GENERAL INFO

Title: /Ni_eta2_complexes/7-OTf Nidppf_e2_7OTf_chair_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494348
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 1.426475
C1 H6 1.081954
C1 Fe19 2.053855
C1 C5 1.426834
C2 H7 1.082284
C2 Fe19 2.035855
C2 C3 1.437985
C3 P20 1.831585
C3 Fe19 2.039461
C3 C4 1.435135
C4 H8 1.081746
C4 Fe19 2.050755
C4 C5 1.426529
C5 Fe19 2.056629
C5 H9 1.082125
C10 C12 1.426545
C10 C11 1.426422
C10 H13 1.082143
C10 Fe19 2.057697
C11 H15 1.081820
C11 C14 1.425710
C11 Fe19 2.057929
C12 C16 1.436335
C12 H17 1.081186
C12 Fe19 2.042637
C14 C16 1.439398
C14 H18 1.081670
C14 Fe19 2.033336
C16 P21 1.820998
C16 Fe19 2.031729
P20 C33 1.847000
P20 C22 1.847570
P20 Ni66 2.173440
P21 C55 1.840892
P21 Ni66 2.159318
P21 C44 1.841965
C22 C23 1.396350
C22 C24 1.397911
C23 C25 1.392121
C23 H26 1.086546
C24 C27 1.390489
C24 H28 1.089004
C25 H30 1.086390
C25 C29 1.392140
C27 H31 1.086417
C27 C29 1.392311
C29 H32 1.086307
C33 C35 1.399712
C33 C34 1.397544
C34 C36 1.391188
C34 H37 1.084142
C35 C38 1.391477
C35 H39 1.086383
C36 H41 1.086253
C36 C40 1.391591
C38 H42 1.086490
C38 C40 1.392206
C40 H43 1.086416
C44 C45 1.400282
C44 C46 1.396595
C45 C47 1.389012
C45 H48 1.087328
C46 H50 1.086527
C46 C49 1.392844
C47 H52 1.086320
C47 C51 1.393589
C49 H53 1.086445
C49 C51 1.390785
C51 H54 1.086151
C55 C56 1.398511
C55 C57 1.396997
C56 C58 1.390370
C56 H59 1.087286
C57 C60 1.392066
C57 H61 1.089638
C58 H63 1.086387
C58 C62 1.393679
C60 H64 1.086178
C60 C62 1.391376
C62 H65 1.086392
Ni66 C76 1.967653
Ni66 C75 1.976221
C67 S68 1.897795
C67 F69 1.336208
C67 F70 1.335728
C67 F71 1.338712
S68 O74 1.457866
S68 O72 1.624255
S68 O73 1.459963
O72 C75 1.480346
C75 C77 1.506799
C75 C76 1.409849
C76 H79 1.089520
C76 C78 1.515839
C77 H91 1.096716
C77 H92 1.097493
C77 C80 1.537658
C78 H90 1.099887
C78 C81 1.540123
C78 H89 1.096017
C80 H87 1.098252
C80 C82 1.533568
C80 H88 1.097071
C81 H85 1.098105
C81 H86 1.098624
C81 C82 1.533571
C82 H83 1.098290
C82 H84 1.101667

Solvation input

CPCM Dielectric -0.01676296998135Eh

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
S 2.4900
F 1.7300
O 2.2940

Total SCF energy

Value Units
Total Energy -6002.35143128285199 Eh
Nuclear Repulsion 10835.83640757266039 Eh
Electronic Energy -16839.75356989380452 Eh
One Electron Energy -29880.22191258501334 Eh
Two Electron Energy 13040.46834269120882 Eh
Potential Energy -11992.98849619338398 Eh
Kinetic Energy 5990.63706491053199 Eh
Virial Ratio 2.00195544584748

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -8.136150736 11.194499325 3.058348589
y -30.926299466 29.304116850 -1.622182616
z 7.474981636 -7.549342899 -0.074361263
μ [Debye] 8.801561319

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6002.35143128 Eh
Final Single Point Energy -6002.35143128 Eh
CPCM Dielectric -0.01676297 Eh
Nuclear Repulsion 10835.83640757 Eh

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