GENERAL INFO

Title: /5c_TS/7-OTf Nidppf_5c_7OTf_chair_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494226
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 1.425914
C1 C5 1.426671
C1 Fe19 2.060973
C1 H6 1.081853
C2 H7 1.082224
C2 C3 1.437739
C2 Fe19 2.038860
C3 P20 1.820260
C3 Fe19 2.031851
C3 C4 1.436506
C4 C5 1.426275
C4 Fe19 2.041710
C4 H8 1.081294
C5 Fe19 2.058518
C5 H9 1.082131
C10 H13 1.081994
C10 C12 1.425343
C10 C11 1.425583
C10 Fe19 2.061038
C11 H15 1.081881
C11 Fe19 2.055426
C11 C14 1.425367
C12 C16 1.435942
C12 H17 1.080803
C12 Fe19 2.055285
C14 H18 1.081345
C14 Fe19 2.035914
C14 C16 1.438122
C16 P21 1.830150
C16 Fe19 2.038839
P20 C22 1.840748
P20 C33 1.837823
P20 Ni66 2.191268
P21 C55 1.842791
P21 C44 1.837412
P21 Ni66 2.211310
C22 C23 1.398948
C22 C24 1.395856
C23 H26 1.087337
C23 C25 1.390191
C24 H28 1.085838
C24 C27 1.391749
C25 C29 1.393155
C25 H30 1.086345
C27 H31 1.086175
C27 C29 1.391068
C29 H32 1.086427
C33 C35 1.395722
C33 C34 1.398639
C34 H37 1.085267
C34 C36 1.388560
C35 C38 1.393471
C35 H39 1.086533
C36 H41 1.086217
C36 C40 1.394009
C38 H42 1.086457
C38 C40 1.390954
C40 H43 1.086283
C44 C46 1.399536
C44 C45 1.397321
C45 H48 1.085155
C45 C47 1.392074
C46 C49 1.390028
C46 H50 1.086837
C47 C51 1.390838
C47 H52 1.085938
C49 C51 1.393686
C49 H53 1.086372
C51 H54 1.086459
C55 C56 1.396013
C55 C57 1.399277
C56 C58 1.392872
C56 H59 1.085820
C57 C60 1.389206
C57 H61 1.086704
C58 C62 1.390611
C58 H63 1.086279
C60 C62 1.392739
C60 H64 1.086462
C62 H65 1.086153
Ni66 C68 2.021737
Ni66 C67 1.833686
C67 C69 1.477124
C67 C68 1.386480
C68 C71 1.521614
C68 H72 1.090939
C69 C73 1.533825
C69 H75 1.094727
C69 H74 1.103880
O70 S76 1.513908
C71 C77 1.536236
C71 H78 1.096101
C71 H79 1.097338
C73 H82 1.096723
C73 H81 1.097922
C73 C80 1.533876
S76 O84 1.470730
S76 C85 1.894728
S76 O83 1.489521
C77 H87 1.098706
C77 H86 1.098851
C77 C80 1.534060
C80 H89 1.098022
C80 H88 1.101315
C85 F92 1.339107
C85 F91 1.338391
C85 F90 1.344468

Solvation input

CPCM Dielectric -0.01906013080522Eh

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 -6002.34033819426713 Eh
Nuclear Repulsion 10893.79526348462423 Eh
Electronic Energy -16897.69788822517512 Eh
One Electron Energy -29997.01832932939578 Eh
Two Electron Energy 13099.32044110422066 Eh
Potential Energy -11993.01072050187395 Eh
Kinetic Energy 5990.67038230760681 Eh
Virial Ratio 2.00194802169739

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 19.399020035 -15.419461333 3.979558702
y 28.500835068 -28.277177185 0.223657883
z 7.916378608 -8.862928749 -0.946550142
μ [Debye] 10.412957991

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6002.34033819 Eh
Final Single Point Energy -6002.34033819 Eh
CPCM Dielectric -0.01906013 Eh
Nuclear Repulsion 10893.79526348 Eh

Report data Creative Commons License
This HTML file Creative Commons License