GENERAL INFO

Title: NicotinicAcid_MeOH_1a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216779
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C7H10NO3
Calculation type: Single point
Method: DLPNO-CCSD(T) TightPNO

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
O1 C9 1.332479
O1 H14 0.965226
O2 C9 1.193542
N3 C8 1.339122
N3 C6 1.336103
N3 H15 1.045145
C4 C9 1.501141
C4 C5 1.390370
C4 C6 1.377885
C5 C7 1.386966
C5 H10 1.083237
C6 H11 1.080679
C7 C8 1.375222
C7 H12 1.080141
C8 H13 1.080973
C16 O20 1.433037
C16 H19 1.089501
C16 H18 1.089424
C16 H17 1.087399
O20 H21 0.957186

Total SCF energy

Value Units
Total Energy -549.97490821 Eh
Nuclear Repulsion 588.14491665 Eh
Electronic Energy -1138.11982486 Eh
One Electron Energy -1904.03508834 Eh
Two Electron Energy 765.91526348 Eh
Potential Energy -1099.40496829 Eh
Kinetic Energy 549.43006009 Eh
Virial Ratio 2.00099166
DLPNO-CCSD(T) CCSD Energy -552.01755617 Eh
DLPNO-CCSD(T) CCSD(T) Energy -552.10725588
T1 diagnostic 0.013901237

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -15.33364 12.75756 -2.57607
y 0.19098 -0.64051 -0.44953
z 0.91328 -1.20091 -0.28763
μ [Debye] 6.68689

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -549.97490821 Eh
Final Single Point Energy -552.10725588
Nuclear Repulsion 588.14491665 Eh
DLPNO-CCSD(T) CCSD Energy -552.01755617 Eh
DLPNO-CCSD(T) CCSD(T) Energy -552.10725588

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