dimepiperate_CONF27_gas

Title:	dimepiperate_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/259453
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H21NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
dimepiperate_CONF27_gas
S	-0.018689	-1.315979	1.084149
O	0.406179	-0.720855	-1.451163
N	2.273679	-0.847044	-0.174378
C	4.153856	1.227472	0.479326
C	3.509767	1.131701	-0.901748
C	3.282423	0.568225	1.545793
C	3.120446	-0.306542	-1.225583
C	2.910418	-0.849170	1.127895
C	-1.752569	-1.251009	0.457270
C	0.933274	-0.907395	-0.381828
C	-2.070473	0.117020	-0.121343
C	-2.005753	-2.415674	-0.493358
C	-2.590698	-1.469209	1.724698
C	-2.682490	0.265147	-1.359659
C	-1.811493	1.267130	0.622844
C	-3.033123	1.519865	-1.838309
C	-2.155449	2.520708	0.147330
C	-2.772398	2.653868	-1.088471
H	5.129563	0.729535	0.456917
H	4.347551	2.270331	0.737642
H	2.613019	1.756308	-0.944544
H	4.192632	1.506631	-1.667641
H	3.802632	0.544126	2.506047
H	2.363890	1.143480	1.694451
H	2.599523	-0.373478	-2.176765
H	4.015422	-0.934201	-1.295853
H	3.812516	-1.466214	1.056585
H	2.274477	-1.327761	1.870683
H	-1.439364	-2.326134	-1.416187
H	-3.067644	-2.477969	-0.741847
H	-1.728871	-3.351848	-0.010077
H	-3.648386	-1.448606	1.458530
H	-2.422613	-0.696007	2.473387
H	-2.375112	-2.437635	2.178977
H	-2.880872	-0.598935	-1.977242
H	-1.314820	1.184297	1.581798
H	-3.504807	1.607446	-2.808437
H	-1.938824	3.397741	0.743556
H	-3.042079	3.632434	-1.463472

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	C9	1.844868
S1	C10	1.795066
O2	C10	1.206691
N3	C7	1.454025
N3	C8	1.449605
N3	C10	1.357705
C4	C5	1.526888
C4	C6	1.526877
C4	H19	1.095649
C4	H20	1.091696
C5	C7	1.524789
C5	H21	1.093674
C5	H22	1.092460
C6	C8	1.523823
C6	H24	1.093947
C6	H23	1.092376
C7	H26	1.095388
C7	H25	1.086549
C8	H27	1.095267
C8	H28	1.088671
C9	C13	1.535072
C9	C12	1.524546
C9	C11	1.518999
C11	C15	1.394144
C11	C14	1.389220
C12	H30	1.092355
C12	H31	1.089333
C12	H29	1.086475
C13	H34	1.091190
C13	H32	1.090859
C13	H33	1.089325
C14	C16	1.387936
C14	H35	1.080464
C15	C17	1.384152
C15	H36	1.083115
C16	C18	1.384268
C16	H37	1.082268
C17	C18	1.387646
C17	H38	1.082404
C18	H39	1.082102

Total SCF energy

	Value	Units
Total Energy	-1112.51238590	Eh
Nuclear Repulsion	1521.42618625	Eh
Electronic Energy	-2633.93857214	Eh
One Electron Energy	-4541.86306259	Eh
Two Electron Energy	1907.92449045	Eh
Potential Energy	-2221.05081336	Eh
Kinetic Energy	1108.53842746	Eh
Virial Ratio	2.00358486
Dispersion correction	-0.018869811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.57830	-5.84604	0.73226
y	1.55744	-1.42677	0.13067
z	2.38494	-1.85253	0.53241
μ [Debye]			2.32506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.5123859	Eh
Nuclear Repulsion	1521.42618625	Eh
Dispersion correction	-0.018869811	Eh

Report data

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