GENERAL INFO

Title: /ORCA_DLPNO/Dichloromethane TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28160
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 1.280070
C1 O2 1.207410
O4 C5 1.409541
C5 C6 1.534438
C5 C7 1.531943
C5 C8 1.530984
C6 H10 1.094269
C6 H9 1.093207
C6 H11 1.093127
C7 H14 1.094576
C7 H12 1.093829
C7 H13 1.092547
C8 H16 1.094587
C8 H17 1.093715
C8 H15 1.092704
H18 N19 1.176864
N19 C20 1.334485
N19 C24 1.334201
C20 C21 1.381595
C20 H25 1.083289
C21 C22 1.390373
C21 H26 1.081836
C22 C23 1.390498
C22 H27 1.083530
C23 C24 1.381615
C23 H28 1.081812
C24 H29 1.083604

Solvation input

CPCM Dielectric -0.03509496Eh

Parameters:
Epsilon 8.9300
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.1140
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.53736187 Eh
Nuclear Repulsion 859.48628004 Eh
Electronic Energy -1526.02364191 Eh
One Electron Energy -2616.33140309 Eh
Two Electron Energy 1090.30776118 Eh
Potential Energy -1332.31658985 Eh
Kinetic Energy 665.77922798 Eh
Virial Ratio 2.00113872
DLPNO-CCSD(T) CCSD Energy -669.14107238 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.26307942
T1 diagnostic 0.016712428

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.09065 17.11647 5.02583
y 7.62520 -5.40534 2.21986
z 3.40151 -2.89485 0.50667
μ [Debye] 14.02452

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.53736187 Eh
Final Single Point Energy -669.26307942
CPCM Dielectric -0.03509496 Eh
Nuclear Repulsion 859.48628004 Eh
DLPNO-CCSD(T) CCSD Energy -669.14107238 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.26307942

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