GENERAL INFO

Title: /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B4_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494290
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 1.425364
C1 C5 1.425923
C1 H6 1.081734
C1 Fe19 2.057846
C2 H7 1.081922
C2 C3 1.439944
C2 Fe19 2.032584
C3 P20 1.823040
C3 C4 1.437195
C3 Fe19 2.035742
C4 H8 1.081073
C4 Fe19 2.044173
C4 C5 1.426413
C5 H9 1.082114
C5 Fe19 2.058782
C10 C12 1.426560
C10 C11 1.426591
C10 H13 1.082135
C10 Fe19 2.058245
C11 C14 1.425983
C11 Fe19 2.055593
C11 H15 1.081895
C12 H17 1.081481
C12 C16 1.435731
C12 Fe19 2.048022
C14 H18 1.081876
C14 C16 1.439077
C14 Fe19 2.032586
C16 Fe19 2.036033
C16 P21 1.824814
P20 C22 1.838523
P20 Ni66 2.166378
P20 C33 1.840335
P21 C55 1.841238
P21 C44 1.845247
P21 Ni66 2.164317
C22 C23 1.398880
C22 C24 1.396577
C23 H26 1.087297
C23 C25 1.390239
C24 C27 1.392343
C24 H28 1.089448
C25 H30 1.086374
C25 C29 1.393761
C27 C29 1.391117
C27 H31 1.086178
C29 H32 1.086328
C33 C34 1.400545
C33 C35 1.398587
C34 C36 1.390592
C34 H37 1.087360
C35 H39 1.086272
C35 C38 1.391641
C36 C40 1.393318
C36 H41 1.086488
C38 C40 1.391906
C38 H42 1.086242
C40 H43 1.086041
C44 C46 1.397198
C44 C45 1.401159
C45 H48 1.088706
C45 C47 1.389370
C46 H50 1.086057
C46 C49 1.393372
C47 C51 1.393717
C47 H52 1.086464
C49 C51 1.390333
C49 H53 1.086541
C51 H54 1.086394
C55 C56 1.397891
C55 C57 1.396156
C56 H59 1.087413
C56 C58 1.390650
C57 H61 1.088803
C57 C60 1.391337
C58 C62 1.393436
C58 H63 1.086403
C60 H64 1.086458
C60 C62 1.391459
C62 H65 1.086366
Ni66 C69 2.027459
Ni66 C82 1.998285
C67 H73 1.085496
C67 C68 1.365380
C67 C82 1.423034
C68 O74 1.416172
C68 C71 1.417374
C69 C82 1.444311
C69 H70 1.092212
C69 N84 1.383089
C71 H72 1.090225
C71 N84 1.307413
O74 S75 1.648561
S75 O77 1.455044
S75 C78 1.901522
S75 O76 1.452524
C78 F80 1.333740
C78 F79 1.335002
C78 F81 1.334935
C82 H83 1.089572

Solvation input

CPCM Dielectric -0.01870986232983Eh

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 -5976.68719152736867 Eh
Nuclear Repulsion 10105.14906822938246 Eh
Electronic Energy -16083.36741963664099 Eh
One Electron Energy -28385.55973853641990 Eh
Two Electron Energy 12302.19231889977891 Eh
Potential Energy -11941.84948544872168 Eh
Kinetic Energy 5965.16229392135301 Eh
Virial Ratio 2.00193203420765

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 16.384267053 -14.254652668 2.129614385
y -36.173803530 33.853959692 -2.319843838
z -8.513608072 10.072102840 1.558494767
μ [Debye] 8.931025609

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.68719153 Eh
Final Single Point Energy -5976.68719153 Eh
CPCM Dielectric -0.01870986 Eh
Nuclear Repulsion 10105.14906823 Eh

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