GENERAL INFO

Title: /ORCA_DLPNO/Isopropylbenzene Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28140
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 1.355641
C1 O2 1.189805
C1 H18 1.102601
O3 O4 1.421789
O4 C5 1.450220
C5 C7 1.524593
C5 C8 1.524164
C5 C6 1.523920
C6 H9 1.092454
C6 H10 1.092380
C6 H11 1.092214
C7 H14 1.093190
C7 H12 1.092559
C7 H13 1.091915
C8 H16 1.093121
C8 H17 1.093037
C8 H15 1.091325
N19 C24 1.333634
N19 C20 1.333027
C20 C21 1.388977
C20 H25 1.086043
C21 C22 1.387981
C21 H26 1.083298
C22 C23 1.388122
C22 H27 1.084223
C23 C24 1.388673
C23 H28 1.083315
C24 H29 1.086443

Solvation input

CPCM Dielectric -0.00908040Eh

Parameters:
Epsilon 2.3712
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 -666.62267220 Eh
Nuclear Repulsion 876.14989560 Eh
Electronic Energy -1542.77256780 Eh
One Electron Energy -2648.81044227 Eh
Two Electron Energy 1106.03787447 Eh
Potential Energy -1332.50167945 Eh
Kinetic Energy 665.87900725 Eh
Virial Ratio 2.00111682
DLPNO-CCSD(T) CCSD Energy -669.19048173 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30203667
T1 diagnostic 0.012274027

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.18187 -9.45306 -1.27119
y -10.57044 8.80241 -1.76803
z 4.80041 -4.26180 0.53861
μ [Debye] 5.70176

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.6226722 Eh
Final Single Point Energy -669.30203667
CPCM Dielectric -0.0090804 Eh
Nuclear Repulsion 876.1498956 Eh
DLPNO-CCSD(T) CCSD Energy -669.19048173 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30203667

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