Title: /Reaction/Insertion_of_CO2 TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328078
Program: Orca 5.0 - STABLE
Author: Bandeira, Nuno
Formula: C18H20BrN4O8Re
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Re1 N13 2.260726
Re1 N7 2.137321
Re1 O47 2.109589
Re1 C6 1.916264
Re1 C17 1.908132
Re1 C14 1.894379
Br2 C15 1.868937
O3 C6 1.158037
O4 C17 1.160195
O5 C14 1.158754
N7 N8 1.341000
N7 C12 1.324822
N8 C16 1.395672
N8 C10 1.359885
C9 C12 1.408776
C9 C10 1.376336
C9 H20 1.087240
C10 H21 1.087096
C11 C16 1.389435
C11 C19 1.386744
C11 H22 1.089194
C12 H23 1.088989
N13 C16 1.347945
N13 C15 1.339903
C15 C18 1.390245
C18 C19 1.389826
C18 H24 1.090008
C19 H25 1.092248
N26 C27 1.451232
N26 C39 1.448121
N26 C33 1.447575
C27 C30 1.522870
C27 H29 1.110365
C27 H28 1.101746
C30 O47 1.397114
C30 H32 1.106004
C30 H31 1.105611
C33 C36 1.523234
C33 H35 1.114506
C33 H34 1.101440
C36 O45 1.406000
C36 H38 1.108015
C36 H37 1.102209
C39 C42 1.522070
C39 H41 1.114305
C39 H40 1.100774
C42 O48 1.406311
C42 H43 1.108091
C42 H44 1.102188
O45 H46 0.965465
O48 H49 0.965374
C50 O51 1.178672
C50 O52 1.177854

Solvation input

CPCM Dielectric -0.04853155Eh

Parameters:

Epsilon 38.3000
Refrac 1.4300
Epsilon function type CPCM

Radii (Å):

Re 2.4000
Br 2.2200
O 1.8240
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -20804.00855941 Eh
Nuclear Repulsion 6666.57430993 Eh
Electronic Energy -27470.58286934 Eh
One Electron Energy -41884.86283767 Eh
Two Electron Energy 14414.27996833 Eh
Potential Energy -43882.80872936 Eh
Kinetic Energy 23078.80016995 Eh
Virial Ratio 1.90143371

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -8.03460 2.57578 -5.45882
y -9.36630 9.89935 0.53305
z -82.19228 85.22351 3.03123
μ [Debye] 15.92862

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -20804.00855941 Eh
Final Single Point Energy -20804.0865521
CPCM Dielectric -0.04853155 Eh
Nuclear Repulsion 6666.57430993 Eh

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