GENERAL INFO

Title: MECP-2a-OSS_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480255
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C13H14O2
Calculation type: Single point
Method: DFT ( M062X )
Calculation type: Single point
Method: DFT ( M062X )
Calculation type: Single point
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.249122
C2 O14 1.386424
C2 C3 1.381853
C3 C7 1.508555
C3 C4 1.472226
C4 H16 1.087330
C4 C5 1.452057
C4 H17 1.139696
C5 C8 1.429283
C5 C6 1.486910
C6 H18 1.087669
C6 C7 1.538995
C6 H19 1.106057
C7 H21 1.088461
C7 H20 1.099689
C8 C9 1.409153
C8 C13 1.406892
C9 C10 1.378891
C9 H22 1.082065
C10 H23 1.081741
C10 C11 1.394696
C11 H24 1.082722
C11 C12 1.390871
C12 C13 1.382496
C12 H25 1.081738
C13 H26 1.081583
O14 C15 1.416877
C15 H27 1.090505
C15 H29 1.091110
C15 H28 1.087935

Solvation input

CPCM Dielectric -0.04461565549921Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -654.20185463422331 Eh
Nuclear Repulsion 917.09675683757894 Eh
Electronic Energy -1571.25399120827592 Eh
One Electron Energy -2706.35397544377247 Eh
Two Electron Energy 1135.09998423549655 Eh
Potential Energy -1305.65127766994010 Eh
Kinetic Energy 651.44942303571690 Eh
Virial Ratio 2.00422508870402

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -1.643011506 6.418323643 4.775312137
y -2.371480323 0.044740675 -2.326739648
z 2.341619959 -0.085762274 2.255857685
μ [Debye] 14.669107430

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -654.20185463 Eh
Dispersion correction -0.00127133 Eh
Final Single Point Energy -654.20312596 Eh
CPCM Dielectric -0.04461566 Eh
Nuclear Repulsion 917.09675684 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.249122
C2 O14 1.386424
C2 C3 1.381853
C3 C7 1.508555
C3 C4 1.472226
C4 H16 1.087330
C4 C5 1.452057
C4 H17 1.139696
C5 C8 1.429283
C5 C6 1.486910
C6 H18 1.087669
C6 C7 1.538995
C6 H19 1.106057
C7 H21 1.088461
C7 H20 1.099689
C8 C9 1.409153
C8 C13 1.406892
C9 C10 1.378891
C9 H22 1.082065
C10