GENERAL INFO

Title: /SN_TS/2-PyOTf Nidppf_SN_2PyOTf_A6_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494404
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 1.424517
C1 H6 1.081668
C1 Fe19 2.061624
C1 C5 1.426357
C2 H7 1.082242
C2 C3 1.440681
C2 Fe19 2.034594
C3 P20 1.811020
C3 Fe19 2.027412
C3 C4 1.437004
C4 Fe19 2.041469
C4 H8 1.081088
C4 C5 1.426116
C5 Fe19 2.060067
C5 H9 1.082030
C10 Fe19 2.059445
C10 H13 1.082017
C10 C11 1.426125
C10 C12 1.425559
C11 Fe19 2.055498
C11 C14 1.425569
C11 H15 1.081901
C12 H17 1.081338
C12 Fe19 2.049185
C12 C16 1.436249
C14 Fe19 2.032748
C14 C16 1.439141
C14 H18 1.081814
C16 Fe19 2.037610
C16 P21 1.823241
P20 C22 1.831320
P20 C33 1.836510
P20 Ni66 2.210350
P21 C55 1.838083
P21 Ni66 2.168224
P21 C44 1.835923
C22 C23 1.399123
C22 C24 1.397354
C23 H26 1.087387
C23 C25 1.389536
C24 H28 1.089779
C24 C27 1.392113
C25 H30 1.086254
C25 C29 1.394209
C27 C29 1.390716
C27 H31 1.085420
C29 H32 1.086298
C33 C34 1.400019
C33 C35 1.395845
C34 C36 1.389210
C34 H37 1.087984
C35 H39 1.086687
C35 C38 1.392664
C36 C40 1.393558
C36 H41 1.086171
C38 H42 1.086295
C38 C40 1.390968
C40 H43 1.086090
C44 C45 1.399583
C44 C46 1.397033
C45 C47 1.387742
C45 H48 1.085101
C46 C49 1.392672
C46 H50 1.085347
C47 H52 1.085631
C47 C51 1.392709
C49 H53 1.086309
C49 C51 1.390118
C51 H54 1.086248
C55 C56 1.397566
C55 C57 1.395678
C56 C58 1.390340
C56 H59 1.087159
C57 H61 1.088928
C57 C60 1.391267
C58 C62 1.393197
C58 H63 1.086233
C60 H64 1.086225
C60 C62 1.391364
C62 H65 1.086360
Ni66 C68 1.819752
Ni66 C69 2.096405
C67 N84 1.331951
C67 H70 1.088141
C67 C73 1.401167
C68 N84 1.297703
C68 C69 1.431882
C69 C71 1.406273
C69 H75 1.086088
C71 H72 1.087412
C71 C73 1.386771
C73 H74 1.084814
O76 S77 1.529172
S77 C80 1.894586
S77 O78 1.466368
S77 O79 1.471086
C80 F83 1.338348
C80 F82 1.356988
C80 F81 1.345386

Solvation input

CPCM Dielectric -0.02730238481488Eh

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 -5976.68327116869932 Eh
Nuclear Repulsion 10403.57723920750868 Eh
Electronic Energy -16381.78210508487246 Eh
One Electron Energy -28982.93635827015169 Eh
Two Electron Energy 12601.15425318527923 Eh
Potential Energy -11941.90424078023716 Eh
Kinetic Energy 5965.22096961153875 Eh
Virial Ratio 2.00192152170314

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 23.136050572 -17.375913560 5.760137012
y 12.507269229 -11.042898012 1.464371217
z -4.596148576 6.094576839 1.498428264
μ [Debye] 15.579552424

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.68327117 Eh
Final Single Point Energy -5976.68327117 Eh
CPCM Dielectric -0.02730238 Eh
Nuclear Repulsion 10403.57723921 Eh

Report data Creative Commons License
This HTML file Creative Commons License