NicotinicAcid_MeOH_3a_Ehigh

Title:	NicotinicAcid_MeOH_3a_Ehigh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/216775
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_3a_Ehigh
O	2.844524	0.682185	0.195726
O	3.335427	-1.507291	0.122601
N	-1.140194	-0.058259	-0.109569
C	1.071780	-0.839123	-0.006879
C	0.597522	-2.140623	-0.110887
C	0.165444	0.199223	-0.008892
C	-0.765441	-2.376531	-0.215518
C	-1.624269	-1.301993	-0.212005
C	2.551715	-0.594111	0.110343
H	1.314442	-2.952396	-0.107093
H	0.464425	1.234475	0.070083
H	-1.158185	-3.379281	-0.298029
H	-2.701338	-1.384445	-0.289397
H	3.839964	0.781024	0.291017
H	-1.839299	0.727550	-0.109059
C	-3.429821	3.043171	-0.039669
H	-2.490324	3.558651	0.146031
H	-4.109833	3.248004	0.788219
H	-3.859204	3.420331	-0.968741
O	-3.149483	1.651774	-0.135181
H	-3.957552	1.130100	-0.275517
C	-5.906183	-0.506566	0.725375
H	-5.320131	-0.311574	1.620507
H	-6.251275	-1.540660	0.743830
H	-6.764305	0.166224	0.710050
O	-5.045696	-0.274911	-0.393776
H	-5.539853	-0.407805	-1.203074
C	6.449818	1.454304	-0.071136
H	6.174715	2.496181	0.070860
H	6.553160	1.251971	-1.138384
H	7.398776	1.269455	0.432228
O	5.413199	0.666454	0.510338
H	5.614949	-0.267936	0.430399

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	1.312234
O1	H14	1.004863
O2	C9	1.203434
N3	C8	1.338542
N3	C6	1.334587
N3	H15	1.051781
C4	C9	1.504653
C4	C5	1.389115
C4	C6	1.378264
C5	C7	1.387180
C5	H10	1.083035
C6	H11	1.080451
C7	C8	1.375583
C7	H12	1.080076
C8	H13	1.082989
C16	O20	1.422567
C16	H19	1.090777
C16	H18	1.090766
C16	H17	1.087593
O20	H21	0.972015
C22	O26	1.430595
C22	H25	1.090530
C22	H24	1.090312
C22	H23	1.087539
O26	H27	0.957505
C28	O32	1.425973
C28	H30	1.091163
C28	H31	1.089984
C28	H29	1.086900
O32	H33	0.959259

Total SCF energy

	Value	Units
Total Energy	-780.19702692	Eh
Nuclear Repulsion	979.35941446	Eh
Electronic Energy	-1759.55644138	Eh
One Electron Energy	-2997.04907335	Eh
Two Electron Energy	1237.49263197	Eh
Potential Energy	-1559.63593359	Eh
Kinetic Energy	779.43890666	Eh
Virial Ratio	2.00097265
DLPNO-CCSD(T) CCSD Energy	-783.14297026	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-783.26293319
T1 diagnostic	0.012650478

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.95988	10.25602	-2.70386
y	9.19157	-9.24279	-0.05122
z	0.38116	-0.90379	-0.52264
μ [Debye]			7.00109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-780.19702692	Eh
Final Single Point Energy	-783.26293319
Nuclear Repulsion	979.35941446	Eh
DLPNO-CCSD(T) CCSD Energy	-783.14297026	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-783.26293319

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