GENERAL INFO

Title: /NiII_initial/2-PyOTf/from_5c Nidppf_5c_2PyOTf_A1_ircr_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494238
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 Fe19 2.062759
C1 H6 1.081739
C1 C5 1.425562
C1 C2 1.422900
C2 Fe19 2.043703
C2 H7 1.082320
C2 C3 1.440042
C3 P20 1.816315
C3 Fe19 2.026736
C3 C4 1.439649
C4 Fe19 2.036608
C4 C5 1.424730
C4 H8 1.080711
C5 Fe19 2.058337
C5 H9 1.082136
C10 Fe19 2.054781
C10 C12 1.425616
C10 H13 1.081794
C10 C11 1.427523
C11 Fe19 2.046640
C11 H15 1.081870
C11 C14 1.427710
C12 Fe19 2.050905
C12 C16 1.434829
C12 H17 1.081601
C14 Fe19 2.030173
C14 C16 1.440455
C14 H18 1.082408
C16 Fe19 2.044628
C16 P21 1.819393
P20 Ni66 2.147798
P20 C22 1.833109
P20 C33 1.832953
P21 C55 1.840475
P21 C44 1.846816
P21 Ni66 2.224289
C22 C24 1.395083
C22 C23 1.400078
C23 C25 1.389784
C23 H26 1.087043
C24 H28 1.086439
C24 C27 1.392256
C25 H30 1.086269
C25 C29 1.393981
C27 C29 1.390574
C27 H31 1.086295
C29 H32 1.086351
C33 C34 1.398579
C33 C35 1.396419
C34 C36 1.391006
C34 H37 1.086865
C35 C38 1.390415
C35 H39 1.085632
C36 C40 1.392737
C36 H41 1.086606
C38 H42 1.085487
C38 C40 1.391026
C40 H43 1.086254
C44 C46 1.397731
C44 C45 1.398992
C45 H48 1.087196
C45 C47 1.390358
C46 H50 1.085740
C46 C49 1.391801
C47 H52 1.086223
C47 C51 1.392085
C49 H53 1.086348
C49 C51 1.391399
C51 H54 1.086263
C55 C56 1.399671
C55 C57 1.394794
C56 C58 1.388454
C56 H59 1.086683
C57 C60 1.393368
C57 H61 1.084305
C58 H63 1.086309
C58 C62 1.394529
C60 C62 1.389622
C60 H64 1.085958
C62 H65 1.086423
Ni66 N84 1.919264
Ni66 C67 1.840803
C67 C68 1.385731
C67 N84 1.308342
C68 C71 1.393540
C68 H72 1.083652
O69 S73 1.474458
C70 C75 1.389782
C70 H74 1.086907
C70 N84 1.335653
C71 H76 1.086728
C71 C75 1.396132
S73 O77 1.507914
S73 O78 1.476444
S73 C79 1.893478
C75 H80 1.084560
C79 F83 1.345328
C79 F81 1.340731
C79 F82 1.354579

Solvation input

CPCM Dielectric -0.02399542188980Eh

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 -5976.74898132172802 Eh
Nuclear Repulsion 10472.64234461121487 Eh
Electronic Energy -16450.91493280359282 Eh
One Electron Energy -29123.08769166278944 Eh
Two Electron Energy 12672.17275885919480 Eh
Potential Energy -11942.05300040190195 Eh
Kinetic Energy 5965.30401908017484 Eh
Virial Ratio 2.00191858825719

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -10.316000775 10.156807940 -0.159192836
y -36.515715746 31.495744126 -5.019971620
z -12.294397200 11.499885232 -0.794511968
μ [Debye] 12.924913289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.74898132 Eh
Final Single Point Energy -5976.74898132 Eh
CPCM Dielectric -0.02399542 Eh
Nuclear Repulsion 10472.64234461 Eh

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