GENERAL INFO

Title: /NiII_initial/7-OTf/from_5c Nidppf_5c_7OTf_chair_ircr_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494244
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 Fe19 2.061879
C1 C5 1.426595
C1 C2 1.424524
C1 H6 1.081760
C2 H7 1.082204
C2 C3 1.439013
C2 Fe19 2.041899
C3 P20 1.812540
C3 Fe19 2.030863
C3 C4 1.438133
C4 Fe19 2.037001
C4 C5 1.425840
C4 H8 1.080972
C5 Fe19 2.058078
C5 H9 1.082138
C10 C12 1.424612
C10 H13 1.081873
C10 Fe19 2.058982
C10 C11 1.426444
C11 Fe19 2.052538
C11 H15 1.081914
C11 C14 1.426413
C12 H17 1.081431
C12 C16 1.435352
C12 Fe19 2.055796
C14 Fe19 2.036567
C14 H18 1.081891
C14 C16 1.438889
C16 P21 1.825742
C16 Fe19 2.045180
P20 C33 1.827193
P20 C22 1.839778
P20 Ni66 2.131834
P21 C55 1.845435
P21 Ni66 2.220816
P21 C44 1.832548
C22 C23 1.399768
C22 C24 1.394432
C23 H26 1.087197
C23 C25 1.389887
C24 C27 1.391686
C24 H28 1.083326
C25 C29 1.393302
C25 H30 1.086246
C27 C29 1.390668
C27 H31 1.086204
C29 H32 1.086371
C33 C35 1.394816
C33 C34 1.400050
C34 C36 1.388295
C34 H37 1.087974
C35 H39 1.086991
C35 C38 1.393926
C36 H41 1.085972
C36 C40 1.394489
C38 C40 1.390916
C38 H42 1.086306
C40 H43 1.086361
C44 C45 1.399584
C44 C46 1.398463
C45 H48 1.087394
C45 C47 1.390356
C46 C49 1.391426
C46 H50 1.086357
C47 H52 1.085622
C47 C51 1.392054
C49 C51 1.392504
C49 H53 1.086376
C51 H54 1.086433
C55 C56 1.396814
C55 C57 1.398083
C56 C58 1.391152
C56 H59 1.086117
C57 C60 1.391091
C57 H61 1.087579
C58 C62 1.392024
C58 H63 1.086159
C60 H64 1.086224
C60 C62 1.391716
C62 H65 1.086254
Ni66 C67 1.868595
Ni66 C68 2.128129
C67 C68 1.318947
C67 C69 1.481651
C68 C71 1.512041
C68 H72 1.134689
C69 H74 1.103431
C69 H75 1.093444
C69 C73 1.536026
O70 S76 1.476720
C71 H78 1.093930
C71 C77 1.532652
C71 H79 1.100767
C73 C80 1.533719
C73 H81 1.098195
C73 H82 1.097279
S76 O83 1.502873
S76 C85 1.892794
S76 O84 1.482875
C77 C80 1.534034
C77 H87 1.098284
C77 H86 1.097112
C80 H88 1.101956
C80 H89 1.097571
C85 F92 1.349705
C85 F91 1.342148
C85 F90 1.344233

Solvation input

CPCM Dielectric -0.02202731156160Eh

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

Total SCF energy

Value Units
Total Energy -6002.36301868961345 Eh
Nuclear Repulsion 10890.57263124181009 Eh
Electronic Energy -16894.49644120752419 Eh
One Electron Energy -29990.00186326485709 Eh
Two Electron Energy 13095.50542205733291 Eh
Potential Energy -11993.04137662351422 Eh
Kinetic Energy 5990.67835793390077 Eh
Virial Ratio 2.00195047372895

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 17.547372156 -12.327362484 5.220009672
y 18.736741894 -18.921921550 -0.185179656
z 15.807535523 -17.694592881 -1.887057358
μ [Debye] 14.116428008

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6002.36301869 Eh
Final Single Point Energy -6002.36301869 Eh
CPCM Dielectric -0.02202731 Eh
Nuclear Repulsion 10890.57263124 Eh

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