GENERAL INFO

Title: /ORCA_DLPNO/CarbonTetraChloride Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28176
Program: Orca 4.0.1.2 - RELEASE
Author: Garay Ruiz, Diego
Formula: C10H15NO3
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 O3 1.355897
C1 O2 1.189657
C1 H18 1.102612
O3 O4 1.421856
O4 C5 1.449698
C5 C7 1.524753
C5 C8 1.524295
C5 C6 1.524109
C6 H9 1.092450
C6 H10 1.092376
C6 H11 1.092194
C7 H14 1.093191
C7 H12 1.092558
C7 H13 1.091893
C8 H16 1.093129
C8 H17 1.093004
C8 H15 1.091350
N19 C24 1.333574
N19 C20 1.332971
C20 C21 1.389043
C20 H25 1.086044
C21 C22 1.388021
C21 H26 1.083301
C22 C23 1.388146
C22 H27 1.084226
C23 C24 1.388758
C23 H28 1.083316
C24 H29 1.086476

Solvation input

CPCM Dielectric -0.00858091Eh

Parameters:
Epsilon 2.2280
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.62342471 Eh
Nuclear Repulsion 875.84917356 Eh
Electronic Energy -1542.47259827 Eh
One Electron Energy -2648.20038271 Eh
Two Electron Energy 1105.72778445 Eh
Potential Energy -1332.50178134 Eh
Kinetic Energy 665.87835663 Eh
Virial Ratio 2.00111893
DLPNO-CCSD(T) CCSD Energy -669.19012568 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30168782
T1 diagnostic 0.012272438

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.24149 -9.50157 -1.26008
y -10.54583 8.79337 -1.75246
z 4.79320 -4.25890 0.53429
μ [Debye] 5.65194

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.62342471 Eh
Final Single Point Energy -669.30168782
CPCM Dielectric -0.00858091 Eh
Nuclear Repulsion 875.84917356 Eh
DLPNO-CCSD(T) CCSD Energy -669.19012568 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30168782

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