GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-34-ya/3w-tbuxphos-34-ya-orcasp 3w-tbuxphos-34-ya-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3590
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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 P28 2.265134
Pd1 O2 1.977634
Pd1 O4 2.113763
Pd1 C57 2.331941
O2 H3 1.007995
O4 B7 1.567671
O4 H6 0.975354
O5 H27 0.973675
O5 B7 1.473841
B7 O8 1.458798
B7 C9 1.620810
O8 H26 0.971167
C9 C11 1.429684
C9 C10 1.393543
C10 H21 1.103877
C10 C14 1.424602
C11 H19 1.101340
C11 C12 1.387863
C12 H20 1.102484
C12 C13 1.426271
C13 C18 1.425466
C13 C14 1.443776
C14 C15 1.426718
C15 H24 1.102454
C15 C16 1.387901
C16 H25 1.100958
C16 C17 1.422020
C17 H22 1.100823
C17 C18 1.387959
C18 H23 1.101875
P28 C29 1.921898
P28 C42 1.928503
P28 C55 1.845111
C29 C34 1.538681
C29 C38 1.537296
C29 C30 1.536878
C30 H32 1.107053
C30 H31 1.104902
C30 H33 1.110500
C34 H37 1.106872
C34 H36 1.110546
C34 H35 1.108858
C38 H39 1.107330
C38 H41 1.110655
C38 H40 1.105761
C42 C51 1.540670
C42 C43 1.538004
C42 C47 1.539075
C43 H45 1.103913
C43 H44 1.110112
C43 H46 1.107559
C47 H50 1.110831
C47 H49 1.106461
C47 H48 1.105332
C51 H54 1.110779
C51 H53 1.104214
C51 H52 1.105955
C55 C56 1.417813
C55 C101 1.413136
C56 C57 1.512775
C56 C95 1.412944
C57 C58 1.450314
C57 C84 1.447630
C58 C59 1.393988
C58 C74 1.523573
C59 C60 1.413543
C59 H73 1.100546
C60 C61 1.520623
C60 C71 1.396878
C61 C62 1.534883
C61 C67 1.541177
C61 H66 1.112148
C62 H64 1.110488
C62 H63 1.110043
C62 H65 1.109276
C67 H69 1.110119
C67 H68 1.109393
C67 H70 1.108631
C71 C84 1.415832
C71 H72 1.100417
C74 H79 1.109834
C74 C75 1.536025
C74 C80 1.540901
C75 H78 1.105396
C75 H76 1.108772
C75 H77 1.107975
C80 H81 1.107049
C80 H83 1.109336
C80 H82 1.109253
C84 C85 1.525571
C85 C90 1.536065
C85 C86 1.539813
C85 H94 1.106008
C86 H89 1.107885
C86 H88 1.109349
C86 H87 1.109316
C90 H92 1.109457
C90 H93 1.108912
C90 H91 1.109976
C95 C97 1.399786
C95 H96 1.100411
C97 C99 1.403265
C97 H98 1.100446
C99 H100 1.100271
C99 C101 1.400155
C101 H102 1.097063

Solvation input

CPCM Dielectric -0.02079592Eh

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 -2308.61960884 Eh
Nuclear Repulsion 7315.86371441 Eh
Electronic Energy -9624.48332325 Eh
One Electron Energy -17783.29857998 Eh
Two Electron Energy 8158.81525673 Eh
Potential Energy -4529.61627273 Eh
Kinetic Energy 2220.99666389 Eh
Virial Ratio 2.03945208
MP2 Energy -2312.4586459 Eh
Dispersion correction -0.099715014 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.48279 -1.03792 3.44486
y -1.92788 4.73009 2.80221
z -86.71307 84.99323 -1.71984
μ [Debye] 12.10422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.61960884 Eh
CPCM Dielectric -0.02079592 Eh
Nuclear Repulsion 7315.86371441 Eh
MP2 Energy -2312.4586459 Eh
Dispersion correction -0.099715014 Eh

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