GENERAL INFO

Title: DMAP_MeCN_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292035
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C7H10N2
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 N2 1.445292
C1 H11 1.093435
C1 H10 1.092602
C1 H12 1.086054
N2 C3 1.445179
N2 C4 1.352369
C3 H15 1.093285
C3 H13 1.092883
C3 H14 1.086026
C4 C9 1.409971
C4 C5 1.409839
C5 C6 1.379938
C5 H16 1.080409
C6 N7 1.331021
C6 H17 1.085524
N7 C8 1.331115
C8 C9 1.380087
C8 H18 1.085581
C9 H19 1.080558

Solvation input

CPCM Dielectric -0.01563676Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -379.92421419 Eh
Nuclear Repulsion 434.44465636 Eh
Electronic Energy -814.36887055 Eh
One Electron Energy -1375.26226646 Eh
Two Electron Energy 560.89339591 Eh
Potential Energy -759.42078889 Eh
Kinetic Energy 379.49657470 Eh
Virial Ratio 2.00112686
DLPNO-CCSD(T) CCSD Energy -381.52799634 Eh
DLPNO-CCSD(T) CCSD(T) Energy -381.60387951
T1 diagnostic 0.011925293

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.68395 7.17085 -2.51310
y 1.07490 -0.79205 0.28286
z -0.20870 0.14952 -0.05918
μ [Debye] 6.42989

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -379.92421419 Eh
Final Single Point Energy -381.60387951
CPCM Dielectric -0.01563676 Eh
Nuclear Repulsion 434.44465636 Eh
DLPNO-CCSD(T) CCSD Energy -381.52799634 Eh
DLPNO-CCSD(T) CCSD(T) Energy -381.60387951

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