GENERAL INFO

Title: /NiII_final/8-OTf NiOTfcoctBdppf_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494392
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C43H41F3FeNiO3P2S
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 H7 1.097778
C1 C16 1.525257
C1 H11 1.100300
C1 C2 1.536595
C2 C4 1.518394
C2 H12 1.097380
C2 H8 1.095578
C3 C5 1.540969
C3 H9 1.098626
C3 H13 1.093735
C3 C19 1.540492
C4 C6 1.335751
C4 H14 1.093570
C5 C6 1.500408
C5 H15 1.100389
C5 H10 1.100087
C6 Ni22 1.922618
C16 H17 1.093046
C16 H18 1.098083
C16 C19 1.531923
C19 H20 1.100208
C19 H21 1.098231
Ni22 O90 1.952717
Ni22 P51 2.321596
Ni22 P23 2.137303
P23 C25 1.840491
P23 C24 1.820691
P23 C26 1.840100
C24 C28 1.439846
C24 Fe29 2.015707
C24 C27 1.441174
C25 C31 1.395967
C25 C30 1.399535
C26 C33 1.397638
C26 C32 1.396986
C27 C34 1.423877
C27 H35 1.081602
C27 Fe29 2.029755
C28 C36 1.425183
C28 Fe29 2.038294
C28 H37 1.079598
Fe29 C36 2.064259
Fe29 C58 2.062125
Fe29 C50 2.034558
Fe29 C60 2.058560
Fe29 C49 2.047994
Fe29 C38 2.031139
Fe29 C34 2.061335
C30 C39 1.389627
C30 H40 1.085714
C31 C41 1.392061
C31 H42 1.086265
C32 H44 1.086353
C32 C43 1.391922
C33 H46 1.086246
C33 C45 1.389690
C34 C36 1.425411
C34 H47 1.081682
C36 H48 1.082036
C38 P51 1.825220
C38 C49 1.437143
C38 C50 1.440357
C39 C52 1.394575
C39 H53 1.086283
C41 C52 1.390390
C41 H54 1.086282
C43 C55 1.390312
C43 H56 1.086049
C45 H57 1.086106
C45 C55 1.392861
C49 H59 1.081313
C49 C58 1.424369
C50 C60 1.425596
C50 H61 1.081381
P51 C63 1.834880
P51 C62 1.842512
C52 H64 1.086260
C55 H65 1.086154
C58 H66 1.081856
C58 C60 1.426042
C60 H67 1.081935
C62 C68 1.399902
C62 C69 1.398192
C63 C70 1.397111
C63 C71 1.394879
C68 C72 1.390166
C68 H73 1.085719
C69 H75 1.085879
C69 C74 1.392072
C70 C76 1.389563
C70 H77 1.086756
C71 H79 1.086694
C71 C78 1.390809
C72 H81 1.086188
C72 C80 1.392573
C74 C80 1.391167
C74 H82 1.086397
C76 H84 1.086217
C76 C83 1.393327
C78 H85 1.085505
C78 C83 1.390305
C80 H86 1.086379
C83 H87 1.086322
O88 S89 1.468981
S89 C92 1.894203
S89 O90 1.533548
S89 O91 1.468614
C92 F94 1.339887
C92 F93 1.340893
C92 F95 1.346239

Solvation input

CPCM Dielectric -0.02218153588770Eh

Parameters:
Epsilon 2.2706
Refrac 1.5011
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
Ni 1.8400
P 2.1200
Fe 1.9400
O 2.2940
S 2.4900
F 1.7300

Total SCF energy

Value Units
Total Energy -6041.67789363740940 Eh
Nuclear Repulsion 11255.98648323191810 Eh
Electronic Energy -17299.24648048252857 Eh
One Electron Energy -30772.26957200859397 Eh
Two Electron Energy 13473.02309152606722 Eh
Potential Energy -12071.54399146698051 Eh
Kinetic Energy 6029.86609782957112 Eh
Virial Ratio 2.00195888194136

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -11.159170030 14.369746510 3.210576480
y -12.125828344 15.908941137 3.783112793
z 39.374109626 -36.542342662 2.831766964
μ [Debye] 14.521354011

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6041.67789364 Eh
Final Single Point Energy -6041.67789364 Eh
CPCM Dielectric -0.02218154 Eh
Nuclear Repulsion 11255.98648323 Eh

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