dimepiperate_CONF16_gas

Title:	dimepiperate_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368400
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_gas
S	0.014096	-1.142041	0.846754
O	0.396143	0.293342	-1.335788
N	2.075864	0.395998	0.179144
C	4.866126	-0.289012	0.048895
C	4.123175	0.282816	-1.155533
C	3.908143	-0.997827	1.002661
C	2.946125	1.144723	-0.712140
C	2.745536	-0.083200	1.371167
C	-1.654563	-1.276651	0.071825
C	0.871695	-0.031867	-0.275262
C	-2.281465	0.096470	-0.096894
C	-1.571150	-2.097933	-1.210280
C	-2.457427	-2.073611	1.109190
C	-2.319781	0.984744	0.977051
C	-2.885545	0.483913	-1.286399
C	-2.940669	2.216571	0.865767
C	-3.513325	1.716710	-1.400620
C	-3.544078	2.589599	-0.327006
H	5.653135	-0.971999	-0.276974
H	5.367236	0.525572	0.583370
H	4.798502	0.878361	-1.774122
H	3.749517	-0.528686	-1.786544
H	3.510680	-1.903803	0.535822
H	4.430542	-1.310562	1.909571
H	3.309427	2.025808	-0.171316
H	2.368314	1.499367	-1.561094
H	2.043609	-0.585458	2.034589
H	3.118386	0.787108	1.922733
H	-2.573195	-2.320341	-1.584008
H	-1.082057	-3.049738	-1.005594
H	-1.014319	-1.588340	-1.991479
H	-3.473704	-2.215374	0.739380
H	-2.521939	-1.559855	2.067463
H	-2.018797	-3.058601	1.277977
H	-1.836869	0.719028	1.909406
H	-2.861610	-0.166820	-2.148769
H	-2.949091	2.889895	1.713219
H	-3.970924	1.996137	-2.340727
H	-4.027923	3.553167	-0.417494

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	1.796352
S1	C9	1.844738
O2	C10	1.206908
N3	C10	1.356310
N3	C7	1.453386
N3	C8	1.448796
C4	H19	1.091808
C4	C6	1.526375
C4	H20	1.095592
C4	C5	1.526306
C5	C7	1.524771
C5	H21	1.092425
C5	H22	1.093769
C6	H24	1.092332
C6	C8	1.524465
C6	H23	1.093941
C7	H25	1.095806
C7	H26	1.086444
C8	H27	1.088620
C8	H28	1.095755
C9	C11	1.518859
C9	C13	1.534882
C9	C12	1.524879
C11	C14	1.394223
C11	C15	1.389225
C12	H31	1.086286
C12	H30	1.089514
C12	H29	1.092352
C13	H34	1.091371
C13	H33	1.089217
C13	H32	1.090722
C14	H35	1.083095
C14	C16	1.383938
C15	C17	1.388144
C15	H36	1.080606
C16	C18	1.387790
C16	H37	1.082410
C17	C18	1.384026
C17	H38	1.082256
C18	H39	1.082015

Total SCF energy

	Value	Units
Total Energy	-1112.51237719	Eh
Nuclear Repulsion	1507.44054325	Eh
Electronic Energy	-2619.95292044	Eh
One Electron Energy	-4513.91590310	Eh
Two Electron Energy	1893.96298266	Eh
Potential Energy	-2221.04864131	Eh
Kinetic Energy	1108.53626412	Eh
Virial Ratio	2.00358681
Dispersion correction	-0.018489382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.30886	-8.48602	0.82284
y	-4.16570	4.00976	-0.15594
z	-0.06349	0.55061	0.48712
μ [Debye]			2.46263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.51237719	Eh
Final Single Point Energy	-1112.53086657
Nuclear Repulsion	1507.44054325	Eh
Dispersion correction	-0.018489382	Eh

Report data

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