GENERAL INFO

Title: 13a_MeCN_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292204
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C8H7FO2
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 1.417211
C1 H12 1.092276
C1 H13 1.092179
C1 H14 1.086543
O2 C3 1.332636
C3 C4 1.400468
C3 C11 1.397903
C4 C5 1.375553
C4 H15 1.082279
C5 C6 1.399649
C5 H16 1.080972
C6 C7 1.457676
C6 C10 1.394048
C7 F8 1.346467
C7 O9 1.188521
C10 C11 1.381656
C10 H17 1.082031
C11 H18 1.081060

Solvation input

CPCM Dielectric -0.01492850Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
C 2.0400
O 1.8240
F 1.7640
H 1.3200

Total SCF energy

Value Units
Total Energy -556.41143561 Eh
Nuclear Repulsion 576.36586125 Eh
Electronic Energy -1132.77729686 Eh
One Electron Energy -1904.87693998 Eh
Two Electron Energy 772.09964312 Eh
Potential Energy -1112.18644851 Eh
Kinetic Energy 555.77501290 Eh
Virial Ratio 2.00114511
DLPNO-CCSD(T) CCSD Energy -558.43288103 Eh
DLPNO-CCSD(T) CCSD(T) Energy -558.52481626
T1 diagnostic 0.012870084

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.38640 -13.79072 2.59568
y -0.15979 -0.27898 -0.43876
z -1.93027 1.67858 -0.25169
μ [Debye] 6.72181

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -556.41143561 Eh
CPCM Dielectric -0.0149285 Eh
Nuclear Repulsion 576.36586125 Eh
DLPNO-CCSD(T) CCSD Energy -558.43288103 Eh
DLPNO-CCSD(T) CCSD(T) Energy -558.52481626

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