GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee17-et2-h2o/3t-tbujohnphos-6omee17-et2-h2o-orcasp 3t_tbujohnphos_6omee17_et2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5236
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H52BO6PPd
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 O25 1.991598
Pd1 P30 2.469507
Pd1 O2 2.230078
Pd1 C78 2.005183
O2 B4 1.379420
O2 H3 0.988281
B4 O10 1.370683
B4 O20 1.371782
H5 C6 1.107174
C6 C12 1.531450
C6 H8 1.108382
C6 H7 1.107635
H9 C11 1.108151
O10 C12 1.466142
C11 C12 1.525394
C11 H13 1.105430
C11 H15 1.107059
C12 C18 1.587935
H14 C17 1.105227
H16 C17 1.108149
C17 H22 1.107640
C17 C18 1.524224
C18 O20 1.464393
C18 C21 1.531221
H19 C21 1.107117
C21 H23 1.107255
C21 H24 1.107603
O25 H26 0.977694
O27 H28 0.983356
O27 H29 0.975041
P30 C70 1.867984
P30 C55 1.939272
P30 C60 1.922536
H31 C32 1.099703
C32 C35 1.405574
C32 C36 1.402665
H33 C35 1.096473
H34 C36 1.100245
C35 C37 1.413901
C36 C38 1.405048
C37 C40 1.489808
C37 C39 1.419088
C38 H41 1.100310
C38 C39 1.406130
C39 H44 1.101388
C40 C70 1.427146
C40 C43 1.417436
H42 C43 1.100367
C43 C76 1.397340
H45 C47 1.106057
H46 C47 1.110590
C47 C55 1.542613
C47 H48 1.106515
H49 C51 1.107659
H50 C51 1.109406
C51 H52 1.111308
C51 C60 1.541224
H53 C56 1.106198
H54 C56 1.111360
C55 C58 1.540904
C55 C56 1.536623
C56 H62 1.106596
H57 C58 1.106451
C58 H64 1.107020
C58 H63 1.111101
H59 C61 1.105636
C60 C65 1.542337
C60 C61 1.536405
C61 H69 1.106930
C61 H67 1.111297
C65 H68 1.108941
C65 H66 1.111217
C65 H72 1.110250
C70 C73 1.415310
H71 C73 1.095694
C73 C74 1.399616
C74 H75 1.100489
C74 C76 1.401372
C76 H77 1.100515
C78 C79 1.395196
C78 C80 1.426494
C79 C83 1.426415
C79 H90 1.102197
C80 H88 1.101008
C80 C81 1.390079
C81 H89 1.102942
C81 C82 1.425685
C82 C83 1.441034
C82 C87 1.427246
C83 C84 1.429601
C84 C85 1.382425
C84 H92 1.102335
C85 C86 1.428116
C85 H93 1.099708
C86 C87 1.393757
C86 O94 1.363831
C87 H91 1.098887
O94 C95 1.412424
C95 H98 1.113864
C95 H96 1.114119
C95 H97 1.105944

Solvation input

CPCM Dielectric -0.01989435Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2380.39753175 Eh
Nuclear Repulsion 7096.19011444 Eh
Electronic Energy -9476.58764620 Eh
One Electron Energy -17446.69141744 Eh
Two Electron Energy 7970.10377124 Eh
Potential Energy -4673.15407726 Eh
Kinetic Energy 2292.75654550 Eh
Virial Ratio 2.03822516
MP2 Energy -2384.26529409 Eh
Dispersion correction -0.092668905 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -46.53627 47.17652 0.64024
y -64.46237 64.06185 -0.40053
z 60.82690 -57.37616 3.45074
μ [Debye] 8.97868

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.39753175 Eh
CPCM Dielectric -0.01989435 Eh
Nuclear Repulsion 7096.19011444 Eh
MP2 Energy -2384.26529409 Eh
Dispersion correction -0.092668905 Eh

Report data Creative Commons License
This HTML file Creative Commons License