GENERAL INFO

Title: butene_mecn_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305248
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C4H8
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.328885
C1 H5 1.083035
C1 H6 1.082191
C2 C3 1.497547
C2 H7 1.086543
C3 C4 1.519718
C3 H9 1.095158
C3 H8 1.095083
C4 H10 1.090809
C4 H12 1.090782
C4 H11 1.089708

Solvation input

CPCM Dielectric -0.00268982Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -156.71848794 Eh
Nuclear Repulsion 119.07434314 Eh
Electronic Energy -275.79283108 Eh
One Electron Energy -445.23820549 Eh
Two Electron Energy 169.44537440 Eh
Potential Energy -312.96228376 Eh
Kinetic Energy 156.24379582 Eh
Virial Ratio 2.00303815
MP2 Energy -157.07772336 Eh
Dispersion correction -0.004627098 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.85366 1.66163 -0.19202
y -0.40247 0.58535 0.18288
z 0.71551 -0.73758 -0.02206
μ [Debye] 0.67636

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -156.71848794 Eh
Final Single Point Energy -157.08235045
CPCM Dielectric -0.00268982 Eh
Nuclear Repulsion 119.07434314 Eh
MP2 Energy -157.07772336 Eh
Dispersion correction -0.004627098 Eh

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