GENERAL INFO

Title: /SN_TS/7-OTf Nidppf_SN_7OTf_chair_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494366
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C42H39F3FeNiO3P2S
Calculation type: Single point
Method: DFT ( wb97m-v )

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 C2 1.425813
C1 H6 1.081913
C1 Fe19 2.054393
C1 C5 1.426696
C2 H7 1.082437
C2 Fe19 2.036992
C2 C3 1.437924
C3 P20 1.827164
C3 Fe19 2.041045
C3 C4 1.435034
C4 H8 1.081711
C4 Fe19 2.051982
C4 C5 1.426101
C5 Fe19 2.057266
C5 H9 1.082072
C10 C12 1.426222
C10 C11 1.426432
C10 H13 1.082042
C10 Fe19 2.058445
C11 H15 1.081763
C11 C14 1.425131
C11 Fe19 2.059560
C12 C16 1.436345
C12 H17 1.081167
C12 Fe19 2.042482
C14 C16 1.439563
C14 H18 1.081863
C14 Fe19 2.034947
C16 P21 1.812865
C16 Fe19 2.030017
P20 C33 1.839138
P20 C22 1.847368
P20 Ni66 2.199557
P21 C55 1.831836
P21 Ni66 2.209106
P21 C44 1.836095
C22 C23 1.396278
C22 C24 1.398192
C23 C25 1.392185
C23 H26 1.086244
C24 H28 1.088548
C24 C27 1.390604
C25 H30 1.086270
C25 C29 1.391761
C27 H31 1.086409
C27 C29 1.392424
C29 H32 1.086256
C33 C35 1.400507
C33 C34 1.397331
C34 C36 1.391755
C34 H37 1.084957
C35 C38 1.390622
C35 H39 1.086654
C36 H41 1.086108
C36 C40 1.391021
C38 H42 1.086413
C38 C40 1.392991
C40 H43 1.086457
C44 C45 1.400043
C44 C46 1.395353
C45 H48 1.087819
C45 C47 1.388474
C46 H50 1.086645
C46 C49 1.393542
C47 H52 1.086087
C47 C51 1.394274
C49 H53 1.086353
C49 C51 1.390375
C51 H54 1.086179
C55 C56 1.399056
C55 C57 1.396949
C56 C58 1.389378
C56 H59 1.087424
C57 C60 1.392124
C57 H61 1.088844
C58 H63 1.086278
C58 C62 1.394239
C60 H64 1.085498
C60 C62 1.390451
C62 H65 1.086319
Ni66 C75 1.803085
Ni66 C76 1.993316
C67 S68 1.892831
C67 F69 1.339682
C67 F70 1.346470
C67 F71 1.351238
S68 O74 1.470271
S68 O72 1.512572
S68 O73 1.478169
C75 C77 1.463280
C75 C76 1.374299
C76 H79 1.091876
C76 C78 1.523647
C77 H91 1.100032
C77 H92 1.104517
C77 C80 1.532624
C78 H90 1.098419
C78 C81 1.534798
C78 H89 1.096678
C80 C82 1.537114
C80 H87 1.097448
C80 H88 1.097408
C81 C82 1.536737
C81 H85 1.098237
C81 H86 1.098565
C82 H84 1.101916
C82 H83 1.097266

Solvation input

CPCM Dielectric -0.02324757895266Eh

Parameters:
Epsilon 2.2706
Refrac 1.5011
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
Fe 1.9400
P 2.1200
Ni 1.8400
S 2.4900
F 1.7300
O 2.2940

Total SCF energy

Value Units
Total Energy -6002.33445223556464 Eh
Nuclear Repulsion 10806.04135424334891 Eh
Electronic Energy -16809.93833143247321 Eh
One Electron Energy -29820.45478318028836 Eh
Two Electron Energy 13010.51645174781515 Eh
Potential Energy -11993.00493620427733 Eh
Kinetic Energy 5990.67048396871178 Eh
Virial Ratio 2.00194702217357

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -11.203635765 15.216466544 4.012830779
y -31.971316731 28.024043033 -3.947273698
z 10.239268277 -9.810594205 0.428674073
μ [Debye] 14.348791232

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6002.33445224 Eh
Final Single Point Energy -6002.33445224 Eh
CPCM Dielectric -0.02324758 Eh
Nuclear Repulsion 10806.04135424 Eh

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