GENERAL INFO

Title: /ORCA_DLPNO/NitroMethane TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28130
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 1.288351
C1 O2 1.208556
O3 O4 1.666582
O4 C5 1.412458
C5 C6 1.533528
C5 C7 1.531322
C5 C8 1.530400
C6 H10 1.094073
C6 H11 1.093282
C6 H9 1.093269
C7 H14 1.094392
C7 H12 1.093908
C7 H13 1.092396
C8 H16 1.094433
C8 H17 1.093624
C8 H15 1.092672
H18 N19 1.166398
N19 C20 1.334930
N19 C24 1.334706
C20 C21 1.381327
C20 H25 1.083168
C21 C22 1.390466
C21 H26 1.081754
C22 C23 1.390502
C22 H27 1.083443
C23 C24 1.381393
C23 H28 1.081740
C24 H29 1.083410

Solvation input

CPCM Dielectric -0.03891793Eh

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 -666.54056714 Eh
Nuclear Repulsion 859.90493279 Eh
Electronic Energy -1526.44549993 Eh
One Electron Energy -2617.25327636 Eh
Two Electron Energy 1090.80777643 Eh
Potential Energy -1332.31783163 Eh
Kinetic Energy 665.77726449 Eh
Virial Ratio 2.00114648
DLPNO-CCSD(T) CCSD Energy -669.14415606 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.26517659
T1 diagnostic 0.016472908

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.98703 17.06190 5.07487
y 7.66091 -5.34697 2.31394
z 3.34511 -2.85997 0.48514
μ [Debye] 14.23043

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.54056714 Eh
Final Single Point Energy -669.26517659
CPCM Dielectric -0.03891793 Eh
Nuclear Repulsion 859.90493279 Eh
DLPNO-CCSD(T) CCSD Energy -669.14415606 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.26517659

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