GENERAL INFO

Title: /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494287
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 Fe19 2.052558
C1 H6 1.082028
C1 C5 1.426505
C1 C2 1.426257
C2 H7 1.081818
C2 Fe19 2.036782
C2 C3 1.438505
C3 P20 1.829399
C3 Fe19 2.048276
C3 C4 1.434965
C4 Fe19 2.056752
C4 C5 1.425651
C4 H8 1.081634
C5 Fe19 2.057419
C5 H9 1.082098
C10 Fe19 2.056570
C10 C12 1.426506
C10 H13 1.082186
C10 C11 1.426555
C11 Fe19 2.061458
C11 H15 1.081716
C11 C14 1.424484
C12 Fe19 2.041181
C12 H17 1.081051
C12 C16 1.436707
C14 Fe19 2.042279
C14 C16 1.439501
C14 H18 1.082396
C16 Fe19 2.036202
C16 P21 1.818416
P20 C33 1.839828
P20 C22 1.844292
P20 Ni66 2.174804
P21 C55 1.839122
P21 C44 1.837568
P21 Ni66 2.162460
C22 C24 1.398329
C22 C23 1.396852
C23 H26 1.086620
C23 C25 1.391585
C24 H28 1.087270
C24 C27 1.390908
C25 C29 1.392571
C25 H30 1.086418
C27 C29 1.391924
C27 H31 1.085928
C29 H32 1.086318
C33 C35 1.398221
C33 C34 1.400551
C34 H37 1.088721
C34 C36 1.390642
C35 C38 1.392202
C35 H39 1.086284
C36 H41 1.086377
C36 C40 1.392773
C38 H42 1.086529
C38 C40 1.391748
C40 H43 1.086471
C44 C45 1.399962
C44 C46 1.397621
C45 H48 1.087192
C45 C47 1.390207
C46 H50 1.086706
C46 C49 1.391381
C47 H52 1.086511
C47 C51 1.392878
C49 H53 1.086290
C49 C51 1.392080
C51 H54 1.086118
C55 C57 1.396809
C55 C56 1.398837
C56 H59 1.087229
C56 C58 1.390325
C57 H61 1.089112
C57 C60 1.392253
C58 C62 1.393647
C58 H63 1.086395
C60 H64 1.086206
C60 C62 1.391223
C62 H65 1.086355
Ni66 C71 2.007435
Ni66 C70 1.977662
C67 C68 1.368502
C67 C70 1.417787
C67 H75 1.086013
C68 C73 1.420626
C68 H69 1.085446
C70 C71 1.445415
C70 O76 1.448092
C71 N84 1.381084
C71 H72 1.090739
C73 N84 1.313092
C73 H74 1.090933
O76 S77 1.648158
S77 O79 1.455742
S77 O78 1.457788
S77 C80 1.901206
C80 F82 1.334312
C80 F83 1.335523
C80 F81 1.334968

Solvation input

CPCM Dielectric -0.01824642445124Eh

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 -5976.68582983877968 Eh
Nuclear Repulsion 10393.16799099825039 Eh
Electronic Energy -16371.38302966667288 Eh
One Electron Energy -28962.42440744854321 Eh
Two Electron Energy 12591.04137778187032 Eh
Potential Energy -11941.84873420568874 Eh
Kinetic Energy 5965.16290436690906 Eh
Virial Ratio 2.00193170340133

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 21.865569898 -19.116796881 2.748773017
y 32.552042184 -31.629515972 0.922526213
z 10.342553249 -11.426793925 -1.084240677
μ [Debye] 7.868244633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.68582984 Eh
Final Single Point Energy -5976.68582984 Eh
CPCM Dielectric -0.01824642 Eh
Nuclear Repulsion 10393.167991 Eh

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