GENERAL INFO

Title: /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494321
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 C5 1.426418
C1 H6 1.081827
C1 C2 1.425628
C1 Fe19 2.056800
C2 C3 1.439112
C2 H7 1.082637
C2 Fe19 2.033701
C3 P20 1.820758
C3 C4 1.436369
C3 Fe19 2.035223
C4 C5 1.426407
C4 H8 1.081103
C4 Fe19 2.044405
C5 H9 1.082182
C5 Fe19 2.057707
C10 H13 1.082019
C10 C11 1.426950
C10 C12 1.426484
C10 Fe19 2.057480
C11 C14 1.425971
C11 Fe19 2.055190
C11 H15 1.081936
C12 C16 1.435093
C12 Fe19 2.050980
C12 H17 1.081714
C14 H18 1.082416
C14 C16 1.438059
C14 Fe19 2.036814
C16 P21 1.822095
C16 Fe19 2.039519
P20 C22 1.836802
P20 C33 1.839995
P20 Ni66 2.151936
P21 C55 1.840639
P21 C44 1.842109
P21 Ni66 2.185701
C22 C24 1.396511
C22 C23 1.398769
C23 H26 1.087305
C23 C25 1.390092
C24 C27 1.391928
C24 H28 1.089088
C25 H30 1.086354
C25 C29 1.393675
C27 C29 1.391131
C27 H31 1.086115
C29 H32 1.086372
C33 C34 1.399715
C33 C35 1.397463
C34 C36 1.389525
C34 H37 1.085673
C35 C38 1.392336
C35 H39 1.086435
C36 C40 1.393307
C36 H41 1.086109
C38 H42 1.086389
C38 C40 1.391272
C40 H43 1.086207
C44 C45 1.399533
C44 C46 1.398708
C45 H48 1.087790
C45 C47 1.390979
C46 H50 1.086891
C46 C49 1.391545
C47 C51 1.392118
C47 H52 1.086388
C49 C51 1.392198
C49 H53 1.086434
C51 H54 1.086414
C55 C57 1.397417
C55 C56 1.397598
C56 C58 1.390544
C56 H59 1.086870
C57 H61 1.088352
C57 C60 1.391821
C58 C62 1.393482
C58 H63 1.086352
C60 H64 1.086236
C60 C62 1.391203
C62 H65 1.086395
Ni66 C72 1.948585
Ni66 N84 1.931744
C67 C68 1.419271
C67 C69 1.369130
C67 H75 1.084680
C68 C70 1.366768
C68 H71 1.086273
C69 H73 1.089089
C69 N84 1.366150
C70 H74 1.085917
C70 C72 1.430715
C72 N84 1.368614
C72 O76 1.472755
O76 S77 1.634515
S77 O79 1.457952
S77 O78 1.457367
S77 C80 1.903437
C80 F82 1.336892
C80 F83 1.337789
C80 F81 1.333196

Solvation input

CPCM Dielectric -0.01892290999813Eh

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 -5976.69983520516507 Eh
Nuclear Repulsion 10389.69391772004928 Eh
Electronic Energy -16367.92218323971429 Eh
One Electron Energy -28955.86197791971426 Eh
Two Electron Energy 12587.93979467999998 Eh
Potential Energy -11941.89362731018809 Eh
Kinetic Energy 5965.19379210502302 Eh
Virial Ratio 2.00192886325259

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 27.155491901 -23.525489947 3.630001954
y 5.558713789 -6.361692660 -0.802978871
z -6.138393827 5.205371288 -0.933022538
μ [Debye] 9.742821585

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.69983521 Eh
Final Single Point Energy -5976.69983521 Eh
CPCM Dielectric -0.01892291 Eh
Nuclear Repulsion 10389.69391772 Eh

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