dimepiperate_CONF2_octanol

Title:	dimepiperate_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368386
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
dimepiperate_CONF2_octanol
S	0.017934	-1.644478	-0.396940
O	0.218177	0.041896	1.623365
N	2.182021	-0.528361	0.653465
C	4.179260	1.083062	-0.649718
C	3.400522	0.007078	-1.400032
C	3.397380	1.591092	0.557755
C	2.943412	-1.091812	-0.450602
C	2.947904	0.432911	1.438757
C	-1.775974	-1.345000	-0.069393
C	0.841686	-0.569512	0.776465
C	-2.107324	0.136411	-0.140266
C	-2.462007	-2.069704	-1.235104
C	-2.183877	-2.022551	1.232703
C	-2.895243	0.754734	0.825466
C	-1.668813	0.905002	-1.219326
C	-3.225692	2.101014	0.724676
C	-1.994192	2.248099	-1.321125
C	-2.775204	2.855825	-0.346100
H	5.132733	0.664295	-0.310383
H	4.424035	1.909793	-1.319991
H	2.523497	0.444305	-1.887082
H	4.016425	-0.433734	-2.187009
H	4.008292	2.276143	1.150062
H	2.517080	2.151757	0.228842
H	2.368802	-1.850525	-0.978356
H	3.810543	-1.607103	-0.026992
H	3.818563	-0.087620	1.849691
H	2.353034	0.779303	2.279600
H	-3.543822	-1.968792	-1.131008
H	-2.227454	-3.135859	-1.234564
H	-2.180845	-1.660061	-2.205202
H	-1.727413	-1.566542	2.108069
H	-1.895580	-3.073303	1.208943
H	-3.268267	-1.988828	1.356908
H	-3.254373	0.198766	1.680523
H	-1.047819	0.456671	-1.985420
H	-3.833623	2.558636	1.494945
H	-1.632754	2.822686	-2.164731
H	-3.027350	3.905796	-0.421732

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.791926
S1	C9	1.847994
O2	C10	1.216480
N3	C10	1.346596
N3	C7	1.454702
N3	C8	1.458528
C4	H20	1.092092
C4	H19	1.095274
C4	C6	1.525589
C4	C5	1.525498
C5	H22	1.092238
C5	C7	1.522474
C5	H21	1.094330
C6	H24	1.094284
C6	H23	1.092399
C6	C8	1.523016
C7	H25	1.088277
C7	H26	1.094023
C8	H28	1.086681
C8	H27	1.094471
C9	C11	1.519669
C9	C13	1.523455
C9	C12	1.534509
C11	C14	1.391322
C11	C15	1.395491
C12	H30	1.091651
C12	H29	1.091487
C12	H31	1.089931
C13	H33	1.089844
C13	H34	1.092001
C13	H32	1.087460
C14	C16	1.389901
C14	H35	1.081294
C15	H36	1.083298
C15	C17	1.385693
C16	C18	1.385366
C16	H37	1.082734
C17	C18	1.389239
C17	H38	1.082801
C18	H39	1.082468

Solvation input


CPCM Dielectric	-0.02098304Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1112.53242044	Eh
Nuclear Repulsion	1520.72812990	Eh
Electronic Energy	-2633.26055035	Eh
One Electron Energy	-4541.32929151	Eh
Two Electron Energy	1908.06874116	Eh
Potential Energy	-2221.03320973	Eh
Kinetic Energy	1108.50078929	Eh
Virial Ratio	2.00363701
Dispersion correction	-0.018931862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.78689	-5.70876	1.07813
y	0.67193	-0.94969	-0.27776
z	-2.64250	1.74940	-0.89310
μ [Debye]			3.62788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.53242044	Eh
Final Single Point Energy	-1112.5513523
CPCM Dielectric	-0.02098304	Eh
Nuclear Repulsion	1520.7281299	Eh
Dispersion correction	-0.018931862	Eh

Report data

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