GENERAL INFO

Title: /R_Me/transP-H_Si_R/CC_TS_wB97X-D3BJ CC_TS_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328192
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C43H51IrFeNOP
Calculation type: Single point
Method: DFT ( wB97X-D3BJ )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Ir1 N44 2.163142
Ir1 C3 2.119746
Ir1 P42 2.156554
C2 H43 1.153820
C2 C3 1.521596
C2 C4 1.526308
C2 H94 1.104506
C3 C5 1.528717
C3 C14 1.466194
C4 C9 1.531407
C4 H95 1.103409
C4 C96 1.526970
C5 H7 1.099978
C5 C6 1.552738
C5 H8 1.095623
C6 C9 1.536189
C6 H11 1.103165
C6 H10 1.100330
C9 H13 1.102992
C9 H12 1.105707
C14 C16 1.517473
C14 O15 1.251955
C16 C21 1.409152
C16 C17 1.408367
C17 C22 1.510116
C17 C18 1.407509
C18 C23 1.514101
C18 C19 1.408061
C19 C20 1.407948
C19 C24 1.514414
C20 C21 1.408774
C20 C25 1.515770
C21 C26 1.516022
C22 H29 1.103384
C22 H28 1.097994
C22 H27 1.100025
C23 H40 1.103022
C23 H41 1.100406
C23 H39 1.096534
C24 H37 1.097505
C24 H36 1.099273
C24 H38 1.104498
C25 H35 1.101344
C25 H34 1.095855
C25 H33 1.103279
C26 H30 1.100076
C26 H32 1.101970
C26 H31 1.096229
P42 C73 1.840223
P42 C64 1.816205
P42 C85 1.844474
N44 H45 1.022576
N44 H46 1.020538
N44 C47 1.481669
C47 H48 1.103803
C47 C53 1.503821
C47 C49 1.525263
C49 H51 1.098443
C49 H52 1.100292
C49 H50 1.101953
C53 C64 1.436463
C53 C54 1.427661
C53 Fe56 2.033570
C54 H55 1.090414
C54 C66 1.426286
C54 Fe56 2.045568
Fe56 C69 2.044252
Fe56 C59 2.049893
Fe56 C57 2.046626
Fe56 C61 2.046603
Fe56 C70 2.045717
Fe56 C64 2.035605
Fe56 C66 2.048204
Fe56 C63 2.034583
C57 C69 1.428748
C57 C59 1.428987
C57 H58 1.089917
C59 H60 1.090986
C59 C61 1.428250
C61 H62 1.090159
C61 C70 1.427574
C63 C64 1.433897
C63 C66 1.423927
C63 H65 1.088753
C66 H67 1.090084
H68 C69 1.089167
C69 C70 1.427421
C70 H71 1.090215
H72 C74 1.092867
C73 C81 1.402129
C73 C74 1.399868
C74 C75 1.398662
C75 C77 1.396232
C75 H76 1.094162
C77 C79 1.398670
C77 H78 1.094015
C79 H80 1.093840
C79 C81 1.393699
C81 H82 1.093182
H83 C84 1.093679
C84 C91 1.397557
C84 C85 1.401376
C85 C87 1.399185
H86 C87 1.093241
C87 C88 1.395942
C88 H89 1.094116
C88 C90 1.397831
C90 H93 1.094151
C90 C91 1.398188
C91 H92 1.094062
C96 H97 1.102730
C96 H99 1.103427
C96 H98 1.102021

Solvation input

CPCM Dielectric -0.03501214Eh

Parameters:
Epsilon 12.4700
Refrac 1.3878
Epsilon function type CPCM

Radii (Å):
Ir 2.4000
C 2.0400
H 1.3200
O 1.8240
P 2.1600
N 1.8600
Fe 2.4000

Total SCF energy

Value Units
Total Energy -3510.28458878 Eh
Nuclear Repulsion 8192.67879270 Eh
Electronic Energy -11702.96338148 Eh
One Electron Energy -21171.83901898 Eh
Two Electron Energy 9468.87563750 Eh
Potential Energy -6939.84609456 Eh
Kinetic Energy 3429.56150577 Eh
Virial Ratio 2.02353744
Dispersion correction -0.336873556 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -108.34169 105.82777 -2.51392
y 6.68779 -6.71410 -0.02630
z -167.61398 169.32573 1.71174
μ [Debye] 7.73081

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3510.28458878 Eh
Final Single Point Energy -3510.62146234
CPCM Dielectric -0.03501214 Eh
Nuclear Repulsion 8192.6787927 Eh
Dispersion correction -0.336873556 Eh

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