GENERAL INFO

Title: TS-3av_OSS_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480251
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 )

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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 1.249585
C2 C8 1.379080
C2 N3 1.456692
N3 C4 1.352889
N3 N7 1.343430
C4 C5 1.373676
C4 H20 1.076137
C5 H21 1.076385
C5 C6 1.409072
C6 H32 1.079350
C6 N7 1.323636
C8 C9 1.505397
C8 C11 1.511937
C9 H22 1.094835
C9 H23 1.086394
C9 C10 1.535170
C10 H25 1.098463
C10 C12 1.447738
C10 H24 1.103037
C11 C12 1.460331
C11 C13 1.544137
C11 H27 1.090666
C12 H29 1.087456
C13 C14 1.395862
C13 C18 1.390960
C14 C15 1.387261
C14 H19 1.084466
C15 C16 1.390816
C15 H30 1.082476
C16 C17 1.389788
C16 H31 1.082590
C17 C18 1.389600
C17 H26 1.082631
C18 H28 1.083041

Solvation input

CPCM Dielectric -0.04573855106681Eh

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 -764.66360461802151 Eh
Nuclear Repulsion 1231.46394356677592 Eh
Electronic Energy -1996.08181215468835 Eh
One Electron Energy -3481.02249098479206 Eh
Two Electron Energy 1484.94067883010371 Eh
Potential Energy -1526.10904429290440 Eh
Kinetic Energy 761.44543967488289 Eh
Virial Ratio 2.00422638941079

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -7.687081185 4.038783634 -3.648297551
y -4.896222025 2.079186815 -2.817035210
z -0.960890086 1.647929953 0.687039867
μ [Debye] 11.845374889

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -764.66360462 Eh
Dispersion correction -0.0017554 Eh
Final Single Point Energy -764.66536002 Eh
CPCM Dielectric -0.04573855 Eh
Nuclear Repulsion 1231.46394357 Eh
<S^2> -0 (expected value: 0)

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 1.249585
C2 C8 1.379080
C2 N3 1.456692
N3 C4 1.352889
N3 N7 1.343430
C4 C5 1.373676
C4 H20 1.076137
C5 H21 1.076385
C5 C6 1.409072
C6 H32 1.079350
C6 N7 1.323636
C8 C9 1.505397
C8 C11 1.511937
C9 H22 1.094835
C9 H23 1.086394
C9 C10 1.535170
C10 H25 1.098463
C10 C12 1.447738
C10 H24 1.103037
C11 C12 1.460331
C11 C13 1.544137
C11 H27 1.090666
C12 H29 1.087456
C13 C14 1.395862
C13 C18 1.390960
C14 C15 1.387261