GENERAL INFO

Title: MECP-2av-OSS_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480257
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C15H14N2O
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 1.259853
C2 C3 1.367539
C2 N14 1.460863
C3 C4 1.506883
C3 C13 1.500389
C4 H19 1.088872
C4 C5 1.534705
C4 H20 1.096781
C5 H22 1.103112
C5 H21 1.088931
C5 C6 1.479658
C6 C7 1.415666
C6 C13 1.480823
C7 C8 1.413401
C7 C12 1.412389
C8 H23 1.082123
C8 C9 1.377441
C9 C10 1.395028
C9 H24 1.081559
C10 C11 1.393617
C10 H25 1.082931
C11 H26 1.081535
C11 C12 1.378912
C12 H27 1.081674
C13 H28 1.095040
C13 H29 1.103712
N14 C15 1.351754
N14 N18 1.342895
C15 H30 1.075572
C15 C16 1.375504
C16 H31 1.076422
C16 C17 1.406970
C17 H32 1.079425
C17 N18 1.325122

Solvation input

CPCM Dielectric -0.05907509441160Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -764.69172994249084 Eh
Nuclear Repulsion 1195.48523672262718 Eh
Electronic Energy -1960.11789734744821 Eh
One Electron Energy -3408.51158178663081 Eh
Two Electron Energy 1448.39368443918261 Eh
Potential Energy -1526.15372590711240 Eh
Kinetic Energy 761.46199596462145 Eh
Virial Ratio 2.00424149070470

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -9.271074443 1.837365245 -7.433709198
y -0.564618180 -0.769520657 -1.334138838
z -0.889514988 -1.612808589 -2.502323577
μ [Debye] 20.223127322

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -764.69172994 Eh
Dispersion correction -0.00162669 Eh
Final Single Point Energy -764.69335663 Eh
CPCM Dielectric -0.05907509 Eh
Nuclear Repulsion 1195.48523672 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 1.259853
C2 C3 1.367539
C2 N14 1.460863
C3 C4 1.506883
C3 C13 1.500389
C4 H19 1.088872
C4 C5 1.534705
C4 H20 1.096781
C5 H22 1.103112
C5 H21 1.088931
C5 C6 1.479658
C6 C7 1.415666
C6 C13 1.480823
C7 C8 1.413401
C7 C12 1.412389
C8 H23 1.082123
C8 C9 1.377441
C9 C10 1.395028
C9 H24 1.081559
C10 C11 1.393617
C10 H25 1.082931
C11 H26 1.081535
C11 C12 1.378912
C12 H27 1.081674
C13 H28 1.095040
C13 H29 1.103712
N14 C15 1.351754
N14 N18 1.342895
C15 H30 1.075572