GENERAL INFO

Title: /SN_TS/2-PyOTf Nidppf_SN_2PyOTf_B1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494406
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C40H32F3FeNNiO3P2S
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 C5 1.426586
C1 C2 1.424774
C1 H6 1.081722
C1 Fe19 2.060711
C2 H7 1.082537
C2 C3 1.440361
C2 Fe19 2.034461
C3 P20 1.812822
C3 C4 1.437223
C3 Fe19 2.027649
C4 C5 1.426288
C4 H8 1.081092
C4 Fe19 2.041797
C5 H9 1.082072
C5 Fe19 2.059971
C10 C12 1.425643
C10 C11 1.425130
C10 H13 1.082014
C10 Fe19 2.059689
C11 Fe19 2.056705
C11 C14 1.425257
C11 H15 1.081793
C12 H17 1.080929
C12 Fe19 2.044944
C12 C16 1.437600
C14 H18 1.081543
C14 Fe19 2.032341
C14 C16 1.439476
C16 Fe19 2.037617
C16 P21 1.826827
P20 C33 1.836967
P20 C22 1.836665
P20 Ni66 2.191311
P21 C55 1.836336
P21 Ni66 2.154552
P21 C44 1.837430
C22 C23 1.398494
C22 C24 1.396898
C23 H26 1.087444
C23 C25 1.390073
C24 H28 1.089558
C24 C27 1.391915
C25 H30 1.086319
C25 C29 1.393995
C27 C29 1.391088
C27 H31 1.085880
C29 H32 1.086326
C33 C35 1.395439
C33 C34 1.400094
C34 H37 1.088179
C34 C36 1.388643
C35 H39 1.086706
C35 C38 1.393382
C36 C40 1.394226
C36 H41 1.086397
C38 H42 1.086295
C38 C40 1.390445
C40 H43 1.086166
C44 C45 1.397171
C44 C46 1.396777
C45 C47 1.389180
C45 H48 1.086145
C46 H50 1.085901
C46 C49 1.389985
C47 H52 1.085994
C47 C51 1.390778
C49 H53 1.086095
C49 C51 1.390876
C51 H54 1.085703
C55 C56 1.399277
C55 C57 1.395993
C56 C58 1.389725
C56 H59 1.087247
C57 H61 1.088707
C57 C60 1.392372
C58 C62 1.393986
C58 H63 1.086305
C60 H64 1.086094
C60 C62 1.390657
C62 H65 1.086376
Ni66 C68 1.900283
Ni66 N84 1.898949
C67 C82 1.370445
C67 C72 1.415532
C67 H69 1.086751
C68 C82 1.419527
C68 O74 1.759930
C68 N84 1.331404
C70 H71 1.086869
C70 N84 1.359263
C70 C72 1.371836
C72 H73 1.084291
O74 S75 1.565682
S75 O77 1.463951
S75 C78 1.894893
S75 O76 1.463072
C78 F81 1.338971
C78 F80 1.341377
C78 F79 1.346321
C82 H83 1.084031

Solvation input

CPCM Dielectric -0.02413750938918Eh

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
O 2.2940
S 2.4900
F 1.7300
N 1.8900

Total SCF energy

Value Units
Total Energy -5976.69756194446745 Eh
Nuclear Repulsion 10441.73609619611125 Eh
Electronic Energy -16419.95644453165005 Eh
One Electron Energy -29059.73903490824159 Eh
Two Electron Energy 12639.78259037658972 Eh
Potential Energy -11941.91442075798477 Eh
Kinetic Energy 5965.21685881351732 Eh
Virial Ratio 2.00192460783953

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 21.430290894 -16.447644981 4.982645913
y 14.782681359 -13.828696185 0.953985174
z -3.144895440 4.047370472 0.902475032
μ [Debye] 13.097367201

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.69756194 Eh
Final Single Point Energy -5976.69756194 Eh
CPCM Dielectric -0.02413751 Eh
Nuclear Repulsion 10441.7360962 Eh

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