dimepiperate_CONF11_octanol

Title:	dimepiperate_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368391
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_CONF11_octanol
S	-0.028512	-1.372194	0.917440
O	0.331471	-0.405843	-1.512050
N	2.219239	-0.648044	-0.286390
C	4.284493	1.169529	0.561274
C	3.568559	1.333333	-0.775133
C	3.409995	0.423484	1.563557
C	3.064212	-0.008861	-1.288283
C	2.907466	-0.885868	0.972038
C	-1.786403	-1.270432	0.359506
C	0.889820	-0.726097	-0.479357
C	-2.145329	0.140850	-0.073929
C	-2.056993	-2.342817	-0.688712
C	-2.571631	-1.618421	1.631084
C	-1.820139	1.229272	0.736818
C	-2.855737	0.387181	-1.244575
C	-2.182755	2.519078	0.383907
C	-3.224692	1.679389	-1.599269
C	-2.888120	2.752431	-0.789853
H	5.212095	0.608482	0.405531
H	4.573241	2.143602	0.961409
H	2.720386	2.016251	-0.667589
H	4.238107	1.771203	-1.518952
H	3.968514	0.209844	2.477533
H	2.551611	1.039040	1.849761
H	2.512007	0.104174	-2.217011
H	3.908816	-0.674476	-1.491621
H	3.750073	-1.554564	0.771336
H	2.266492	-1.409825	1.678376
H	-3.124353	-2.399686	-0.911545
H	-1.756328	-3.318089	-0.306757
H	-1.524499	-2.166198	-1.620593
H	-2.392976	-0.909893	2.439795
H	-2.323467	-2.618331	1.991889
H	-3.639069	-1.603818	1.405295
H	-1.261535	1.073096	1.651673
H	-3.125678	-0.424564	-1.906191
H	-1.910829	3.345810	1.028068
H	-3.772221	1.842645	-2.519110
H	-3.169232	3.759867	-1.069022

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	1.792154
S1	C9	1.847113
O2	C10	1.216869
N3	C8	1.453911
N3	C7	1.458192
N3	C10	1.345616
C4	H20	1.091926
C4	C6	1.525091
C4	H19	1.095206
C4	C5	1.524919
C5	H22	1.092379
C5	H21	1.094230
C5	C7	1.522883
C6	H23	1.092217
C6	H24	1.094370
C6	C8	1.522115
C7	H25	1.086390
C7	H26	1.094416
C8	H27	1.094268
C8	H28	1.088252
C9	C13	1.534467
C9	C12	1.523808
C9	C11	1.519345
C11	C14	1.395608
C11	C15	1.391320
C12	H30	1.089699
C12	H29	1.091854
C12	H31	1.087725
C13	H32	1.089928
C13	H34	1.091154
C13	H33	1.091598
C14	H35	1.083231
C14	C16	1.385509
C15	H36	1.081450
C15	C17	1.389869
C16	C18	1.389139
C16	H37	1.082762
C17	C18	1.385588
C17	H38	1.082843
C18	H39	1.082537

Solvation input


CPCM Dielectric	-0.02106788Eh
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	-1112.53272715	Eh
Nuclear Repulsion	1515.77396325	Eh
Electronic Energy	-2628.30669040	Eh
One Electron Energy	-4531.44005653	Eh
Two Electron Energy	1903.13336613	Eh
Potential Energy	-2221.03730359	Eh
Kinetic Energy	1108.50457644	Eh
Virial Ratio	2.00363386
Dispersion correction	-0.018712432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07012	-6.02275	1.04737
y	0.90915	-0.97910	-0.06995
z	2.61398	-1.63353	0.98045
μ [Debye]			3.65097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.53272715	Eh
Final Single Point Energy	-1112.55143958
CPCM Dielectric	-0.02106788	Eh
Nuclear Repulsion	1515.77396325	Eh
Dispersion correction	-0.018712432	Eh

Report data

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