GENERAL INFO

Title: /R_Me/cisP-H_Re_R/Scan_B97-3c cisP-H_Re_R_Scan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328175
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C43H51IrFeNOP
Calculation type: Geometry optimization Restricted
Method: DFT ( b97-3c Scan )

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 C3 2.268195
Ir1 C2 2.208788
Ir1 P72 2.192307
Ir1 N44 2.078883
Ir1 H43 1.768922
C2 C4 1.527059
C2 C3 1.502086
C2 C15 1.446138
C3 C5 1.535810
C3 H95 1.088052
C3 H43 1.080000
C4 C8 1.523559
C4 H13 1.092521
C4 H14 1.087746
C5 C96 1.519315
C5 C6 1.517478
C5 H7 1.094626
C6 C8 1.516688
C6 H10 1.092785
C6 H9 1.092137
C8 H12 1.091969
C8 H11 1.091408
C15 C17 1.510678
C15 O16 1.252784
C17 C18 1.400815
C17 C22 1.397423
C18 C23 1.503438
C18 C19 1.400401
C19 C24 1.502955
C19 C20 1.402308
C20 C25 1.502866
C20 C21 1.400361
C21 C26 1.503321
C21 C22 1.402148
C22 C27 1.499294
C23 H30 1.090808
C23 H29 1.089115
C23 H28 1.083977
C24 H41 1.092495
C24 H42 1.088370
C24 H40 1.083939
C25 H39 1.093141
C25 H37 1.086223
C25 H38 1.085785
C26 H34 1.092828
C26 H36 1.087383
C26 H35 1.084525
C27 H33 1.091141
C27 H31 1.090514
C27 H32 1.085037
N44 C47 1.495073
N44 H46 1.014647
N44 H45 1.012703
C47 C49 1.517095
C47 C53 1.488916
C47 H48 1.092317
C49 H52 1.087900
C49 H51 1.087209
C49 H50 1.087183
C53 Fe56 2.018246
C53 C64 1.433378
C53 C54 1.423547
C54 Fe56 2.027711
C54 C66 1.420188
C54 H55 1.077918
Fe56 C59 2.042526
Fe56 C57 2.038454
Fe56 C61 2.033258
Fe56 C66 2.029031
Fe56 C69 2.028927
Fe56 C70 2.028818
Fe56 C64 2.021207
Fe56 C63 2.017010
C57 C69 1.422915
C57 C59 1.421875
C57 H58 1.076634
C59 C61 1.422232
C59 H60 1.078136
C61 C70 1.422774
C61 H62 1.077321
C63 C64 1.427993
C63 C66 1.419513
C63 H65 1.076062
C64 P72 1.803946
C66 H67 1.077339
H68 C69 1.076442
C69 C70 1.422610
C70 H71 1.077307
P72 C74 1.840063
P72 C86 1.839256
H73 C75 1.080974
C74 C82 1.396426
C74 C75 1.392014
C75 C76 1.390333
C76 C78 1.387740
C76 H77 1.082225
C78 C80 1.391864
C78 H79 1.082001
C80 C82 1.385439
C80 H81 1.082183
C82 H83 1.082518
H84 C85 1.081710
C85 C86 1.393888
C85 C92 1.388057
C86 C88 1.390664
H87 C88 1.081004
C88 C89 1.387416
C89 C91 1.389114
C89 H90 1.082046
C91 C92 1.390275
C91 H94 1.082128
C92 H93 1.082066
C96 H97 1.090271
C96 H99 1.090001
C96 H98 1.089558

Solvation input

CPCM Dielectric -0.04252820Eh

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

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -3507.81422018 Eh
Nuclear Repulsion 7981.83319450 Eh
Electronic Energy -11489.64741468 Eh
One Electron Energy -20751.20022708 Eh
Two Electron Energy 9261.55281240 Eh
Potential Energy -6938.00001420 Eh
Kinetic Energy 3430.18579403 Eh
Virial Ratio 2.02263097
Dispersion correction -0.365111542 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.33218 -25.81778 -2.48560
y -28.75572 28.15249 -0.60323
z 58.70328 -55.31667 3.38661
μ [Debye] 10.78730

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3507.81422018 Eh
Final Single Point Energy -3508.4847988
CPCM Dielectric -0.0425282 Eh
Nuclear Repulsion 7981.8331945 Eh
Dispersion correction -0.365111542 Eh

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