GENERAL INFO

Title: /NiII_final/PhOTf NiOTfPhdppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494375
Program: Orca 6.0.1 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C41H33F3FeNiO3P2S
Calculation type: Geometry optimization Minimum
Method: DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C5 1.426066
C1 H6 1.081675
C1 C2 1.425478
C1 Fe19 2.059978
C2 C3 1.439804
C2 H7 1.082569
C2 Fe19 2.028476
C3 P20 1.820469
C3 C4 1.438729
C3 Fe19 2.010865
C4 C5 1.425613
C4 Fe19 2.035602
C4 H8 1.080878
C5 Fe19 2.062852
C5 H9 1.081959
C10 C12 1.424920
C10 H13 1.081853
C10 Fe19 2.062715
C10 C11 1.426185
C11 C14 1.425770
C11 Fe19 2.057882
C11 H15 1.081873
C12 C16 1.436740
C12 H17 1.081493
C12 Fe19 2.045976
C14 H18 1.081880
C14 Fe19 2.030050
C14 C16 1.439929
C16 P21 1.820755
C16 Fe19 2.022968
P20 C22 1.836669
P20 C33 1.838419
P20 Ni66 2.138331
P21 C55 1.832169
P21 Ni66 2.293012
P21 C44 1.844837
C22 C23 1.398947
C22 C24 1.396683
C23 H26 1.086680
C23 C25 1.390141
C24 H28 1.088012
C24 C27 1.391603
C25 C29 1.393389
C25 H30 1.086229
C27 H31 1.086095
C27 C29 1.391065
C29 H32 1.086272
C33 C35 1.396060
C33 C34 1.398301
C34 C36 1.387798
C34 H37 1.085401
C35 C38 1.391922
C35 H39 1.085961
C36 H41 1.085897
C36 C40 1.392803
C38 H42 1.086123
C38 C40 1.390040
C40 H43 1.086214
C44 C45 1.400157
C44 C46 1.399873
C45 C47 1.391117
C45 H48 1.085314
C46 H50 1.086081
C46 C49 1.391258
C47 H52 1.086113
C47 C51 1.391629
C49 H53 1.086357
C49 C51 1.391436
C51 H54 1.086371
C55 C57 1.395288
C55 C56 1.396563
C56 H59 1.086735
C56 C58 1.389996
C57 H61 1.086497
C57 C60 1.390625
C58 H63 1.086200
C58 C62 1.393286
C60 H64 1.085642
C60 C62 1.390527
C62 H65 1.086310
Ni66 O78 1.945220
Ni66 C73 1.902951
C67 C68 1.390773
C67 H77 1.086409
C67 C69 1.392117
C68 H71 1.087268
C68 C70 1.394848
C69 C72 1.392000
C69 H75 1.086824
C70 H76 1.088702
C70 C73 1.394645
C72 C73 1.394010
C72 H74 1.086984
O78 S79 1.542940
S79 O81 1.463287
S79 C82 1.894880
S79 O80 1.471110
C82 F85 1.344166
C82 F84 1.340571
C82 F83 1.341197

Total SCF energy

Value Units
Total Energy -5960.03399982544943 Eh
Nuclear Repulsion 10412.28301975953946 Eh
Electronic Energy -16372.31701958498888 Eh
One Electron Energy -28979.64521609219082 Eh
Two Electron Energy 12607.32819650720194 Eh
Potential Energy -11903.03303712377965 Eh
Kinetic Energy 5942.99903729832931 Eh
Virial Ratio 2.00286639160131

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 5.059344463 -2.242306117 2.817038346
y -16.549689857 13.429244618 -3.120445238
z 30.086290142 -28.115396656 1.970893486
μ [Debye] 11.801528605

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5960.03399983 Eh
Dispersion correction -0.06480686 Eh
Final Single Point Energy -5960.05627136 Eh
Nuclear Repulsion 10412.28301976 Eh
Zero point vibrational energy 0.63377684 Eh
Total enthalpy -5959.37418092 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.08000655 Eh
Rotational entropy 0.01848431 Eh
Translational entropy 0.02188415 Eh
Final entropy 0.12037501 Eh
Final Gibbs free energy -5959.49455593 Eh

Report data Creative Commons License
This HTML file Creative Commons License