dimepiperate_CONF13_water

Title:	dimepiperate_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368376
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_water
S	0.044860	-1.447321	1.046286
O	0.230544	-0.810781	-1.505348
N	2.204110	-0.901579	-0.393147
C	3.710640	1.512277	0.072922
C	3.041829	1.228255	-1.269038
C	3.024015	0.758965	1.208250
C	2.917377	-0.270576	-1.505319
C	2.910496	-0.719953	0.873026
C	-1.746245	-1.179466	0.677110
C	0.858056	-0.985703	-0.474722
C	-1.973827	0.208157	0.101257
C	-2.281865	-2.318849	-0.180313
C	-2.398695	-1.260338	2.063682
C	-2.777083	0.412615	-1.016164
C	-1.416623	1.326201	0.724382
C	-3.011298	1.693507	-1.503871
C	-1.646845	2.603646	0.239031
C	-2.445144	2.794544	-0.882214
H	4.759583	1.202891	0.023101
H	3.710813	2.584852	0.276563
H	2.046022	1.681058	-1.297460
H	3.616189	1.673273	-2.084317
H	3.582042	0.875514	2.139306
H	2.022431	1.165021	1.381910
H	2.415450	-0.491398	-2.443380
H	3.908269	-0.727569	-1.557169
H	3.904368	-1.156366	0.753175
H	2.431448	-1.281227	1.672620
H	-2.062009	-3.273264	0.296819
H	-1.856290	-2.333631	-1.180714
H	-3.367224	-2.245864	-0.272286
H	-2.228755	-2.233992	2.526549
H	-3.476342	-1.128137	1.955283
H	-2.031746	-0.490227	2.741499
H	-3.226858	-0.425484	-1.530530
H	-0.782747	1.202737	1.593957
H	-3.635672	1.823577	-2.378413
H	-1.198385	3.453350	0.737436
H	-2.622079	3.791282	-1.264654

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	1.785454
S1	C9	1.848268
O2	C10	1.219245
N3	C7	1.464186
N3	C8	1.461220
N3	C10	1.351145
C4	H20	1.091736
C4	C6	1.525747
C4	H19	1.094753
C4	C5	1.526052
C5	C7	1.522436
C5	H22	1.092067
C5	H21	1.094290
C6	H23	1.091716
C6	H24	1.094628
C6	C8	1.520678
C7	H25	1.086578
C7	H26	1.092428
C8	H27	1.092063
C8	H28	1.088056
C9	C13	1.534540
C9	C12	1.523239
C9	C11	1.519506
C11	C15	1.395988
C11	C14	1.391277
C12	H29	1.089449
C12	H31	1.091691
C12	H30	1.087260
C13	H32	1.091388
C13	H33	1.091124
C13	H34	1.089568
C14	H35	1.081332
C14	C16	1.390467
C15	H36	1.083145
C15	C17	1.385797
C16	C18	1.385377
C16	H37	1.082398
C17	C18	1.389573
C17	H38	1.082368
C18	H39	1.082152

Solvation input


CPCM Dielectric	-0.02603389Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1112.52221201	Eh
Nuclear Repulsion	1539.54587231	Eh
Electronic Energy	-2652.06808432	Eh
One Electron Energy	-4579.07627536	Eh
Two Electron Energy	1927.00819104	Eh
Potential Energy	-2221.03478546	Eh
Kinetic Energy	1108.51257345	Eh
Virial Ratio	2.00361713
Dispersion correction	-0.019908453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.32590	-4.33408	0.99183
y	3.36017	-2.95602	0.40415
z	2.23545	-1.13405	1.10140
μ [Debye]			3.90490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.52221201	Eh
Final Single Point Energy	-1112.54212047
CPCM Dielectric	-0.02603389	Eh
Nuclear Repulsion	1539.54587231	Eh
Dispersion correction	-0.019908453	Eh

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