GENERAL INFO

Title: 10a_MeCN_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292194
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C6H9N3
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 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.495108
C1 H12 1.091113
C1 H10 1.090068
C1 H11 1.088018
C2 C3 1.389834
C2 N9 1.327225
C3 C4 1.389617
C3 H13 1.080632
C4 C5 1.494832
C4 N6 1.327366
C5 H16 1.091054
C5 H14 1.090284
C5 H15 1.088109
N6 C7 1.335100
C7 N8 1.351587
C7 N9 1.335324
N8 H17 1.005253
N8 H18 1.005212

Solvation input

CPCM Dielectric -0.01567676Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -395.98484455 Eh
Nuclear Repulsion 435.20263630 Eh
Electronic Energy -831.18748084 Eh
One Electron Energy -1399.97437731 Eh
Two Electron Energy 568.78689646 Eh
Potential Energy -791.50943074 Eh
Kinetic Energy 395.52458619 Eh
Virial Ratio 2.00116367
DLPNO-CCSD(T) CCSD Energy -397.60892388 Eh
DLPNO-CCSD(T) CCSD(T) Energy -397.68627338
T1 diagnostic 0.013892074

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.09456 -0.98391 0.11065
y -4.87315 4.31752 -0.55563
z 0.38130 -0.05767 0.32363
μ [Debye] 1.65841

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -395.98484455 Eh
CPCM Dielectric -0.01567676 Eh
Nuclear Repulsion 435.2026363 Eh
DLPNO-CCSD(T) CCSD Energy -397.60892388 Eh
DLPNO-CCSD(T) CCSD(T) Energy -397.68627338

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