GENERAL INFO

Title: /NiII_final/2-PyOTf NiOTf2Pydppf_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494378
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 1.426041
C1 H6 1.081690
C1 C2 1.425287
C1 Fe19 2.060520
C2 C3 1.439826
C2 H7 1.082471
C2 Fe19 2.030353
C3 P20 1.818896
C3 C4 1.439220
C3 Fe19 2.013442
C4 C5 1.425620
C4 Fe19 2.035213
C4 H8 1.080602
C5 Fe19 2.062565
C5 H9 1.081969
C10 C12 1.424953
C10 H13 1.081873
C10 Fe19 2.062479
C10 C11 1.426380
C11 C14 1.425703
C11 Fe19 2.057766
C11 H15 1.081888
C12 C16 1.436525
C12 H17 1.081496
C12 Fe19 2.047511
C14 H18 1.082080
C14 Fe19 2.032067
C14 C16 1.439409
C16 P21 1.820262
C16 Fe19 2.026150
P20 C33 1.837759
P20 C22 1.834755
P20 Ni66 2.139041
P21 C55 1.832881
P21 C44 1.841961
P21 Ni66 2.292900
C22 C24 1.396238
C22 C23 1.399133
C23 H26 1.086760
C23 C25 1.389870
C24 H28 1.086919
C24 C27 1.391661
C25 H30 1.086268
C25 C29 1.393655
C27 H31 1.086028
C27 C29 1.390903
C29 H32 1.086348
C33 C35 1.396349
C33 C34 1.398490
C34 C36 1.388616
C34 H37 1.086020
C35 C38 1.391430
C35 H39 1.086378
C36 H41 1.086053
C36 C40 1.392541
C38 H42 1.086177
C38 C40 1.390917
C40 H43 1.086233
C44 C45 1.400025
C44 C46 1.399594
C45 C47 1.390988
C45 H48 1.085737
C46 H50 1.086323
C46 C49 1.391137
C47 H52 1.086055
C47 C51 1.391690
C49 H53 1.086356
C49 C51 1.391641
C51 H54 1.086398
C55 C57 1.395520
C55 C56 1.396356
C56 H59 1.086722
C56 C58 1.390220
C57 H61 1.086537
C57 C60 1.390510
C58 H63 1.086217
C58 C62 1.393074
C60 H64 1.085705
C60 C62 1.390694
C62 H65 1.086323
Ni66 O76 1.954645
Ni66 C72 1.894362
C67 C68 1.386566
C67 C69 1.393698
C67 H75 1.085822
C68 H70 1.089485
C68 N84 1.343005
C69 H74 1.086846
C69 C71 1.385516
C71 C72 1.398818
C71 H73 1.085436
C72 N84 1.323044
O76 S77 1.538576
S77 O79 1.465356
S77 C80 1.894152
S77 O78 1.472026
C80 F83 1.343068
C80 F82 1.340873
C80 F81 1.340832

Solvation input

CPCM Dielectric -0.02539666863084Eh

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 -5976.74787828213812 Eh
Nuclear Repulsion 10467.41158870634717 Eh
Electronic Energy -16445.67960999838033 Eh
One Electron Energy -29111.71046377260063 Eh
Two Electron Energy 12666.03085377422030 Eh
Potential Energy -11942.04158138320781 Eh
Kinetic Energy 5965.29370310107061 Eh
Virial Ratio 2.00192013599852

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 6.924585308 -3.579654672 3.344930637
y -17.519683516 14.481256208 -3.038427308
z 28.698833817 -26.239349629 2.459484188
μ [Debye] 13.077214502

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.74787828 Eh
Final Single Point Energy -5976.74787828 Eh
CPCM Dielectric -0.02539667 Eh
Nuclear Repulsion 10467.41158871 Eh

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