GENERAL INFO

Title: E025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200327
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C6H10O2
Calculation type: Single point
Method: DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.518775
C1 C4 1.518461
C1 H8 1.104756
C1 H13 1.101085
C2 C3 1.512101
C2 H9 1.103424
C2 H14 1.101076
C3 O5 1.435751
C3 H10 1.103751
C3 H15 1.097346
C4 C6 1.529774
C4 H11 1.103845
C4 H16 1.100173
O5 C7 1.347847
C6 C7 1.505877
C6 H17 1.103426
C6 H12 1.096682
C7 O18 1.207766

Solvation input

CPCM Dielectric -0.01203271Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000

Total SCF energy

Value Units
Total Energy -385.13000822 Eh
Nuclear Repulsion 397.34067880 Eh
Electronic Energy -782.47068701 Eh
One Electron Energy -1310.06111078 Eh
Two Electron Energy 527.59042376 Eh
Potential Energy -769.03465072 Eh
Kinetic Energy 383.90464250 Eh
Virial Ratio 2.00319185

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.94583 -7.72702 2.21881
y 2.79852 -2.50984 0.28868
z 1.64932 -0.85686 0.79246
μ [Debye] 6.03347

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -385.13000822 Eh
Final Single Point Energy -385.13000822
CPCM Dielectric -0.01203271 Eh
Nuclear Repulsion 397.3406788 Eh

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