GENERAL INFO

Title: /CASSCF_NEVPT2/LS/STAGGERED Cr(1,2,3,4,5,6,7-Me_ind)2_STAG_ls
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197880
Program: Orca 4.0.0.2 - RELEASE
Author: Navarro, Laia
Formula: C32H42Cr
Calculation type: Single point
Method: ROHF casscf

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
Cr1 C19 2.217386
Cr1 C5 2.216511
Cr1 C14 2.197618
Cr1 C10 2.197235
Cr1 C11 2.147408
Cr1 C4 2.146750
Cr1 C2 2.126249
Cr1 C13 2.126130
Cr1 C12 2.115459
Cr1 C3 2.115319
C2 C64 1.501130
C2 C10 1.447667
C2 C3 1.439114
C3 C36 1.496707
C3 C4 1.436244
C4 C60 1.500530
C4 C5 1.439206
C5 C10 1.446142
C5 C6 1.428401
C6 C28 1.508512
C6 C7 1.381448
C7 C52 1.509643
C7 C8 1.436326
C8 C56 1.508732
C8 C9 1.382490
C9 C32 1.507699
C9 C10 1.429115
C11 C72 1.500791
C11 C19 1.439205
C11 C12 1.436255
C12 C40 1.496689
C12 C13 1.439129
C13 C68 1.501178
C13 C14 1.447558
C14 C19 1.446163
C14 C15 1.429113
C15 C20 1.507681
C15 C16 1.382466
C16 C44 1.508700
C16 C17 1.436363
C17 C48 1.509674
C17 C18 1.381466
C18 C24 1.508509
C18 C19 1.428419
C20 H22 1.095261
C20 H21 1.089303
C20 H23 1.088425
C24 H25 1.095230
C24 H27 1.089372
C24 H26 1.089271
C28 H29 1.095250
C28 H31 1.089387
C28 H30 1.089304
C32 H34 1.095317
C32 H33 1.089222
C32 H35 1.088470
C36 H39 1.096523
C36 H37 1.091374
C36 H38 1.090489
C40 H43 1.096531
C40 H41 1.091350
C40 H42 1.090526
C44 H46 1.095407
C44 H47 1.094295
C44 H45 1.086870
C48 H49 1.096007
C48 H50 1.093191
C48 H51 1.087653
C52 H55 1.096012
C52 H53 1.093186
C52 H54 1.087651
C56 H57 1.095407
C56 H58 1.094303
C56 H59 1.086881
C60 H61 1.096391
C60 H63 1.091605
C60 H62 1.089053
C64 H66 1.096327
C64 H67 1.091096
C64 H65 1.089403
C68 H70 1.096329
C68 H71 1.091140
C68 H69 1.089424
C72 H73 1.096405
C72 H75 1.091670
C72 H74 1.089155

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.02232 -0.02109 0.00123
y 1.27798 -1.30846 -0.03048
z -0.00847 0.01236 0.00388
μ [Debye] 0.07816

Wave function specification
Number of closed shell electrons 254
Number of electrons in active shells 4
Number of internal orbitals 127
Number of active orbitals 5
Number of external orbitals 1512
Spin quantum number 2 1 0
Total molecular charge 0

CI expansion specifications

Block :
Multiplicity
Number of determinants
Number of root(s) required
CI roots used/Weights

Wave functions / Weights of the most important CSFs

Multiplicity :

Block: 1 , multiplicity: 5

Conf Roots
0 1 2 3 4

Block: 2 , multiplicity: 3

Conf Roots
0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44

Block: 3 , multiplicity: 1

Conf Roots
0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49

Orbital specifications / SC-NEVPT2
Frozen orbitals 37
Inactive orbitals 127
Active orbitals 5
External orbitals 1512
Deleted orbitals 0
Total number of orbitals 1644

Final results CASSCF / SC-NEVPT2

Root Multiplicity CASSCF (au) ∆E (eV) ∆E (cm-1) NEVPT2 (au) ∆E (eV) ∆E (cm-1)

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