GENERAL INFO

Title: /ORCA_DLPNO/Gas Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28146
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 1.360440
C1 O2 1.187583
C1 H18 1.101218
O3 O4 1.420331
O4 C5 1.446222
C5 C7 1.525877
C5 C8 1.525365
C5 C6 1.524860
C6 H10 1.092227
C6 H9 1.091950
C6 H11 1.091608
C7 H14 1.093056
C7 H12 1.092414
C7 H13 1.091815
C8 H16 1.092957
C8 H17 1.092503
C8 H15 1.090862
N19 C24 1.333786
N19 C20 1.332314
C20 C21 1.389114
C20 H25 1.086178
C21 C22 1.387925
C21 H26 1.083184
C22 C23 1.387797
C22 H27 1.084087
C23 C24 1.389183
C23 H28 1.083165
C24 H29 1.086123

Total SCF energy

Value Units
Total Energy -666.60781290 Eh
Nuclear Repulsion 881.12223193 Eh
Electronic Energy -1547.73004483 Eh
One Electron Energy -2658.58291205 Eh
Two Electron Energy 1110.85286722 Eh
Potential Energy -1332.49153435 Eh
Kinetic Energy 665.88372145 Eh
Virial Ratio 2.00108741
DLPNO-CCSD(T) CCSD Energy -669.18339176 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.29511254
T1 diagnostic 0.012242624

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.56285 -8.72405 -1.16120
y -10.45989 9.03009 -1.42980
z 5.26344 -4.78272 0.48072
μ [Debye] 4.83865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.6078129 Eh
Final Single Point Energy -669.29511254
Nuclear Repulsion 881.12223193 Eh
DLPNO-CCSD(T) CCSD Energy -669.18339176 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.29511254

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