GENERAL INFO

Title: /ORCA_DLPNO/FormicAcid TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28148
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 1.314177
C1 O2 1.218256
O3 O4 1.598782
O4 C5 1.428699
C5 C6 1.529992
C5 C7 1.527295
C5 C8 1.526872
C6 H10 1.093500
C6 H11 1.093350
C6 H9 1.093269
C7 H12 1.093828
C7 H14 1.093661
C7 H13 1.092879
C8 H17 1.093983
C8 H16 1.093683
C8 H15 1.093017
H18 N19 1.102791
N19 C20 1.336608
N19 C24 1.336258
C20 C21 1.379326
C20 H25 1.082316
C21 C22 1.390393
C21 H26 1.081721
C22 C23 1.390409
C22 H27 1.083410
C23 C24 1.379060
C23 H28 1.081631
C24 H29 1.083290

Solvation input

CPCM Dielectric -0.06701799Eh

Parameters:
Epsilon 51.1000
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 1.5200
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.54937928 Eh
Nuclear Repulsion 864.05107819 Eh
Electronic Energy -1530.60045747 Eh
One Electron Energy -2625.82772756 Eh
Two Electron Energy 1095.22727009 Eh
Potential Energy -1332.34269095 Eh
Kinetic Energy 665.79331166 Eh
Virial Ratio 2.00113559
DLPNO-CCSD(T) CCSD Energy -669.15908003 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.27684714
T1 diagnostic 0.015527716

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.93414 16.38551 5.45136
y 8.55677 -5.54235 3.01442
z 3.61671 -3.04590 0.57081
μ [Debye] 15.89994

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.54937928 Eh
Final Single Point Energy -669.27684714
CPCM Dielectric -0.06701799 Eh
Nuclear Repulsion 864.05107819 Eh
DLPNO-CCSD(T) CCSD Energy -669.15908003 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.27684714

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