GENERAL INFO

Title: /SN_TS/3-PyOTf Nidppf_SN_3PyOTf_A6_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494351
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 C2 1.426267
C1 Fe19 2.052265
C1 H6 1.081912
C1 C5 1.426580
C2 H7 1.082049
C2 Fe19 2.036750
C2 C3 1.438875
C3 Fe19 2.045041
C3 C4 1.435585
C3 P20 1.820626
C4 Fe19 2.058003
C4 C5 1.424544
C4 H8 1.081385
C5 Fe19 2.059426
C5 H9 1.081891
C10 Fe19 2.056170
C10 C12 1.425675
C10 H13 1.082136
C10 C11 1.425848
C11 Fe19 2.066471
C11 H15 1.081637
C11 C14 1.422940
C12 Fe19 2.037161
C12 H17 1.080813
C12 C16 1.437299
C14 Fe19 2.053088
C14 C16 1.437729
C14 H18 1.081934
C16 Fe19 2.036340
C16 P21 1.816117
P20 C22 1.839845
P20 C33 1.832666
P20 Ni66 2.213797
P21 C55 1.838173
P21 Ni66 2.163313
P21 C44 1.830472
C22 C23 1.396133
C22 C24 1.400598
C23 H26 1.086284
C23 C25 1.392139
C24 C27 1.390396
C24 H28 1.088417
C25 H30 1.086256
C25 C29 1.391608
C27 C29 1.392518
C27 H31 1.085631
C29 H32 1.086153
C33 C35 1.397497
C33 C34 1.399051
C34 C36 1.390349
C34 H37 1.089103
C35 C38 1.391620
C35 H39 1.086645
C36 H41 1.086066
C36 C40 1.392664
C38 H42 1.086253
C38 C40 1.392293
C40 H43 1.086257
C44 C45 1.399403
C44 C46 1.396687
C45 C47 1.390391
C45 H48 1.087140
C46 C49 1.390410
C46 H50 1.085071
C47 H52 1.086167
C47 C51 1.392443
C49 H53 1.085523
C49 C51 1.391524
C51 H54 1.086060
C55 C56 1.399530
C55 C57 1.396431
C56 C58 1.389999
C56 H59 1.086997
C57 H61 1.088033
C57 C60 1.392166
C58 C62 1.393591
C58 H63 1.086270
C60 H64 1.086215
C60 C62 1.390908
C62 H65 1.086279
Ni66 C67 1.827027
Ni66 C82 2.138801
C67 C80 1.403822
C67 C82 1.409524
C68 C70 1.377793
C68 H69 1.087022
C68 C82 1.413140
C70 H71 1.088287
C70 N83 1.353265
O72 S73 1.538082
S73 O75 1.465817
S73 O74 1.469656
S73 C76 1.894053
C76 F79 1.337398
C76 F77 1.350892
C76 F78 1.345199
C80 N83 1.323804
C80 H81 1.086966
C82 H84 1.088482

Solvation input

CPCM Dielectric -0.02545448631801Eh

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 -5976.67116691397678 Eh
Nuclear Repulsion 10402.03932720644843 Eh
Electronic Energy -16380.23459565366829 Eh
One Electron Energy -28978.63012211510068 Eh
Two Electron Energy 12598.39552646143238 Eh
Potential Energy -11941.85734059636343 Eh
Kinetic Energy 5965.18617368238665 Eh
Virial Ratio 2.00192533692951

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 19.813092308 -15.001109171 4.811983137
y 34.413809710 -31.122359231 3.291450479
z 0.952578653 1.307029209 2.259607861
μ [Debye] 15.892774810

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.67116691 Eh
Final Single Point Energy -5976.67116691 Eh
CPCM Dielectric -0.02545449 Eh
Nuclear Repulsion 10402.03932721 Eh

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