GENERAL INFO

Title: /ORCA_DLPNO/Acetonitrile TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28187
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 1.289171
C1 O2 1.208785
O3 O4 1.664434
O4 C5 1.412945
C5 C6 1.533495
C5 C7 1.531308
C5 C8 1.530359
C6 H10 1.094075
C6 H11 1.093307
C6 H9 1.093295
C7 H14 1.094395
C7 H12 1.093935
C7 H13 1.092413
C8 H16 1.094450
C8 H17 1.093630
C8 H15 1.092714
H18 N19 1.164807
N19 C20 1.335002
N19 C24 1.334790
C20 C21 1.381317
C20 H25 1.083197
C21 C22 1.390491
C21 H26 1.081793
C22 C23 1.390538
C22 H27 1.083487
C23 C24 1.381397
C23 H28 1.081777
C24 H29 1.083428

Solvation input

CPCM Dielectric -0.03936445Eh

Parameters:
Epsilon 35.6880
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.1680
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.54250331 Eh
Nuclear Repulsion 859.73262535 Eh
Electronic Energy -1526.27512866 Eh
One Electron Energy -2616.91799285 Eh
Two Electron Energy 1090.64286418 Eh
Potential Energy -1332.31677915 Eh
Kinetic Energy 665.77427584 Eh
Virial Ratio 2.00115389
DLPNO-CCSD(T) CCSD Energy -669.14444225 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.26537028
T1 diagnostic 0.016419951

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.99652 17.07369 5.07718
y 7.66581 -5.33807 2.32774
z 3.33534 -2.84672 0.48863
μ [Debye] 14.25105

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.54250331 Eh
Final Single Point Energy -669.26537028
CPCM Dielectric -0.03936445 Eh
Nuclear Repulsion 859.73262535 Eh
DLPNO-CCSD(T) CCSD Energy -669.14444225 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.26537028

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