GENERAL INFO

Title: /NiII_initial/7-OTf/from_SN Nidppf_SN_7OTf_chair_ircr_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494296
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 H6 1.081858
C1 C2 1.425593
C1 C5 1.426513
C1 Fe19 2.056621
C2 H7 1.081959
C2 Fe19 2.032940
C2 C3 1.437830
C3 P20 1.824950
C3 C4 1.437857
C3 Fe19 2.025621
C4 C5 1.425971
C4 Fe19 2.042585
C4 H8 1.081574
C5 Fe19 2.059959
C5 H9 1.081909
C10 C12 1.425748
C10 C11 1.426435
C10 H13 1.081952
C10 Fe19 2.062685
C11 C14 1.425410
C11 H15 1.081770
C11 Fe19 2.060330
C12 C16 1.436697
C12 Fe19 2.042886
C12 H17 1.081341
C14 H18 1.081774
C14 C16 1.439378
C14 Fe19 2.029663
C16 Fe19 2.020907
C16 P21 1.811897
P20 C33 1.840757
P20 C22 1.840708
P20 Ni66 2.108426
P21 C55 1.832464
P21 C44 1.841929
P21 Ni66 2.246546
C22 C23 1.395521
C22 C24 1.396877
C23 H26 1.085938
C23 C25 1.391623
C24 H28 1.087140
C24 C27 1.390628
C25 H30 1.086202
C25 C29 1.392029
C27 H31 1.086219
C27 C29 1.392020
C29 H32 1.086241
C33 C35 1.401056
C33 C34 1.397315
C34 H37 1.086339
C34 C36 1.391232
C35 H39 1.086995
C35 C38 1.390230
C36 C40 1.391128
C36 H41 1.085922
C38 H42 1.086358
C38 C40 1.393418
C40 H43 1.086480
C44 C46 1.397448
C44 C45 1.400830
C45 H48 1.085439
C45 C47 1.389049
C46 C49 1.392748
C46 H50 1.086103
C47 C51 1.393206
C47 H52 1.085981
C49 H53 1.086391
C49 C51 1.390710
C51 H54 1.086366
C55 C56 1.398175
C55 C57 1.396110
C56 H59 1.087523
C56 C58 1.389863
C57 C60 1.391326
C57 H61 1.086708
C58 H63 1.086228
C58 C62 1.393261
C60 H64 1.085870
C60 C62 1.390994
C62 H65 1.086320
Ni66 O72 2.068726
Ni66 C75 1.908729
C67 F70 1.346289
C67 F71 1.344147
C67 S68 1.892981
C67 F69 1.340390
S68 O73 1.471645
S68 O72 1.520360
S68 O74 1.474399
C75 C76 1.327846
C75 C77 1.497895
C76 H79 1.105533
C76 C78 1.517195
C77 H91 1.094741
C77 H92 1.102644
C77 C80 1.537674
C78 C81 1.533661
C78 H90 1.101792
C78 H89 1.094852
C80 H88 1.095728
C80 H87 1.098471
C80 C82 1.531058
C81 H86 1.098685
C81 C82 1.530865
C81 H85 1.097303
C82 H83 1.097989
C82 H84 1.101790

Solvation input

CPCM Dielectric -0.02083407604746Eh

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 -6002.36647259116035 Eh
Nuclear Repulsion 10900.11888263887886 Eh
Electronic Energy -16904.04737799349823 Eh
One Electron Energy -30008.84566531597739 Eh
Two Electron Energy 13104.79828732247734 Eh
Potential Energy -11993.07271986267187 Eh
Kinetic Energy 5990.70624727151153 Eh
Virial Ratio 2.00194638575793

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -14.168450218 18.581887497 4.413437279
y -28.892214681 26.298989581 -2.593225100
z 19.116395565 -18.035230677 1.081164888
μ [Debye] 13.298283550

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6002.36647259 Eh
Final Single Point Energy -6002.36647259 Eh
CPCM Dielectric -0.02083408 Eh
Nuclear Repulsion 10900.11888264 Eh

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