NicotinicAcid_MeOH_3d_Ehigh

Title:	NicotinicAcid_MeOH_3d_Ehigh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/216774
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C9H18NO5
Calculation type:	Single point
Method:	DLPNO-CCSD(T) TightPNO

JOB |

Atomic coordinates [Å]

33
NicotinicAcid_MeOH_3d_Ehigh
O	0.879632	1.031093	-0.094449
O	1.694652	-0.916403	0.680031
N	-2.914627	-0.405308	-0.137425
C	-0.626180	-0.714070	0.296182
C	-0.902345	-2.007583	0.719040
C	-1.668465	0.077709	-0.133826
C	-2.206918	-2.481870	0.705017
C	-3.207779	-1.648676	0.265650
C	0.794782	-0.203344	0.314155
H	-0.078511	-2.624829	1.055868
H	-1.527237	1.092662	-0.477087
H	-2.446466	-3.483812	1.029686
H	-4.249267	-1.933806	0.220058
H	1.857618	1.367297	-0.077324
H	-3.688378	0.207824	-0.468594
C	3.768458	2.039153	1.275898
H	3.154515	2.771787	1.795345
H	4.792505	2.409972	1.232033
H	3.745644	1.094819	1.824930
O	3.241790	1.884759	-0.037636
H	3.843192	1.308056	-0.549474
C	-5.679552	2.081669	-0.124327
H	-5.306341	1.953334	0.888969
H	-6.744538	1.851651	-0.142040
H	-5.515469	3.113123	-0.435342
O	-4.950417	1.175304	-0.958613
H	-5.243296	1.261024	-1.865666
C	5.058088	-1.106855	-0.651075
H	4.154973	-1.297402	-0.075291
H	5.917619	-1.098255	0.021896
H	5.182018	-1.899331	-1.390796
O	4.881613	0.157774	-1.284262
H	5.656101	0.378320	-1.799702

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	1.303070
O1	H14	1.034303
O2	C9	1.205025
N3	C8	1.339542
N3	C6	1.336502
N3	H15	1.041295
C4	C9	1.510065
C4	C5	1.388615
C4	C6	1.377744
C5	C7	1.388184
C5	H10	1.083120
C6	H11	1.080696
C7	C8	1.374401
C7	H12	1.080130
C8	H13	1.080775
C16	O20	1.423583
C16	H19	1.092576
C16	H18	1.090001
C16	H17	1.087890
O20	H21	0.977880
C22	O26	1.431492
C22	H25	1.089748
C22	H24	1.089687
C22	H23	1.087440
O26	H27	0.957012
C28	O32	1.425256
C28	H30	1.091676
C28	H31	1.091130
C28	H29	1.087866
O32	H33	0.956112

Total SCF energy

	Value	Units
Total Energy	-780.19299724	Eh
Nuclear Repulsion	994.52860475	Eh
Electronic Energy	-1774.72160199	Eh
One Electron Energy	-3027.89373983	Eh
Two Electron Energy	1253.17213784	Eh
Potential Energy	-1559.62878646	Eh
Kinetic Energy	779.43578922	Eh
Virial Ratio	2.00097148
DLPNO-CCSD(T) CCSD Energy	-783.14077407	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-783.26111059
T1 diagnostic	0.012657332

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.46729	-6.93646	-3.46917
y	5.61444	-6.24468	-0.63023
z	0.42164	-0.76567	-0.34403
μ [Debye]			9.00482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-780.19299724	Eh
Final Single Point Energy	-783.26111059
Nuclear Repulsion	994.52860475	Eh
DLPNO-CCSD(T) CCSD Energy	-783.14077407	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-783.26111059

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