GENERAL INFO

Title: /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B2_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494288
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 1.425150
C1 H6 1.081748
C1 C5 1.425904
C1 Fe19 2.058347
C2 H7 1.082321
C2 C3 1.439741
C2 Fe19 2.033284
C3 P20 1.823180
C3 C4 1.437044
C3 Fe19 2.034136
C4 H8 1.080941
C4 C5 1.426461
C4 Fe19 2.043449
C5 H9 1.082109
C5 Fe19 2.058892
C10 C12 1.426433
C10 C11 1.426024
C10 H13 1.082082
C10 Fe19 2.059877
C11 C14 1.425494
C11 Fe19 2.057674
C11 H15 1.081781
C12 H17 1.081047
C12 C16 1.436856
C12 Fe19 2.044860
C14 H18 1.082329
C14 C16 1.439982
C14 Fe19 2.031286
C16 Fe19 2.032389
C16 P21 1.823024
P20 C22 1.836644
P20 C33 1.840265
P20 Ni66 2.180701
P21 C55 1.837416
P21 C44 1.844097
P21 Ni66 2.170662
C22 C23 1.398558
C22 C24 1.396291
C23 H26 1.087175
C23 C25 1.390096
C24 H28 1.089329
C24 C27 1.391770
C25 H30 1.086338
C25 C29 1.393556
C27 C29 1.390930
C27 H31 1.086135
C29 H32 1.086304
C33 C34 1.399533
C33 C35 1.398302
C34 C36 1.390356
C34 H37 1.085308
C35 H39 1.086416
C35 C38 1.391024
C36 C40 1.392376
C36 H41 1.086134
C38 H42 1.086203
C38 C40 1.391786
C40 H43 1.086105
C44 C45 1.399515
C44 C46 1.397512
C45 C47 1.389672
C45 H48 1.086489
C46 C49 1.392306
C46 H50 1.086216
C47 H52 1.086475
C47 C51 1.392916
C49 H53 1.086390
C49 C51 1.390942
C51 H54 1.086101
C55 C56 1.399000
C55 C57 1.396944
C56 H59 1.087367
C56 C58 1.390082
C57 H61 1.089396
C57 C60 1.391992
C58 C62 1.394098
C58 H63 1.086378
C60 H64 1.086107
C60 C62 1.390980
C62 H65 1.086423
Ni66 C70 1.954058
Ni66 C69 2.022406
C67 C68 1.366879
C67 H73 1.087831
C67 N84 1.369180
C68 C69 1.429074
C68 H72 1.086207
C69 C70 1.439769
C69 H71 1.089516
C70 O74 1.446653
C70 C82 1.430278
O74 S75 1.647602
S75 O76 1.456107
S75 O77 1.456293
S75 C78 1.900516
C78 F79 1.335818
C78 F81 1.334751
C78 F80 1.335869
C82 N84 1.312066
C82 H83 1.091952

Solvation input

CPCM Dielectric -0.02100300582094Eh

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 -5976.68951925727015 Eh
Nuclear Repulsion 10353.09733058608617 Eh
Electronic Energy -16331.31415185421974 Eh
One Electron Energy -28881.43231651771566 Eh
Two Electron Energy 12550.11816466349592 Eh
Potential Energy -11941.85681806636421 Eh
Kinetic Energy 5965.16729880909497 Eh
Virial Ratio 2.00193158378818

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 28.055858443 -25.044437298 3.011421145
y 8.268881052 -10.135818584 -1.866937532
z -13.484003235 12.282590220 -1.201413016
μ [Debye] 9.509690208

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.68951926 Eh
Final Single Point Energy -5976.68951926 Eh
CPCM Dielectric -0.02100301 Eh
Nuclear Repulsion 10353.09733059 Eh

Report data Creative Commons License
This HTML file Creative Commons License