GENERAL INFO

Title: /R_Me/cisP-H_Re_S/Scan_B97-3c cisP-H_Re_S_Scan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328174
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 C2 2.258976
Ir1 N43 2.237649
Ir1 P71 2.216948
Ir1 C3 2.140234
Ir1 H42 1.583835
C2 C4 1.522885
C2 C14 1.461335
C2 C3 1.441297
C3 C5 1.511306
C3 H94 1.083400
C4 C7 1.522671
C4 H12 1.090441
C4 H13 1.087209
C5 C95 1.530706
C5 C6 1.523830
C5 H99 1.090761
C6 C7 1.517395
C6 H8 1.091638
C6 H9 1.091571
C7 H11 1.091496
C7 H10 1.091073
C14 C16 1.509052
C14 O15 1.244261
C16 C17 1.399001
C16 C21 1.395557
C17 C22 1.503959
C17 C18 1.400373
C18 C23 1.503056
C18 C19 1.402335
C19 C24 1.502938
C19 C20 1.401183
C20 C25 1.503042
C20 C21 1.401739
C21 C26 1.499854
C22 H29 1.090914
C22 H28 1.089342
C22 H27 1.084521
C23 H40 1.092712
C23 H41 1.087505
C23 H39 1.084497
C24 H38 1.093109
C24 H37 1.085975
C24 H36 1.085908
C25 H33 1.092610
C25 H35 1.088091
C25 H34 1.084343
C26 H32 1.090950
C26 H30 1.089790
C26 H31 1.086345
N43 C46 1.487316
N43 H45 1.013635
N43 H44 1.012281
C46 C48 1.519035
C46 C52 1.490029
C46 H47 1.092529
C48 H50 1.088712
C48 H51 1.087753
C48 H49 1.086400
C52 Fe55 2.015897
C52 C63 1.433843
C52 C53 1.423824
C53 Fe55 2.025772
C53 C65 1.419741
C53 H54 1.077893
Fe55 C58 2.041739
Fe55 C56 2.036712
Fe55 C60 2.031759
Fe55 C68 2.030331
Fe55 C65 2.029004
Fe55 C69 2.028090
Fe55 C63 2.022637
Fe55 C62 2.017026
C56 C68 1.422611
C56 C58 1.421474
C56 H57 1.074818
C58 C60 1.421848
C58 H59 1.077865
C60 C69 1.422902
C60 H61 1.077321
C62 C63 1.428929
C62 C65 1.418567
C62 H64 1.075973
C63 P71 1.806620
C65 H66 1.077346
H67 C68 1.076389
C68 C69 1.422250
C69 H70 1.077298
P71 C73 1.841527
P71 C85 1.837548
H72 C74 1.080453
C73 C81 1.395977
C73 C74 1.392045
C74 C75 1.390018
C75 C77 1.387609
C75 H76 1.082064
C77 C79 1.391219
C77 H78 1.081955
C79 C81 1.385615
C79 H80 1.082093
C81 H82 1.082339
H83 C84 1.081093
C84 C85 1.393795
C84 C91 1.388485
C85 C87 1.389967
H86 C87 1.078067
C87 C88 1.386704
C88 C90 1.389407
C88 H89 1.081971
C90 C91 1.389590
C90 H93 1.082030
C91 H92 1.081968
C95 H97 1.090614
C95 H98 1.089488
C95 H96 1.088822

Solvation input

CPCM Dielectric -0.04312009Eh

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 -3507.79056036 Eh
Nuclear Repulsion 7989.49797205 Eh
Electronic Energy -11497.28853241 Eh
One Electron Energy -20766.76899003 Eh
Two Electron Energy 9269.48045762 Eh
Potential Energy -6938.13715112 Eh
Kinetic Energy 3430.34659077 Eh
Virial Ratio 2.02257614
Dispersion correction -0.364831389 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.05776 -28.58266 -2.52490
y -47.98142 47.47106 -0.51036
z 97.32644 -93.02352 4.30292
μ [Debye] 12.74724

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3507.79056036 Eh
Final Single Point Energy -3508.50322221
CPCM Dielectric -0.04312009 Eh
Nuclear Repulsion 7989.49797205 Eh
Dispersion correction -0.364831389 Eh

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