GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-04-ts-c1-c2 3n-tbuxphos-04-ts-c1-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/893
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 O2 2.011030
Pd1 O4 2.118486
Pd1 C9 2.260642
Pd1 P28 2.291973
O2 H3 0.979706
O4 B7 1.504618
O4 H6 0.976602
O5 B7 1.418902
O5 H27 0.976466
B7 C9 1.857347
B7 O8 1.421809
O8 H26 0.972964
C9 C11 1.436562
C9 C10 1.407978
C10 H21 1.104117
C10 C14 1.423612
C11 H19 1.100309
C11 C12 1.383248
C12 H20 1.102135
C12 C13 1.428535
C13 C18 1.423685
C13 C14 1.443626
C14 C15 1.426301
C15 C16 1.386905
C15 H24 1.101558
C16 H25 1.100501
C16 C17 1.421640
C17 H22 1.100802
C17 C18 1.388768
C18 H23 1.101408
P28 C29 1.946554
P28 C42 1.933182
P28 C55 1.872153
C29 C30 1.540762
C29 C38 1.538932
C29 C34 1.544290
C30 H32 1.106220
C30 H33 1.110970
C30 H31 1.106993
C34 H35 1.107929
C34 H37 1.111102
C34 H36 1.106430
C38 H41 1.105787
C38 H39 1.110728
C38 H40 1.106565
C42 C43 1.536532
C42 C51 1.538292
C42 C47 1.537106
C43 H45 1.106702
C43 H44 1.109510
C43 H46 1.101803
C47 H50 1.110340
C47 H48 1.107457
C47 H49 1.103543
C51 H53 1.105830
C51 H54 1.111080
C51 H52 1.104194
C55 C56 1.427984
C55 C101 1.416981
C56 C95 1.416448
C56 C57 1.502512
C57 C84 1.417224
C57 C58 1.427542
C58 C59 1.406653
C58 C74 1.529960
C59 H73 1.100540
C59 C60 1.407324
C60 C71 1.403321
C60 C61 1.520935
C61 C62 1.538061
C61 H66 1.112030
C61 C67 1.538005
C62 H63 1.109468
C62 H64 1.108540
C62 H65 1.110095
C67 H70 1.107581
C67 H68 1.109277
C67 H69 1.110243
C71 H72 1.102075
C71 C84 1.410193
C74 C80 1.542180
C74 H79 1.108686
C74 C75 1.536148
C75 H78 1.109958
C75 H76 1.107031
C75 H77 1.108927
C80 H82 1.109958
C80 H81 1.109556
C80 H83 1.106412
C84 C85 1.523212
C85 H94 1.107395
C85 C86 1.541158
C85 C90 1.534526
C86 H89 1.109725
C86 H88 1.107025
C86 H87 1.109784
C90 H93 1.106136
C90 H91 1.109649
C90 H92 1.108657
C95 H96 1.099815
C95 C97 1.397798
C97 C99 1.399772
C97 H98 1.100442
C99 C101 1.398901
C99 H100 1.100300
C101 H102 1.095256

Solvation input

CPCM Dielectric -0.01779384Eh

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 -2308.58939371 Eh
Nuclear Repulsion 7283.99386301 Eh
Electronic Energy -9592.58325673 Eh
One Electron Energy -17719.58531378 Eh
Two Electron Energy 8127.00205705 Eh
Potential Energy -4529.58561770 Eh
Kinetic Energy 2220.99622399 Eh
Virial Ratio 2.03943868
MP2 Energy -2312.42722574 Eh
Dispersion correction -0.099612956 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 64.12466 -64.17225 -0.04759
y 53.72663 -50.99501 2.73162
z 23.76618 -23.63882 0.12736
μ [Debye] 6.95183

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.58939371 Eh
CPCM Dielectric -0.01779384 Eh
Nuclear Repulsion 7283.99386301 Eh
MP2 Energy -2312.42722574 Eh
Dispersion correction -0.099612956 Eh

Report data Creative Commons License
This HTML file Creative Commons License