dimepiperate_CONF6_gas

Title:	dimepiperate_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368395
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_CONF6_gas
S	0.031400	-1.695417	-0.408285
O	0.216596	-0.100638	1.686902
N	2.191325	-0.608538	0.700844
C	3.958418	1.210473	-0.654166
C	3.234894	0.090197	-1.397874
C	3.209039	1.611767	0.614183
C	2.933112	-1.069945	-0.456907
C	2.910604	0.390317	1.477430
C	-1.753349	-1.345092	-0.095062
C	0.840060	-0.668239	0.823812
C	-2.028931	0.146366	-0.181159
C	-2.460893	-2.059179	-1.254930
C	-2.191554	-1.996833	1.211670
C	-1.622165	0.868322	-1.302734
C	-2.731830	0.820748	0.808968
C	-1.912837	2.215547	-1.431586
C	-3.027640	2.171053	0.682608
C	-2.621888	2.875443	-0.437600
H	4.964691	0.870547	-0.385213
H	4.090933	2.074888	-1.307679
H	2.291965	0.457845	-1.813749
H	3.837056	-0.264286	-2.237723
H	3.792296	2.334396	1.189469
H	2.264374	2.099358	0.356965
H	2.397728	-1.867090	-0.969746
H	3.867095	-1.514302	-0.097528
H	3.844012	-0.062122	1.828637
H	2.325513	0.655095	2.353845
H	-2.157596	-1.675906	-2.228202
H	-3.537103	-1.909310	-1.160286
H	-2.265827	-3.132561	-1.235436
H	-1.715819	-1.546726	2.078350
H	-1.939556	-3.056580	1.195766
H	-3.274937	-1.919950	1.328253
H	-1.051028	0.374736	-2.079625
H	-3.045786	0.303400	1.704043
H	-1.582246	2.753095	-2.311034
H	-3.571544	2.673011	1.472221
H	-2.850196	3.928674	-0.534982

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	1.796410
S1	C9	1.845580
O2	C10	1.206566
N3	C10	1.358161
N3	C7	1.450356
N3	C8	1.455390
C4	C5	1.526960
C4	H20	1.091720
C4	H19	1.095660
C4	C6	1.526864
C5	H21	1.094181
C5	C7	1.523949
C5	H22	1.092522
C6	H24	1.093754
C6	H23	1.092399
C6	C8	1.525188
C7	H26	1.094957
C7	H25	1.088614
C8	H28	1.086528
C8	H27	1.095125
C9	C11	1.519146
C9	C13	1.524578
C9	C12	1.534872
C11	C15	1.388960
C11	C14	1.394493
C12	H31	1.091137
C12	H30	1.090709
C12	H29	1.089103
C13	H33	1.089413
C13	H34	1.092347
C13	H32	1.086303
C14	H35	1.083229
C14	C16	1.384236
C15	C17	1.388090
C15	H36	1.080452
C16	C18	1.387885
C16	H37	1.082440
C17	C18	1.384076
C17	H38	1.082258
C18	H39	1.082083

Total SCF energy

	Value	Units
Total Energy	-1112.51206720	Eh
Nuclear Repulsion	1529.87083793	Eh
Electronic Energy	-2642.38290513	Eh
One Electron Energy	-4558.73570587	Eh
Two Electron Energy	1916.35280074	Eh
Potential Energy	-2221.04788230	Eh
Kinetic Energy	1108.53581509	Eh
Virial Ratio	2.00358694
Dispersion correction	-0.019253279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.08419	-5.35589	0.72830
y	1.50140	-1.48209	0.01930
z	-2.76383	2.23783	-0.52601
μ [Debye]			2.28405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.5120672	Eh
Final Single Point Energy	-1112.53132048
Nuclear Repulsion	1529.87083793	Eh
Dispersion correction	-0.019253279	Eh

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