dimepiperate_CONF10_gas

Title:	dimepiperate_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368404
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_CONF10_gas
S	0.023562	-1.587023	-0.474965
O	0.242619	0.018202	1.609561
N	2.207290	-0.577262	0.652625
C	4.256377	1.032970	-0.563988
C	3.475597	1.514013	0.656739
C	3.455056	0.011134	-1.366659
C	2.977795	0.333756	1.483470
C	2.960524	-1.112973	-0.463649
C	-1.756506	-1.318046	-0.072700
C	0.854645	-0.581938	0.759955
C	-2.117522	0.154802	-0.159106
C	-2.484866	-2.080179	-1.188516
C	-2.094017	-1.976774	1.260371
C	-2.828412	0.795682	0.847763
C	-1.797033	0.886219	-1.302052
C	-3.215344	2.122291	0.716439
C	-2.179605	2.209586	-1.436382
C	-2.895504	2.835789	-0.425647
H	4.535513	1.877955	-1.196340
H	5.194272	0.572713	-0.233849
H	4.099668	2.159222	1.279255
H	2.615610	2.112156	0.342871
H	2.591129	0.490960	-1.835761
H	4.064350	-0.406237	-2.171748
H	3.828008	-0.220781	1.895849
H	2.365566	0.662312	2.318735
H	2.368011	-1.834305	-1.023347
H	3.813350	-1.667908	-0.057892
H	-2.235522	-3.142293	-1.168944
H	-2.249830	-1.693094	-2.179091
H	-3.561086	-1.982052	-1.041583
H	-1.780698	-3.019984	1.244171
H	-3.173360	-1.962025	1.427233
H	-1.607084	-1.486896	2.098840
H	-3.079877	0.271020	1.758314
H	-1.222333	0.419854	-2.092886
H	-3.763834	2.598941	1.518505
H	-1.915188	2.754972	-2.333211
H	-3.195787	3.870358	-0.527545

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	1.796085
S1	C9	1.844670
O2	C10	1.206886
N3	C8	1.449281
N3	C10	1.356905
N3	C7	1.453938
C4	H19	1.091689
C4	H20	1.095662
C4	C5	1.526825
C4	C6	1.526612
C5	H22	1.093556
C5	H21	1.092376
C5	C7	1.524565
C6	C8	1.524338
C6	H24	1.092523
C6	H23	1.093919
C7	H26	1.086481
C7	H25	1.095641
C8	H28	1.095401
C8	H27	1.088418
C9	C11	1.518907
C9	C13	1.524767
C9	C12	1.535057
C11	C14	1.389200
C11	C15	1.394277
C12	H30	1.089181
C12	H31	1.090627
C12	H29	1.091165
C13	H32	1.089366
C13	H33	1.092265
C13	H34	1.086331
C14	H35	1.080559
C14	C16	1.388112
C15	H36	1.083141
C15	C17	1.384090
C16	C18	1.384102
C16	H37	1.082288
C17	C18	1.387886
C17	H38	1.082435
C18	H39	1.082075

Total SCF energy

	Value	Units
Total Energy	-1112.51253997	Eh
Nuclear Repulsion	1517.75515375	Eh
Electronic Energy	-2630.26769373	Eh
One Electron Energy	-4534.52390657	Eh
Two Electron Energy	1904.25621284	Eh
Potential Energy	-2221.04640013	Eh
Kinetic Energy	1108.53386016	Eh
Virial Ratio	2.00358914
Dispersion correction	-0.018721138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.03578	-6.24271	0.79307
y	0.41923	-0.51836	-0.09913
z	-2.01008	1.54673	-0.46335
μ [Debye]			2.34821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.51253997	Eh
Final Single Point Energy	-1112.53126111
Nuclear Repulsion	1517.75515375	Eh
Dispersion correction	-0.018721138	Eh

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