GENERAL INFO

Title: /ORCA_DLPNO/NitroMethane Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28131
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 1.351290
C1 O2 1.192286
C1 H18 1.102020
O3 O4 1.422255
O4 C5 1.455643
C5 C7 1.523538
C5 C6 1.523169
C5 C8 1.523157
C6 H11 1.092736
C6 H9 1.092699
C6 H10 1.092166
C7 H14 1.092994
C7 H12 1.092870
C7 H13 1.092021
C8 H17 1.093290
C8 H16 1.092827
C8 H15 1.091833
N19 C24 1.335340
N19 C20 1.335059
C20 C21 1.389015
C20 H25 1.086041
C21 C22 1.388695
C21 H26 1.083375
C22 C23 1.388842
C22 H27 1.084185
C23 C24 1.388750
C23 H28 1.083312
C24 H29 1.086344

Solvation input

CPCM Dielectric -0.01869698Eh

Parameters:
Epsilon 36.5620
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.1860
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.62478447 Eh
Nuclear Repulsion 875.23050983 Eh
Electronic Energy -1541.85529431 Eh
One Electron Energy -2647.13317606 Eh
Two Electron Energy 1105.27788176 Eh
Potential Energy -1332.48795311 Eh
Kinetic Energy 665.86316864 Eh
Virial Ratio 2.00114380
DLPNO-CCSD(T) CCSD Energy -669.19700326 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30847661
T1 diagnostic 0.012309200

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.09037 -9.49756 -1.40719
y -10.78160 8.70284 -2.07877
z 4.60944 -4.01228 0.59715
μ [Debye] 6.55865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.62478447 Eh
Final Single Point Energy -669.30847661
CPCM Dielectric -0.01869698 Eh
Nuclear Repulsion 875.23050983 Eh
DLPNO-CCSD(T) CCSD Energy -669.19700326 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30847661

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