GENERAL INFO

Title: /CASSCF_NEVPT2/LS/STAGGERED Cr(2,4,5,6,7-Me_ind)2_STAG_ls
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197881
Program: Orca 4.0.0.2 - RELEASE
Author: Navarro, Laia
Formula: C28H34Cr
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 C14 2.216128
Cr1 C5 2.216084
Cr1 C10 2.213311
Cr1 C19 2.213237
Cr1 C2 2.131662
Cr1 C11 2.131572
Cr1 C13 2.129519
Cr1 C4 2.129435
Cr1 C12 2.113146
Cr1 C3 2.113145
C2 C10 1.436148
C2 C3 1.434306
C2 H21 1.079774
C3 C40 1.496257
C3 C4 1.434113
C4 C5 1.438036
C4 H20 1.079683
C5 C10 1.435782
C5 C6 1.421277
C6 C32 1.506855
C6 C7 1.381984
C7 C56 1.507686
C7 C8 1.437994
C8 C60 1.508004
C8 C9 1.382568
C9 C36 1.503476
C9 C10 1.422580
C11 C19 1.436161
C11 C12 1.434311
C11 H23 1.079774
C12 C44 1.496259
C12 C13 1.434113
C13 C14 1.438016
C13 H22 1.079686
C14 C19 1.435783
C14 C15 1.421282
C15 C24 1.506851
C15 C16 1.381990
C16 C48 1.507703
C16 C17 1.437983
C17 C52 1.508023
C17 C18 1.382568
C18 C28 1.503477
C18 C19 1.422571
C24 H27 1.094665
C24 H25 1.093557
C24 H26 1.089510
C28 H30 1.095518
C28 H29 1.094578
C28 H31 1.088117
C32 H35 1.094621
C32 H34 1.093602
C32 H33 1.089506
C36 H37 1.095518
C36 H38 1.094578
C36 H39 1.088117
C40 H43 1.095901
C40 H42 1.091833
C40 H41 1.091758
C44 H47 1.095901
C44 H45 1.091832
C44 H46 1.091759
C48 H51 1.095307
C48 H50 1.094478
C48 H49 1.088320
C52 H54 1.095792
C52 H53 1.093580
C52 H55 1.087523
C56 H59 1.095282
C56 H57 1.094510
C56 H58 1.088315
C60 H61 1.095772
C60 H62 1.093604
C60 H63 1.087516

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00153 0.00136 -0.00017
y -0.00268 0.00211 -0.00057
z -0.00156 0.00141 -0.00016
μ [Debye] 0.00157

Wave function specification
Number of closed shell electrons 222
Number of electrons in active shells 4
Number of internal orbitals 111
Number of active orbitals 5
Number of external orbitals 1292
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 33
Inactive orbitals 111
Active orbitals 5
External orbitals 1292
Deleted orbitals 0
Total number of orbitals 1408

Final results CASSCF / SC-NEVPT2

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

Report data Creative Commons License
This HTML file Creative Commons License