GENERAL INFO

Title: /R_Bu/transP-H_Si_S/Prod_wB97X-D3BJ Prod_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328109
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C46H57IrFeNOP
Calculation type: Geometry optimization Minimum
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 C15 2.090143
Ir1 N45 2.171766
Ir1 O16 2.131107
Ir1 C3 2.134842
Ir1 P43 2.207756
C2 C3 1.533086
C2 C4 1.540244
C2 H95 1.104548
C2 H44 1.098249
C3 C15 1.454302
C3 C5 1.536065
C4 H14 1.106069
C4 C9 1.544528
C4 C96 1.531180
C5 C6 1.532372
C5 H7 1.101218
C5 H8 1.097766
C6 H10 1.104199
C6 H11 1.103167
C6 C9 1.528058
C9 H12 1.102339
C9 H13 1.101936
C15 O16 1.323694
C15 C17 1.518361
C17 C18 1.405770
C17 C22 1.415602
C18 C23 1.506609
C18 C19 1.414104
C19 C24 1.515618
C19 C20 1.405442
C20 C25 1.514063
C20 C21 1.413423
C21 C22 1.404521
C21 C26 1.514489
C22 C27 1.515558
C23 H28 1.097782
C23 H30 1.103859
C23 H29 1.098582
C24 H41 1.103627
C24 H40 1.100335
C24 H42 1.095727
C25 H38 1.100902
C25 H39 1.103184
C25 H37 1.095351
C26 H34 1.101751
C26 H35 1.095575
C26 H36 1.102888
C27 H31 1.102025
C27 H32 1.095549
C27 H33 1.098978
P43 C74 1.844985
P43 C65 1.818849
P43 C86 1.840201
N45 H47 1.022097
N45 H46 1.021683
N45 C48 1.483986
C48 C54 1.503531
C48 H49 1.103473
C48 C50 1.524499
C50 H53 1.100172
C50 H52 1.098183
C50 H51 1.100910
C54 Fe57 2.026028
C54 C55 1.427499
C54 C65 1.437598
C55 Fe57 2.033759
C55 H56 1.090316
C55 C67 1.426179
Fe57 C62 2.043318
Fe57 C64 2.052629
Fe57 C67 2.045580
Fe57 C65 2.063905
Fe57 C70 2.053027
Fe57 C71 2.046436
Fe57 C60 2.050751
Fe57 C58 2.054408
C58 H59 1.089931
C58 C60 1.428197
C58 C70 1.429914
C60 C62 1.427509
C60 H61 1.090659
C62 H63 1.089978
C62 C71 1.426629
C64 C67 1.423949
C64 C65 1.433320
C64 H66 1.089406
C67 H68 1.089988
H69 C70 1.089509
C70 C71 1.426303
C71 H72 1.090013
H73 C75 1.092682
C74 C82 1.400022
C74 C75 1.402093
C75 C76 1.396764
C76 C78 1.398626
C76 H77 1.094077
C78 H79 1.094116
C78 C80 1.396829
C80 H81 1.094335
C80 C82 1.396635
C82 H83 1.090556
H84 C85 1.092598
C85 C86 1.401035
C85 C92 1.398195
C86 C88 1.400573
H87 C88 1.088458
C88 C89 1.394361
C89 C91 1.398030
C89 H90 1.094023
C91 H94 1.093930
C91 C92 1.396676
C92 H93 1.093939
C96 H98 1.102967
C96 C99 1.528648
C96 H97 1.105505
C99 H101 1.106515
C99 H100 1.103097
C99 C102 1.527896
C102 H103 1.101939
C102 C105 1.527744
C102 H104 1.105041
C105 H106 1.102038
C105 H108 1.103019
C105 H107 1.103292

Solvation input

CPCM Dielectric -0.03389572Eh

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 -3625.86980841 Eh
Nuclear Repulsion 9011.31894881 Eh
Electronic Energy -12637.18875723 Eh
One Electron Energy -22959.33839010 Eh
Two Electron Energy 10322.14963288 Eh
Potential Energy -7154.77873484 Eh
Kinetic Energy 3528.90892643 Eh
Virial Ratio 2.02747616
Dispersion correction -0.357212831 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -133.45306 130.77720 -2.67586
y -78.52217 79.78790 1.26573
z -68.62858 70.39432 1.76575
μ [Debye] 8.76096

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.86980841 Eh
Final Single Point Energy -3626.24050757
CPCM Dielectric -0.03389572 Eh
Nuclear Repulsion 9011.31894881 Eh
Zero point vibrational energy 0.93441008 Eh
Dispersion correction -0.357212831 Eh
Total enthalpy -3625.25471186 Eh
Final Gibbs free energy -3625.37942454 Eh

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