
C46 C47 1.543977
C46 C55 1.539792
C47 H48 1.106297
C47 H50 1.111258
C47 H49 1.107565
C51 H54 1.108493
C51 H53 1.110773
C51 H52 1.108514
C55 H57 1.107013
C55 H58 1.110813
C55 H56 1.107703
P59 C94 1.918656
P59 C60 1.883101
P59 C77 1.870385
C60 H73 1.112677
C60 C61 1.539552
C60 C74 1.544739
C61 H71 1.108838
C61 H72 1.111998
C61 C62 1.537144
C62 C65 1.533301
C62 H64 1.113480
C62 H63 1.110525
C65 H66 1.110388
C65 C68 1.533071
C65 H67 1.113787
C68 C74 1.533244
C68 H70 1.110129
C68 H69 1.112357
C74 H75 1.109636
C74 H76 1.109388
C77 C78 1.544707
C77 H90 1.114933
C77 C91 1.544554
C78 H79 1.107595
C78 H80 1.111393
C78 C81 1.534625
C81 C84 1.531350
C81 H82 1.110590
C81 H83 1.114532
C84 H85 1.112166
C84 H89 1.110610
C84 C86 1.531508
C86 H87 1.114674
C86 H88 1.110435
C86 C91 1.534812
C91 H93 1.107733
C91 H92 1.110802
C94 C95 1.538478
C94 C103 1.543445
C94 C99 1.539522
C95 H97 1.111010
C95 H96 1.107491
C95 H98 1.106599
C99 H102 1.108622
C99 H101 1.110565
C99 H100 1.108282
C103 H105 1.108253
C103 H104 1.111235
C103 H106 1.105879

Solvation input

CPCM Dielectric -0.01253313Eh

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 -2492.31033674 Eh
Nuclear Repulsion 6931.71957106 Eh
Electronic Energy -9424.02990780 Eh
One Electron Energy -17333.86059228 Eh
Two Electron Energy 7909.83068448 Eh
Potential Energy -4818.30198857 Eh
Kinetic Energy 2325.99165183 Eh
Virial Ratio 2.07150442
MP2 Energy -2496.09759705 Eh
Dispersion correction -0.096732843 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.55735 -27.89687 0.66049
y 148.88649 -148.58920 0.29728
z 57.16952 -56.42827 0.74126
μ [Debye] 2.63427

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2492.31033674 Eh
CPCM Dielectric -0.01253313 Eh
Nuclear Repulsion 6931.71957106 Eh
MP2 Energy -2496.09759705 Eh
Dispersion correction -0.096732843 Eh

Report data Creative Commons License
This HTML file Creative Commons License