GENERAL INFO

Title: /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A4_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494324
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 1.424588
C1 H6 1.081741
C1 C5 1.426189
C1 Fe19 2.060116
C2 C3 1.439529
C2 H7 1.081901
C2 Fe19 2.035673
C3 P20 1.821073
C3 C4 1.437234
C3 Fe19 2.033203
C4 C5 1.426733
C4 H8 1.080987
C4 Fe19 2.042119
C5 Fe19 2.058352
C5 H9 1.082114
C10 H13 1.082064
C10 C11 1.426183
C10 C12 1.425927
C10 Fe19 2.059760
C11 C14 1.426484
C11 H15 1.081914
C11 Fe19 2.053018
C12 H17 1.081317
C12 Fe19 2.052395
C12 C16 1.436050
C14 Fe19 2.028818
C14 H18 1.081890
C14 C16 1.439590
C16 P21 1.825993
C16 Fe19 2.039827
P20 Ni66 2.170034
P20 C33 1.839221
P20 C22 1.840205
P21 Ni66 2.162958
P21 C44 1.847015
P21 C55 1.840672
C22 C23 1.398664
C22 C24 1.396804
C23 C25 1.390275
C23 H26 1.087205
C24 C27 1.392348
C24 H28 1.089736
C25 C29 1.393669
C25 H30 1.086372
C27 H31 1.086223
C27 C29 1.391251
C29 H32 1.086322
C33 C35 1.397138
C33 C34 1.400331
C34 C36 1.389722
C34 H37 1.087508
C35 H39 1.086406
C35 C38 1.391862
C36 H41 1.086424
C36 C40 1.393345
C38 H42 1.086137
C38 C40 1.391168
C40 H43 1.085973
C44 C45 1.400900
C44 C46 1.396848
C45 C47 1.388350
C45 H48 1.086368
C46 H50 1.085576
C46 C49 1.393515
C47 H52 1.086345
C47 C51 1.393697
C49 C51 1.389995
C49 H53 1.086468
C51 H54 1.086110
C55 C57 1.396551
C55 C56 1.398736
C56 H59 1.087159
C56 C58 1.390203
C57 H61 1.087266
C57 C60 1.392024
C58 C62 1.393983
C58 H63 1.086412
C60 H64 1.085762
C60 C62 1.390703
C62 H65 1.086345
Ni66 C68 2.023917
Ni66 C73 2.010288
C67 C68 1.430299
C67 H70 1.084974
C67 C71 1.360923
C68 C73 1.443361
C68 H69 1.089409
C71 O77 1.416129
C71 N76 1.345087
C72 N76 1.317996
C72 C73 1.425484
C72 H74 1.090271
C73 H75 1.089347
O77 S78 1.644705
S78 O80 1.454289
S78 C81 1.897858
S78 O79 1.452718
C81 F82 1.337864
C81 F84 1.335444
C81 F83 1.334500

Solvation input

CPCM Dielectric -0.02080232352535Eh

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
N 1.8900
O 2.2940
S 2.4900
F 1.7300

Total SCF energy

Value Units
Total Energy -5976.69550725145746 Eh
Nuclear Repulsion 10040.16077191689146 Eh
Electronic Energy -16018.38773314064201 Eh
One Electron Energy -28255.51049546125432 Eh
Two Electron Energy 12237.12276232061231 Eh
Potential Energy -11941.86707550349820 Eh
Kinetic Energy 5965.17156825204165 Eh
Virial Ratio 2.00193187050323

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 33.066264851 -29.285418851 3.780846000
y -27.520749286 25.300945496 -2.219803790
z -15.848744820 15.920019335 0.071274515
μ [Debye] 11.145546683

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.69550725 Eh
Final Single Point Energy -5976.69550725 Eh
CPCM Dielectric -0.02080232 Eh
Nuclear Repulsion 10040.16077192 Eh

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