GENERAL INFO

Title: /ORCA_DLPNO/Methanol Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28137
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 1.346009
C1 O2 1.196053
C1 H18 1.095302
O3 O4 1.422990
O4 C5 1.462331
C5 C6 1.522762
C5 C7 1.521883
C5 C8 1.521249
C6 H11 1.092956
C6 H9 1.092542
C6 H10 1.092241
C7 H12 1.093108
C7 H14 1.092905
C7 H13 1.091656
C8 H16 1.092947
C8 H15 1.092272
C8 H17 1.090779
N19 C20 1.335918
N19 C24 1.335760
C20 C21 1.389066
C20 H25 1.086224
C21 C22 1.388783
C21 H26 1.083475
C22 C23 1.388612
C22 H27 1.084311
C23 C24 1.388970
C23 H28 1.083474
C24 H29 1.086337

Solvation input

CPCM Dielectric -0.02895539Eh

Parameters:
Epsilon 32.6130
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 1.5200
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.62390719 Eh
Nuclear Repulsion 931.79290414 Eh
Electronic Energy -1598.41681133 Eh
One Electron Energy -2760.45205400 Eh
Two Electron Energy 1162.03524267 Eh
Potential Energy -1332.50451392 Eh
Kinetic Energy 665.88060673 Eh
Virial Ratio 2.00111627
DLPNO-CCSD(T) CCSD Energy -669.204365 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.31591769
T1 diagnostic 0.012297269

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.00376 -4.96488 -0.96111
y -12.63101 10.36926 -2.26175
z 2.57931 -2.66623 -0.08693
μ [Debye] 6.25034

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.62390719 Eh
Final Single Point Energy -669.31591769
CPCM Dielectric -0.02895539 Eh
Nuclear Repulsion 931.79290414 Eh
DLPNO-CCSD(T) CCSD Energy -669.204365 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.31591769

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