GENERAL INFO

Title: /R_Bu/transP-H_Re_S/Prod_wB97X-D3BJ Prod_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328141
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 P71 2.207574
Ir1 N43 2.144446
Ir1 C14 2.113535
Ir1 O15 2.103813
Ir1 C2 2.175893
C2 C14 1.439261
C2 C4 1.518206
C2 C3 1.530160
C3 H42 1.102946
C3 H94 1.097077
C3 C5 1.545822
C4 C7 1.532963
C4 H13 1.095394
C4 H12 1.099297
C5 C6 1.535873
C5 C96 1.534032
C5 H95 1.105905
C6 H9 1.105575
C6 C7 1.529765
C6 H8 1.103911
C7 H10 1.104208
C7 H11 1.103577
C14 O15 1.327130
C14 C16 1.518087
C16 C17 1.415887
C16 C21 1.410608
C17 C22 1.514567
C17 C18 1.408783
C18 C19 1.409148
C18 C23 1.516436
C19 C24 1.517352
C19 C20 1.406562
C20 C25 1.514919
C20 C21 1.412656
C21 C26 1.508816
C22 H29 1.103085
C22 H27 1.090993
C22 H28 1.100533
C23 H39 1.098956
C23 H40 1.104298
C23 H41 1.096778
C24 H37 1.098192
C24 H38 1.103982
C24 H36 1.097087
C25 H34 1.101301
C25 H35 1.095427
C25 H33 1.102859
C26 H32 1.100880
C26 H31 1.096364
C26 H30 1.102752
N43 C46 1.483397
N43 H44 1.021835
N43 H45 1.020991
C46 C52 1.505478
C46 H47 1.103140
C46 C48 1.527200
C48 H49 1.101681
C48 H50 1.100093
C48 H51 1.100476
C52 C53 1.427398
C52 Fe55 2.033216
C52 C63 1.438520
C53 Fe55 2.038013
C53 H54 1.090466
C53 C65 1.426136
Fe55 C58 2.048270
Fe55 C68 2.052716
Fe55 C69 2.047735
Fe55 C60 2.043069
Fe55 C56 2.053608
Fe55 C63 2.049721
Fe55 C62 2.043808
Fe55 C65 2.048626
C56 C68 1.428267
C56 H57 1.089423
C56 C58 1.427860
C58 H59 1.090569
C58 C60 1.427882
C60 H61 1.090209
C60 C69 1.428309
C62 C63 1.433038
C62 C65 1.422986
C62 H64 1.089237
C63 P71 1.824298
C65 H66 1.090027
H67 C68 1.088329
C68 C69 1.425894
C69 H70 1.090206
P71 C73 1.834529
P71 C85 1.838483
H72 C74 1.094265
C73 C81 1.400421
C73 C74 1.402416
C74 C75 1.395643
C75 C77 1.398668
C75 H76 1.093977
C77 H78 1.093937
C77 C79 1.396426
C79 C81 1.397656
C79 H80 1.093932
C81 H82 1.093083
H83 C84 1.092759
C84 C91 1.395970
C84 C85 1.403013
C85 C87 1.399292
H86 C87 1.093350
C87 C88 1.397110
C88 H89 1.093933
C88 C90 1.396574
C90 H93 1.094014
C90 C91 1.398938
C91 H92 1.093906
C96 C99 1.528946
C96 H98 1.105466
C96 H97 1.101912
C99 C102 1.529680
C99 H101 1.103499
C99 H100 1.106148
C102 H103 1.104075
C102 H104 1.104927
C102 C105 1.527860
C105 H106 1.101982
C105 H108 1.103081
C105 H107 1.103122

Solvation input

CPCM Dielectric -0.03689735Eh

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 -3625.86242517 Eh
Nuclear Repulsion 8827.34794327 Eh
Electronic Energy -12453.21036844 Eh
One Electron Energy -22591.78672963 Eh
Two Electron Energy 10138.57636119 Eh
Potential Energy -7154.68382565 Eh
Kinetic Energy 3528.82140049 Eh
Virial Ratio 2.02749956
Dispersion correction -0.349012221 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 72.14054 -74.90573 -2.76520
y -67.69620 68.52071 0.82450
z 48.44409 -46.64084 1.80325
μ [Debye] 8.64877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.86242517 Eh
Final Single Point Energy -3626.24023724
CPCM Dielectric -0.03689735 Eh
Nuclear Repulsion 8827.34794327 Eh
Zero point vibrational energy 0.93382553 Eh
Dispersion correction -0.349012221 Eh
Total enthalpy -3625.25478344 Eh
Final Gibbs free energy -3625.38096067 Eh

Report data Creative Commons License
This HTML file Creative Commons License