GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne02-ts-ecrxt-ec1/3t-tbujohnphos-6cne02-ts-ecrxt-ec1-orcasp 3t_tbujohnphos_6cne02_ts_ecrxt_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5334
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H47BNO4PPd
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 1.990421
Pd1 O15 2.136395
Pd1 P27 2.270743
H2 C6 1.107898
H3 C5 1.105867
H4 C5 1.109172
C5 C12 1.529259
C5 H9 1.107857
C6 H7 1.107995
C6 H8 1.108707
C6 C11 1.538806
H10 C13 1.109318
C11 O21 1.436823
C11 C13 1.528481
C11 C12 1.585895
C12 C20 1.538775
C12 O16 1.429865
C13 H22 1.108642
C13 H14 1.105475
O15 H17 0.977164
O15 B19 1.546331
O16 B19 1.446043
H18 C20 1.108434
B19 O21 1.496472
B19 C28 1.628644
C20 H23 1.107320
C20 H24 1.107331
O25 H26 0.980065
P27 C44 1.880558
P27 C65 1.914073
P27 C78 1.913140
C28 C30 1.433926
C28 C29 1.398748
C29 C33 1.421877
C29 H40 1.099937
C30 H38 1.101112
C30 C31 1.385719
C31 C32 1.429395
C31 H39 1.101686
C32 C33 1.442531
C32 C37 1.419234
C33 C34 1.426268
C34 H42 1.100852
C34 C35 1.383551
C35 H43 1.099312
C35 C36 1.433114
C36 C37 1.400143
C36 C91 1.433249
C37 H41 1.100242
C44 C45 1.430186
C44 C63 1.418586
C45 C52 1.499117
C45 C46 1.415505
C46 C48 1.399078
C46 H47 1.100438
C48 H49 1.100500
C48 C50 1.398537
C50 H51 1.099230
C50 C63 1.399462
C52 C53 1.411055
C52 C61 1.410842
C53 C55 1.402394
C53 H54 1.099520
C55 C57 1.403711
C55 H56 1.100757
C57 H58 1.100414
C57 C59 1.403821
C59 H60 1.100609
C59 C61 1.403445
C61 H62 1.098575
C63 H64 1.101529
C65 C66 1.534392
C65 C70 1.538952
C65 C74 1.541085
C66 H69 1.110768
C66 H68 1.107652
C66 H67 1.106077
C70 H73 1.110625
C70 H72 1.106954
C70 H71 1.106929
C74 H75 1.107982
C74 H76 1.110553
C74 H77 1.107807
C78 C79 1.542771
C78 C83 1.536274
C78 C87 1.538145
C79 H81 1.110386
C79 H82 1.103354
C79 H80 1.105222
C83 H86 1.100130
C83 H85 1.110167
C83 H84 1.107043
C87 H90 1.102047
C87 H88 1.107358
C87 H89 1.109897
C91 N92 1.175060

Solvation input

CPCM Dielectric -0.02062476Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
H 1.2000
C 1.8500
O 2.2940
B 1.9200
P 2.1200
N 1.8900

Total SCF energy

Value Units
Total Energy -2281.88153080 Eh
Nuclear Repulsion 6790.53711951 Eh
Electronic Energy -9072.41865031 Eh
One Electron Energy -16695.64038405 Eh
Two Electron Energy 7623.22173374 Eh
Potential Energy -4476.38093733 Eh
Kinetic Energy 2194.49940653 Eh
Virial Ratio 2.03981870
MP2 Energy -2285.59099734 Eh
Dispersion correction -0.092581130 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -82.68339 81.77568 -0.90770
y 58.45579 -60.92735 -2.47156
z 69.12186 -67.36740 1.75446
μ [Debye] 8.04216

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2281.8815308 Eh
CPCM Dielectric -0.02062476 Eh
Nuclear Repulsion 6790.53711951 Eh
MP2 Energy -2285.59099734 Eh
Dispersion correction -0.092581130 Eh

Report data Creative Commons License
This HTML file Creative Commons License