GENERAL INFO

Title: /DFT/6PPD_N2 6PPD_N2_C007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504880
Program: Orca 6.0.0 - RELEASE
Author: Hail, Mylena
Formula: C18H25N2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 H44 1.005522
N1 C4 1.460223
N1 C9 1.350997
N2 H45 1.019978
N2 C12 1.477058
N2 H38 1.020020
N2 C15 1.482084
C3 H21 1.095139
C3 H22 1.094508
C3 C4 1.530985
C3 C5 1.530561
C4 C6 1.524008
C4 H23 1.090735
C5 H24 1.096305
C5 C7 1.526265
C5 C8 1.527404
C6 H25 1.092922
C6 H26 1.089137
C6 H27 1.089588
C7 H28 1.091034
C7 H30 1.092647
C7 H29 1.090885
C8 H32 1.092012
C8 H31 1.092370
C8 H33 1.090777
C9 C11 1.414329
C9 C10 1.406690
C10 H34 1.078727
C10 C13 1.380460
C11 C14 1.371916
C11 H35 1.082716
C12 C14 1.387059
C12 C13 1.379818
C13 H36 1.085091
C14 H37 1.083610
C15 C16 1.381644
C15 C17 1.379570
C16 C18 1.384374
C16 H39 1.082701
C17 C19 1.387837
C17 H40 1.084326
C18 C20 1.388997
C18 H41 1.081478
C19 H42 1.081385
C19 C20 1.385279
C20 H43 1.081673

Total SCF energy

Value Units
Total Energy -810.31707570750177 Eh
Nuclear Repulsion 1496.57412383526639 Eh
Electronic Energy -2306.89120181410544 Eh
One Electron Energy -4047.69934386712021 Eh
Two Electron Energy 1740.80814205301476 Eh
Potential Energy -1616.81460036878480 Eh
Kinetic Energy 806.49752466128291 Eh
Virial Ratio 2.00473597367558

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -23.911412196 26.414880441 2.503468245
y 8.109022845 -8.686329354 -0.577306510
z 10.336196851 -12.122629695 -1.786432845
μ [Debye] 7.953829120

Quadrupole moment

NUC ELEC TOTAL
xx 4324.333437115 -4378.130094669 -53.796657555
yy 2691.418731352 -2758.650960172 -67.232228820
zz 1338.999893000 -1408.533372446 -69.533479446
xy -2185.244442997 2168.357178353 -16.887264645
xz -1841.162381266 1825.067930681 -16.094450584
yz 1173.174005416 -1164.023052637 9.150952779
1/3 trace -63.520789
Anisotropy 45.832106

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.31707571 Eh
Dispersion correction -0.02005253 Eh
Final Single Point Energy -810.33980719 Eh
Nuclear Repulsion 1496.57412384 Eh
Zero point vibrational energy 0.40237467 Eh
Total enthalpy -809.91667489 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03049232 Eh
Rotational entropy 0.01641646 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06718365 Eh
Final Gibbs free energy -809.98385854 Eh

Report data Creative Commons License
This HTML file Creative Commons License