GENERAL INFO

Title: /ORCA_DLPNO/Tetrahydrofuran Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28116
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 1.352998
C1 O2 1.191244
C1 H18 1.102377
O3 O4 1.422100
O4 C5 1.453879
C5 C7 1.524134
C5 C8 1.523634
C5 C6 1.523459
C6 H9 1.092626
C6 H11 1.092567
C6 H10 1.092306
C7 H14 1.093101
C7 H12 1.092748
C7 H13 1.092003
C8 H17 1.093220
C8 H16 1.092987
C8 H15 1.091585
N19 C24 1.334670
N19 C20 1.334354
C20 C21 1.389044
C20 H25 1.086089
C21 C22 1.388415
C21 H26 1.083403
C22 C23 1.388569
C22 H27 1.084257
C23 C24 1.388680
C23 H28 1.083371
C24 H29 1.086370

Solvation input

CPCM Dielectric -0.01504968Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.62601357 Eh
Nuclear Repulsion 875.04293066 Eh
Electronic Energy -1541.66894423 Eh
One Electron Energy -2646.70850159 Eh
Two Electron Energy 1105.03955736 Eh
Potential Energy -1332.49170338 Eh
Kinetic Energy 665.86568981 Eh
Virial Ratio 2.00114186
DLPNO-CCSD(T) CCSD Energy -669.19465334 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.3061612
T1 diagnostic 0.012298908

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.10442 -9.46354 -1.35912
y -10.72708 8.75262 -1.97446
z 4.70337 -4.12276 0.58061
μ [Debye] 6.26892

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.62601357 Eh
Final Single Point Energy -669.3061612
CPCM Dielectric -0.01504968 Eh
Nuclear Repulsion 875.04293066 Eh
DLPNO-CCSD(T) CCSD Energy -669.19465334 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.3061612

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