dimepiperate_CONF13_octanol

Title:	dimepiperate_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368390
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_CONF13_octanol
S	0.015029	-1.495972	1.045452
O	0.191836	-0.874572	-1.511121
N	2.148900	-0.800750	-0.375920
C	3.795389	1.518081	0.062253
C	3.070289	1.281582	-1.259302
C	3.103284	0.794718	1.213482
C	2.863146	-0.207686	-1.502557
C	2.880619	-0.673130	0.876499
C	-1.777715	-1.210105	0.684441
C	0.818399	-0.992001	-0.475512
C	-1.992021	0.178549	0.104304
C	-2.323357	-2.345701	-0.171773
C	-2.426718	-1.283128	2.072320
C	-2.770010	0.387805	-1.029844
C	-1.435990	1.293514	0.733863
C	-2.976201	1.668573	-1.529544
C	-1.636720	2.570911	0.235938
C	-2.407451	2.765598	-0.903438
H	4.824901	1.153948	-0.023402
H	3.860652	2.587807	0.273792
H	2.095768	1.780131	-1.251140
H	3.638404	1.707639	-2.089542
H	3.698274	0.867847	2.126505
H	2.135707	1.260703	1.425101
H	2.318624	-0.391281	-2.424997
H	3.828975	-0.714060	-1.589646
H	3.840450	-1.181833	0.750165
H	2.368368	-1.189813	1.685512
H	-2.115539	-3.302443	0.307301
H	-1.890804	-2.367473	-1.169116
H	-3.408068	-2.263344	-0.270067
H	-2.261731	-2.256146	2.539249
H	-3.504671	-1.143868	1.970184
H	-2.052934	-0.514539	2.748479
H	-3.216515	-0.447269	-1.552028
H	-0.822136	1.166109	1.617146
H	-3.578479	1.801799	-2.419384
H	-1.186550	3.417504	0.738875
H	-2.560581	3.762243	-1.297327

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	1.792407
S1	C9	1.850940
O2	C10	1.216083
N3	C7	1.459857
N3	C8	1.456109
N3	C10	1.347861
C4	H20	1.092393
C4	C6	1.525645
C4	H19	1.095365
C4	C5	1.525847
C5	C7	1.523155
C5	H22	1.092510
C5	H21	1.094673
C6	H23	1.092233
C6	H24	1.094591
C6	C8	1.522404
C7	H25	1.086787
C7	H26	1.093995
C8	H27	1.093625
C8	H28	1.088055
C9	C13	1.533866
C9	C12	1.523288
C9	C11	1.520147
C11	C15	1.395945
C11	C14	1.391167
C12	H29	1.089980
C12	H31	1.092265
C12	H30	1.087322
C13	H32	1.091791
C13	H33	1.091699
C13	H34	1.089786
C14	H35	1.081384
C14	C16	1.390173
C15	H36	1.083161
C15	C17	1.385628
C16	C18	1.385261
C16	H37	1.082730
C17	C18	1.389283
C17	H38	1.082737
C18	H39	1.082543

Solvation input


CPCM Dielectric	-0.02074175Eh
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	-1112.53140247	Eh
Nuclear Repulsion	1536.48150066	Eh
Electronic Energy	-2649.01290313	Eh
One Electron Energy	-4572.77775975	Eh
Two Electron Energy	1923.76485662	Eh
Potential Energy	-2221.03076295	Eh
Kinetic Energy	1108.49936048	Eh
Virial Ratio	2.00363739
Dispersion correction	-0.019767708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.57280	-4.57856	0.99425
y	3.55657	-3.11015	0.44642
z	2.24700	-1.28856	0.95844
μ [Debye]			3.68904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.53140247	Eh
Final Single Point Energy	-1112.55117018
CPCM Dielectric	-0.02074175	Eh
Nuclear Repulsion	1536.48150066	Eh
Dispersion correction	-0.019767708	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License