GENERAL INFO

Title: /NiII_final/6-OTf NiOTfchexdppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494383
Program: Orca 6.0.1 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C41H37F3FeNiO3P2S
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 Fe19 2.059982
C1 C5 1.426100
C1 H6 1.081693
C1 C2 1.425594
C2 Fe19 2.030283
C2 C3 1.439782
C2 H7 1.082660
C3 Fe19 2.016073
C3 C4 1.438334
C3 P20 1.822839
C4 Fe19 2.036907
C4 H8 1.080634
C4 C5 1.425826
C5 Fe19 2.061667
C5 H9 1.082057
C10 Fe19 2.061416
C10 C12 1.425222
C10 C11 1.426604
C10 H13 1.081867
C11 Fe19 2.055946
C11 H15 1.081942
C11 C14 1.426100
C12 Fe19 2.050196
C12 C16 1.435386
C12 H17 1.081635
C14 Fe19 2.031360
C14 H18 1.082221
C14 C16 1.439263
C16 Fe19 2.029408
C16 P21 1.821275
P20 C22 1.837096
P20 C33 1.844210
P20 Ni66 2.130170
P21 C55 1.837088
P21 C44 1.838920
P21 Ni66 2.292969
C22 C24 1.395862
C22 C23 1.399675
C23 H26 1.086608
C23 C25 1.389770
C24 C27 1.392007
C24 H28 1.086798
C25 H30 1.086281
C25 C29 1.393937
C27 C29 1.390688
C27 H31 1.086168
C29 H32 1.086301
C33 C35 1.395869
C33 C34 1.398828
C34 C36 1.388852
C34 H37 1.085571
C35 H39 1.086230
C35 C38 1.393292
C36 H41 1.086108
C36 C40 1.393455
C38 H42 1.086046
C38 C40 1.389626
C40 H43 1.086168
C44 C46 1.399338
C44 C45 1.398777
C45 H48 1.085663
C45 C47 1.390867
C46 H50 1.086341
C46 C49 1.391356
C47 H52 1.086038
C47 C51 1.391654
C49 H53 1.086381
C49 C51 1.392260
C51 H54 1.086474
C55 C57 1.396506
C55 C56 1.395607
C56 C58 1.390848
C56 H59 1.086392
C57 H61 1.086818
C57 C60 1.389960
C58 H63 1.086147
C58 C62 1.391926
C60 H64 1.085962
C60 C62 1.391454
C62 H65 1.086234
Ni66 O70 1.949664
Ni66 C75 1.901644
O67 S68 1.467056
S68 C71 1.893297
S68 O69 1.471944
S68 O70 1.535377
C71 F73 1.344381
C71 F72 1.340888
C71 F74 1.341702
C75 C76 1.501436
C75 C77 1.332739
C76 C78 1.536483
C76 H80 1.099887
C76 H79 1.098891
C77 C81 1.509612
C77 H82 1.091333
C78 C83 1.527896
C78 H84 1.097148
C78 H85 1.098940
C81 C83 1.529080
C81 H87 1.104123
C81 H86 1.098040
C83 H89 1.097062
C83 H88 1.096991

Total SCF energy

Value Units
Total Energy -5962.43172539201078 Eh
Nuclear Repulsion 10587.75191428929429 Eh
Electronic Energy -16550.18363968130507 Eh
One Electron Energy -29333.59188862110022 Eh
Two Electron Energy 12783.40824893979516 Eh
Potential Energy -11907.72623305897832 Eh
Kinetic Energy 5945.29450766696755 Eh
Virial Ratio 2.00288248424076

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 35.448402442 -33.515803864 1.932598578
y -0.663359366 -3.397099934 -4.060459300
z 11.294331722 -11.403430506 -0.109098784
μ [Debye] 11.433619255

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5962.43172539 Eh
Dispersion correction -0.06635148 Eh
Final Single Point Energy -5962.45200803 Eh
Nuclear Repulsion 10587.75191429 Eh
Zero point vibrational energy 0.67949863 Eh
Total enthalpy -5961.72327171 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.08139461 Eh
Rotational entropy 0.0184976 Eh
Translational entropy 0.02189094 Eh
Final entropy 0.12178315 Eh
Final Gibbs free energy -5961.84505486 Eh

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