Title: /3t-tbujohnphos/3t-tbujohnphos-6cn14-ts-t1-t2/3t-tbujohnphos-6cn14-ts-t1-t2-orcasp 3t_tbujohnphos_6cn14_ts_t1_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5352
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C31H37BNO4PPd
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 1.988789
Pd1 O4 2.092893
Pd1 C9 2.192695
Pd1 P27 2.331492
O2 H3 0.977643
O4 H6 0.983765
O4 B7 1.489222
O5 B7 1.422157
O5 H26 0.970334
B7 O8 1.427552
B7 C9 1.913416
O8 H25 0.971165
C9 C11 1.438722
C9 C10 1.404106
C10 C14 1.423019
C10 H21 1.102170
C11 H19 1.099259
C11 C12 1.384282
C12 H20 1.101777
C12 C13 1.429046
C13 C18 1.419214
C13 C14 1.444558
C14 C15 1.427806
C15 C16 1.382520
C15 H23 1.100947
C16 H24 1.099021
C16 C17 1.432678
C17 C18 1.399272
C17 C75 1.433639
C18 H22 1.100060
P27 C49 1.938526
P27 C62 1.920043
P27 C28 1.862662
C28 C47 1.415776
C28 C29 1.427040
C29 C41 1.417496
C29 C30 1.490618
C30 C31 1.411856
C30 C39 1.416214
C31 H38 1.095681
C31 C32 1.403323
C32 H33 1.100041
C32 C34 1.403133
C34 C36 1.403617
C34 H35 1.100553
C36 H37 1.099877
C36 C39 1.404619
C39 H40 1.101193
C41 C43 1.397113
C41 H42 1.100142
C43 H44 1.100413
C43 C45 1.400917
C45 H46 1.100287
C45 C47 1.398917
C47 H48 1.095674
C49 C50 1.546021
C49 C58 1.538431
C49 C54 1.540512
C50 H51 1.111199
C50 H52 1.106404
C50 H53 1.108039
C54 H55 1.110574
C54 H57 1.107117
C54 H56 1.106991
C58 H60 1.106233
C58 H61 1.106160
C58 H59 1.110735
C62 C63 1.537248
C62 C67 1.541038
C62 C71 1.540723
C63 H65 1.105219
C63 H66 1.106787
C63 H64 1.110964
C67 H69 1.110808
C67 H68 1.109618
C67 H70 1.107650
C71 H74 1.110952
C71 H72 1.107184
C71 H73 1.108590
C75 N76 1.174634

Solvation input

CPCM Dielectric -0.02082625Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2048.02176026 Eh
Nuclear Repulsion 5247.21852286 Eh
Electronic Energy -7295.24028312 Eh
One Electron Energy -13300.41138555 Eh
Two Electron Energy 6005.17110243 Eh
Potential Energy -4009.65329429 Eh
Kinetic Energy 1961.63153403 Eh
Virial Ratio 2.04403999
MP2 Energy -2051.26245337 Eh
Dispersion correction -0.076687624 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 31.02457 -27.51501 3.50956
y -15.22933 15.98897 0.75964
z 7.35087 -7.85239 -0.50152
μ [Debye] 9.21576

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2048.02176026 Eh
CPCM Dielectric -0.02082625 Eh
Nuclear Repulsion 5247.21852286 Eh
MP2 Energy -2051.26245337 Eh
Dispersion correction -0.076687624 Eh

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