GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342869
Program: Orca 5.0.4 - RELEASE
Author: Kiriakidi, Sofia
Formula: C11H13NO
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 C2 1.377949
C1 C4 1.407393
C1 H8 1.098638
C2 C3 1.408677
C2 H9 1.096517
C3 C5 1.372768
C3 H10 1.098998
C4 H11 1.095102
C4 C6 1.399689
C5 H12 1.099474
C5 C7 1.446651
C6 C7 1.494515
C6 N26 1.355576
C7 O13 1.233659
C14 N26 1.461661
C14 C16 1.519493
C14 H18 1.106453
C14 H17 1.111920
C15 N26 1.472480
C15 C19 1.520837
C15 H20 1.105410
C15 H21 1.102046
C16 H23 1.103058
C16 H22 1.107190
C16 C19 1.519638
C19 H25 1.107665
C19 H24 1.103434

Solvation input

CPCM Dielectric -0.01747477Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
C 2.0400
H 1.3200
O 1.8240
N 1.8600

Total SCF energy

Value Units
Total Energy -553.58786938 Eh
Nuclear Repulsion 771.97044215 Eh
Electronic Energy -1325.55831153 Eh
One Electron Energy -2283.87058524 Eh
Two Electron Energy 958.31227371 Eh
Potential Energy -1106.31968068 Eh
Kinetic Energy 552.73181130 Eh
Virial Ratio 2.00154878
DLPNO-CCSD(T) CCSD Energy -555.8539787 Eh
DLPNO-CCSD(T) CCSD(T) Energy -555.9608603
T1 diagnostic 0.012959314

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.74247 8.29106 -0.45141
y -4.56605 2.58756 -1.97850
z 2.16954 -1.40184 0.76770
μ [Debye] 5.51493

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -553.58786938 Eh
Final Single Point Energy -555.9608603
CPCM Dielectric -0.01747477 Eh
Nuclear Repulsion 771.97044215 Eh
DLPNO-CCSD(T) CCSD Energy -555.8539787 Eh
DLPNO-CCSD(T) CCSD(T) Energy -555.9608603

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