GENERAL INFO

Title: /Ni_eta2_complexes/7-OTf Nidppf_e2_7OTf_boat_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494338
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 C2 1.426600
C1 H6 1.081951
C1 Fe19 2.053074
C1 C5 1.426884
C2 H7 1.082268
C2 Fe19 2.033336
C2 C3 1.438496
C3 P20 1.831521
C3 Fe19 2.039752
C3 C4 1.434954
C4 H8 1.081707
C4 Fe19 2.052321
C4 C5 1.426372
C5 Fe19 2.057293
C5 H9 1.082095
C10 C12 1.426716
C10 C11 1.426573
C10 H13 1.082156
C10 Fe19 2.057929
C11 H15 1.081817
C11 C14 1.425484
C11 Fe19 2.058852
C12 C16 1.436350
C12 H17 1.081204
C12 Fe19 2.041660
C14 C16 1.439639
C14 H18 1.081972
C14 Fe19 2.034234
C16 P21 1.820532
C16 Fe19 2.029988
P20 C33 1.848480
P20 C22 1.847366
P20 Ni66 2.173054
P21 C55 1.840731
P21 Ni66 2.160293
P21 C44 1.841515
C22 C23 1.396835
C22 C24 1.396861
C23 C25 1.391586
C23 H26 1.086667
C24 H28 1.088852
C24 C27 1.390855
C25 H30 1.086396
C25 C29 1.392532
C27 H31 1.086437
C27 C29 1.391961
C29 H32 1.086326
C33 C35 1.399315
C33 C34 1.398347
C34 C36 1.390485
C34 H37 1.083709
C35 C38 1.392080
C35 H39 1.085987
C36 H41 1.086201
C36 C40 1.391928
C38 H42 1.086528
C38 C40 1.391666
C40 H43 1.086420
C44 C45 1.400311
C44 C46 1.396641
C45 C47 1.388961
C45 H48 1.087481
C46 H50 1.086560
C46 C49 1.392961
C47 H52 1.086341
C47 C51 1.393687
C49 H53 1.086453
C49 C51 1.390722
C51 H54 1.086156
C55 C56 1.398477
C55 C57 1.397168
C56 C58 1.390399
C56 H59 1.087281
C57 C60 1.392163
C57 H61 1.089536
C58 H63 1.086401
C58 C62 1.393690
C60 H64 1.086150
C60 C62 1.391383
C62 H65 1.086400
Ni66 C75 1.975981
Ni66 C76 1.973040
C67 F71 1.338471
C67 F69 1.336248
C67 F70 1.334964
C67 S68 1.899798
S68 O72 1.629726
S68 O74 1.458974
S68 O73 1.460080
O72 C75 1.482792
C75 C77 1.517661
C75 C76 1.413946
C76 H79 1.089835
C76 C78 1.513432
C77 H82 1.098097
C77 H81 1.101248
C77 C80 1.535582
C78 H84 1.097377
C78 H85 1.095770
C78 C83 1.535288
C80 H88 1.096737
C80 C86 1.535812
C80 H87 1.096659
C83 H89 1.098804
C83 H90 1.097170
C83 C86 1.540429
C86 H92 1.096250
C86 H91 1.096569

Solvation input

CPCM Dielectric -0.01679822178773Eh

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 -6002.34529451318849 Eh
Nuclear Repulsion 10843.92250879782114 Eh
Electronic Energy -16847.83291227023437 Eh
One Electron Energy -29896.45952204340574 Eh
Two Electron Energy 13048.62660977316955 Eh
Potential Energy -11992.97248194850181 Eh
Kinetic Energy 5990.62718743531241 Eh
Virial Ratio 2.00195607349802

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -5.043438156 8.045835439 3.002397284
y -30.813758044 29.242516481 -1.571241563
z 8.161239272 -8.307424477 -0.146185205
μ [Debye] 8.621365019

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6002.34529451 Eh
Final Single Point Energy -6002.34529451 Eh
CPCM Dielectric -0.01679822 Eh
Nuclear Repulsion 10843.9225088 Eh

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