GENERAL INFO

Title: 8_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292088
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C10H18N3
Calculation type: Single point
Method: DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.455455
C1 H16 1.090094
C1 H14 1.089886
C1 H15 1.086061
N2 C3 1.454157
N2 C4 1.329951
C3 H19 1.090068
C3 H17 1.089622
C3 H18 1.086143
C4 N8 1.355905
C4 N5 1.329429
N5 C6 1.455555
N5 C7 1.454329
C6 H20 1.090036
C6 H21 1.089900
C6 H22 1.086047
C7 H23 1.090084
C7 H24 1.089637
C7 H25 1.086301
N8 C13 1.409467
N8 C9 1.409174
C9 C10 1.326451
C9 H26 1.080057
C10 C11 1.495350
C10 H27 1.081713
C11 C12 1.495481
C11 H28 1.095516
C11 H29 1.095497
C12 C13 1.326573
C12 H30 1.081702
C13 H31 1.079908

Solvation input

CPCM Dielectric -0.06918055Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -552.52785539 Eh
Nuclear Repulsion 864.95880719 Eh
Electronic Energy -1417.48666258 Eh
One Electron Energy -2449.36401894 Eh
Two Electron Energy 1031.87735636 Eh
Potential Energy -1104.42763841 Eh
Kinetic Energy 551.89978302 Eh
Virial Ratio 2.00113802
DLPNO-CCSD(T) CCSD Energy -554.91126558 Eh
DLPNO-CCSD(T) CCSD(T) Energy -555.01592113
T1 diagnostic 0.011357788

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.28868 4.66130 -1.62739
y 1.79132 -1.32047 0.47085
z 1.47851 -1.09642 0.38209
μ [Debye] 4.41431

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -552.52785539 Eh
Final Single Point Energy -555.01592113
CPCM Dielectric -0.06918055 Eh
Nuclear Repulsion 864.95880719 Eh
DLPNO-CCSD(T) CCSD Energy -554.91126558 Eh
DLPNO-CCSD(T) CCSD(T) Energy -555.01592113

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