GENERAL INFO

Title: /5c_TS/PhOTf Nidppf_5c_PhOTf_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494200
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C41H33F3FeNiO3P2S
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 1.423962
C1 H6 1.081855
C1 C5 1.426053
C1 Fe19 2.061399
C2 C3 1.439299
C2 H7 1.082001
C2 Fe19 2.044753
C3 C4 1.437719
C3 P20 1.819357
C3 Fe19 2.033840
C4 C5 1.425603
C4 H8 1.080825
C4 Fe19 2.038454
C5 H9 1.082189
C5 Fe19 2.056227
C10 C12 1.425459
C10 H13 1.081897
C10 C11 1.426973
C10 Fe19 2.057243
C11 H15 1.081945
C11 C14 1.426954
C11 Fe19 2.050544
C12 C16 1.434188
C12 Fe19 2.055841
C12 H17 1.081595
C14 C16 1.439163
C14 H18 1.082206
C14 Fe19 2.034919
C16 P21 1.825875
C16 Fe19 2.044743
P20 C33 1.832363
P20 Ni66 2.170648
P20 C22 1.839393
P21 C55 1.841236
P21 C44 1.837770
P21 Ni66 2.213673
C22 C24 1.395184
C22 C23 1.399669
C23 C25 1.390035
C23 H26 1.087021
C24 C27 1.392364
C24 H28 1.086314
C25 H30 1.086357
C25 C29 1.393908
C27 C29 1.390723
C27 H31 1.086416
C29 H32 1.086385
C33 C35 1.394639
C33 C34 1.399906
C34 C36 1.388683
C34 H37 1.087289
C35 H39 1.085517
C35 C38 1.390908
C36 C40 1.393339
C36 H41 1.086451
C38 C40 1.389581
C38 H42 1.085446
C40 H43 1.086143
C44 C46 1.398320
C44 C45 1.398523
C45 H48 1.087831
C45 C47 1.391042
C46 C49 1.391346
C46 H50 1.086557
C47 C51 1.392105
C47 H52 1.086282
C49 H53 1.086310
C49 C51 1.392490
C51 H54 1.086406
C55 C56 1.396634
C55 C57 1.399192
C56 C58 1.391737
C56 H59 1.086010
C57 C60 1.390965
C57 H61 1.086504
C58 H63 1.086355
C58 C62 1.391800
C60 H64 1.086165
C60 C62 1.392020
C62 H65 1.086301
Ni66 C67 1.836657
Ni66 C68 2.088480
C67 C69 1.403673
C67 C68 1.420705
C68 C71 1.418431
C68 H72 1.088695
C69 H74 1.085259
C69 C73 1.379530
O70 S75 1.522560
C71 C77 1.376989
C71 H76 1.087332
C73 H78 1.087057
C73 C77 1.411853
S75 C81 1.893983
S75 O80 1.464932
S75 O79 1.487542
C77 H82 1.085959
C81 F83 1.344246
C81 F84 1.337461
C81 F85 1.342143

Solvation input

CPCM Dielectric -0.02053266927803Eh

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

Total SCF energy

Value Units
Total Energy -5960.63266510903577 Eh
Nuclear Repulsion 10454.34540121270766 Eh
Electronic Energy -16416.50162560015451 Eh
One Electron Energy -29063.29307773935216 Eh
Two Electron Energy 12646.79145213919765 Eh
Potential Energy -11909.83614485572252 Eh
Kinetic Energy 5949.20347974668584 Eh
Virial Ratio 2.00192112866895

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -4.886704749 6.037414380 1.150709631
y -40.758287296 36.254469862 -4.503817434
z 8.693443726 -8.233864436 0.459579290
μ [Debye] 11.873140115

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5960.63266511 Eh
Final Single Point Energy -5960.63266511 Eh
CPCM Dielectric -0.02053267 Eh
Nuclear Repulsion 10454.34540121 Eh

Report data Creative Commons License
This HTML file Creative Commons License