GENERAL INFO

Title: /R_Me/transP-H_Re_S/Reac_wB97X-D3BJ Reac_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328200
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 P71 2.378119
Ir1 H42 1.605964
Ir1 N43 2.154018
Ir1 C3 2.085295
Ir1 C2 2.177359
C2 C14 1.507014
C2 C4 1.538154
C2 C3 1.446416
C3 C5 1.528540
C3 H94 1.094819
C4 H13 1.097635
C4 C7 1.531691
C4 H12 1.094269
C5 C6 1.532183
C5 H95 1.102171
C5 C96 1.536679
C6 H9 1.103042
C6 H8 1.103544
C6 C7 1.526046
C7 H11 1.103402
C7 H10 1.101103
C14 O15 1.226431
C14 C16 1.521966
C16 C17 1.408868
C16 C21 1.406127
C17 C22 1.513754
C17 C18 1.406118
C18 C23 1.515046
C18 C19 1.410756
C19 C20 1.406316
C19 C24 1.515290
C20 C21 1.410375
C20 C25 1.513974
C21 C26 1.510374
C22 H27 1.096323
C22 H29 1.102141
C22 H28 1.100010
C23 H39 1.096540
C23 H40 1.104064
C23 H41 1.099896
C24 H36 1.098037
C24 H38 1.104160
C24 H37 1.098151
C25 H33 1.104213
C25 H34 1.100495
C25 H35 1.096088
C26 H32 1.103176
C26 H31 1.091481
C26 H30 1.099552
N43 H45 1.021888
N43 H44 1.017629
N43 C46 1.483560
C46 C52 1.502042
C46 C48 1.525465
C46 H47 1.103023
C48 H50 1.099687
C48 H51 1.100653
C48 H49 1.101048
C52 C63 1.435550
C52 C53 1.426180
C52 Fe55 2.036917
C53 C65 1.426703
C53 H54 1.090362
C53 Fe55 2.041132
Fe55 C58 2.050357
Fe55 C56 2.055258
Fe55 C60 2.043492
Fe55 C69 2.047358
Fe55 C68 2.052714
Fe55 C63 2.048812
Fe55 C65 2.047868
Fe55 C62 2.039333
C56 C58 1.427645
C56 C68 1.428173
C56 H57 1.089390
C58 C60 1.427670
C58 H59 1.090518
C60 C69 1.428301
C60 H61 1.090181
C62 C63 1.434464
C62 C65 1.422455
C62 H64 1.089063
C63 P71 1.821599
C65 H66 1.089974
H67 C68 1.088525
C68 C69 1.426003
C69 H70 1.090213
P71 C85 1.833450
P71 C73 1.832686
H72 C74 1.093687
C73 C74 1.402211
C73 C81 1.399103
C74 C75 1.396169
C75 C77 1.398382
C75 H76 1.093922
C77 H78 1.093949
C77 C79 1.397053
C79 H80 1.094127
C79 C81 1.395724
C81 H82 1.088778
H83 C84 1.092748
C84 C85 1.401685
C84 C91 1.396015
C85 C87 1.399034
H86 C87 1.095340
C87 C88 1.396354
C88 H89 1.093745
C88 C90 1.396756
C90 H93 1.093953
C90 C91 1.398939
C91 H92 1.093846
C96 H98 1.101552
C96 H97 1.102049
C96 H99 1.102617

Solvation input

CPCM Dielectric -0.04011838Eh

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
N 1.8600
Fe 2.4000
P 2.1600

Total SCF energy

Value Units
Total Energy -3510.27968562 Eh
Nuclear Repulsion 8195.04979276 Eh
Electronic Energy -11705.32947838 Eh
One Electron Energy -21175.71129472 Eh
Two Electron Energy 9470.38181635 Eh
Potential Energy -6939.76071868 Eh
Kinetic Energy 3429.48103306 Eh
Virial Ratio 2.02356002
Dispersion correction -0.336594884 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 169.58821 -172.12795 -2.53975
y -41.93963 41.02835 -0.91128
z 230.67367 -227.27259 3.40108
μ [Debye] 11.03506

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3510.27968562 Eh
Final Single Point Energy -3510.6162805
CPCM Dielectric -0.04011838 Eh
Nuclear Repulsion 8195.04979276 Eh
Dispersion correction -0.336594884 Eh

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