dimepiperate_CONF16_octanol

Title:	dimepiperate_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368388
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_CONF16_octanol
S	0.013077	-1.179730	0.833111
O	0.393893	0.316004	-1.307121
N	2.062598	0.388641	0.220194
C	4.861500	-0.262382	0.027788
C	4.101905	0.367717	-1.135282
C	3.919141	-1.026092	0.952940
C	2.927561	1.196054	-0.631684
C	2.752712	-0.146274	1.382926
C	-1.668528	-1.297642	0.074898
C	0.875525	-0.040230	-0.248040
C	-2.279860	0.080879	-0.112400
C	-1.609212	-2.143913	-1.190545
C	-2.470254	-2.061927	1.136321
C	-2.269122	1.002215	0.935928
C	-2.915488	0.444431	-1.295750
C	-2.859997	2.248197	0.801260
C	-3.512495	1.692273	-1.432536
C	-3.484842	2.602175	-0.388006
H	5.644905	-0.925569	-0.345113
H	5.365458	0.525172	0.597949
H	4.763341	1.006529	-1.724777
H	3.728687	-0.410558	-1.808004
H	3.528902	-1.913656	0.445601
H	4.451143	-1.373939	1.841064
H	3.291459	2.036807	-0.033193
H	2.351046	1.611551	-1.453488
H	2.067281	-0.691686	2.029087
H	3.119319	0.699947	1.971544
H	-2.616049	-2.352491	-1.558207
H	-1.142386	-3.103999	-0.971306
H	-1.046262	-1.670256	-1.991178
H	-3.489647	-2.209090	0.775673
H	-2.525990	-1.526036	2.083720
H	-2.041417	-3.047665	1.326692
H	-1.777659	0.753240	1.868633
H	-2.946007	-0.236180	-2.135557
H	-2.828500	2.946562	1.628183
H	-3.994465	1.951802	-2.366743
H	-3.943474	3.576656	-0.496645

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	1.791972
S1	C9	1.848401
O2	C10	1.216768
N3	C10	1.346223
N3	C7	1.458003
N3	C8	1.454076
C4	H19	1.092060
C4	C6	1.525516
C4	H20	1.095125
C4	C5	1.525366
C5	C7	1.522773
C5	H21	1.092283
C5	H22	1.094330
C6	H24	1.092148
C6	C8	1.522998
C6	H23	1.094280
C7	H25	1.094294
C7	H26	1.086448
C8	H27	1.088492
C8	H28	1.094058
C9	C11	1.519581
C9	C13	1.534117
C9	C12	1.523496
C11	C14	1.395696
C11	C15	1.391586
C12	H31	1.087326
C12	H30	1.089843
C12	H29	1.091971
C13	H34	1.091706
C13	H33	1.089886
C13	H32	1.091277
C14	H35	1.083265
C14	C16	1.385547
C15	C17	1.390049
C15	H36	1.081406
C16	C18	1.389275
C16	H37	1.082824
C17	C18	1.385543
C17	H38	1.082771
C18	H39	1.082478

Solvation input


CPCM Dielectric	-0.02112550Eh
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	-1112.53254053	Eh
Nuclear Repulsion	1507.14093519	Eh
Electronic Energy	-2619.67347571	Eh
One Electron Energy	-4514.18853040	Eh
Two Electron Energy	1894.51505469	Eh
Potential Energy	-2221.03466457	Eh
Kinetic Energy	1108.50212404	Eh
Virial Ratio	2.00363591
Dispersion correction	-0.018532869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.20868	-8.15091	1.05777
y	-4.05659	3.74448	-0.31211
z	0.02878	0.89896	0.92774
μ [Debye]			3.66318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.53254053	Eh
Final Single Point Energy	-1112.55107339
CPCM Dielectric	-0.0211255	Eh
Nuclear Repulsion	1507.14093519	Eh
Dispersion correction	-0.018532869	Eh

Report data

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