GENERAL INFO

Title: 9b_MeCN_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292208
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C8H8O3
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 O2 1.415947
C1 H14 1.092593
C1 H13 1.092458
C1 H12 1.086824
O2 C3 1.337164
C3 C4 1.399346
C3 C11 1.395830
C4 C5 1.377825
C4 H15 1.082578
C5 C6 1.398468
C5 H16 1.081271
C6 C7 1.475815
C6 C10 1.391582
C7 O8 1.329498
C7 O9 1.208859
O8 H17 0.968695
C10 C11 1.384327
C10 H18 1.082048
C11 H19 1.081130

Solvation input

CPCM Dielectric -0.01824132Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
C 2.0400
O 1.8240
H 1.3200

Total SCF energy

Value Units
Total Energy -532.42093749 Eh
Nuclear Repulsion 577.66862907 Eh
Electronic Energy -1110.08956656 Eh
One Electron Energy -1872.83131232 Eh
Two Electron Energy 762.74174576 Eh
Potential Energy -1064.19045115 Eh
Kinetic Energy 531.76951366 Eh
Virial Ratio 2.00122501
DLPNO-CCSD(T) CCSD Energy -534.43589081 Eh
DLPNO-CCSD(T) CCSD(T) Energy -534.52877212
T1 diagnostic 0.012791209

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.18476 -8.02716 1.15760
y -0.11736 -0.23161 -0.34897
z -0.86332 0.43418 -0.42914
μ [Debye] 3.26102

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -532.42093749 Eh
Final Single Point Energy -534.52877212
CPCM Dielectric -0.01824132 Eh
Nuclear Repulsion 577.66862907 Eh
DLPNO-CCSD(T) CCSD Energy -534.43589081 Eh
DLPNO-CCSD(T) CCSD(T) Energy -534.52877212

Report data Creative Commons License
This HTML file Creative Commons License