NicotinicAcid_MeOH_2b_Ehigh

Title:	NicotinicAcid_MeOH_2b_Ehigh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/216777
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C8H14NO4
Calculation type:	Single point
Method:	DLPNO-CCSD(T) TightPNO

JOB |

Atomic coordinates [Å]

27
NicotinicAcid_MeOH_2b_Ehigh
O	2.665282	2.291233	0.473404
O	4.409964	1.039430	-0.183984
N	0.084399	-0.825666	0.053443
C	2.261830	0.044526	-0.085846
C	2.713718	-1.198109	-0.514855
C	0.921502	0.203939	0.195488
C	1.820213	-2.249226	-0.652992
C	0.494121	-2.030559	-0.357998
C	3.247061	1.166522	0.055881
H	3.767343	-1.319510	-0.734411
H	0.495661	1.137888	0.533577
H	2.145109	-3.224547	-0.984394
H	-0.269204	-2.791929	-0.438154
H	3.340527	2.976663	0.547287
H	-0.945877	-0.683317	0.275770
C	-3.039103	-0.779271	1.883987
H	-2.255018	-1.119917	2.557963
H	-3.787313	-1.567043	1.789258
H	-3.501853	0.112510	2.308353
O	-2.442023	-0.490770	0.624283
H	-3.124880	-0.188297	-0.009496
C	-4.920013	1.683137	-0.894860
H	-4.226092	2.285377	-0.313116
H	-5.869310	1.620672	-0.361222
H	-5.072463	2.159004	-1.863928
O	-4.325897	0.394602	-1.047733
H	-4.907971	-0.171855	-1.552780

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C9	1.333329
O1	H14	0.965002
O2	C9	1.194165
N3	C8	1.337506
N3	C6	1.334543
N3	H15	1.063561
C4	C9	1.499881
C4	C5	1.390105
C4	C6	1.378782
C5	C7	1.386463
C5	H10	1.083083
C6	H11	1.080697
C7	C8	1.375993
C7	H12	1.080109
C8	H13	1.081099
C16	O20	1.423584
C16	H19	1.090641
C16	H18	1.090585
C16	H17	1.088610
O20	H21	0.979520
C22	O26	1.427118
C22	H24	1.090796
C22	H25	1.090313
C22	H23	1.087495
O26	H27	0.956429

Total SCF energy

	Value	Units
Total Energy	-665.08542244	Eh
Nuclear Repulsion	770.75126971	Eh
Electronic Energy	-1435.83669215	Eh
One Electron Energy	-2424.39117891	Eh
Two Electron Energy	988.55448676	Eh
Potential Energy	-1329.51856048	Eh
Kinetic Energy	664.43313804	Eh
Virial Ratio	2.00098172
DLPNO-CCSD(T) CCSD Energy	-667.5797985	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-667.68463707
T1 diagnostic	0.013100188

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.37335	22.47109	-1.90227
y	-0.78552	-0.13625	-0.92177
z	1.93106	-2.05351	-0.12245
μ [Debye]			5.38194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-665.08542244	Eh
Final Single Point Energy	-667.68463707
Nuclear Repulsion	770.75126971	Eh
DLPNO-CCSD(T) CCSD Energy	-667.5797985	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-667.68463707

Report data

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