thiophanate-methyl_CONF5_gas

Title:	thiophanate-methyl_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396634
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
thiophanate-methyl_CONF5_gas
S	0.841632	-0.003294	2.213853
S	-3.421966	-1.602629	1.087585
O	3.243303	2.992569	-0.606667
O	-2.646866	2.889748	-0.174246
O	2.960818	1.048883	-1.692601
O	-0.863888	1.683791	-0.807933
N	1.545600	-0.742402	-0.241042
N	-1.191853	-0.954465	-0.275299
N	2.210716	1.360316	0.453552
N	-2.713857	0.714641	0.149997
C	0.936556	-2.015122	-0.123322
C	-0.458886	-2.136234	-0.147758
C	1.735786	-3.143015	-0.054559
C	-1.026204	-3.404043	-0.101230
C	1.164636	-4.403661	-0.000815
C	-0.214857	-4.524702	-0.023396
C	1.552864	0.174653	0.739781
C	-2.363028	-0.626557	0.286280
C	2.817779	1.740751	-0.712973
C	-1.968327	1.760075	-0.319904
C	3.922024	3.529107	-1.736165
C	-2.004252	4.081156	-0.609082
H	2.810775	-3.021762	-0.026654
H	-2.098294	-3.512238	-0.130393
H	2.070914	-0.533135	-1.084221
H	-0.669438	-0.172986	-0.662849
H	1.793266	-5.281179	0.061561
H	-0.674504	-5.503208	0.011927
H	2.163954	2.032065	1.204907
H	-3.612054	0.927491	0.558341
H	3.279789	3.549496	-2.615975
H	4.194551	4.543781	-1.461140
H	4.822957	2.961834	-1.969544
H	-1.774732	4.047841	-1.673938
H	-2.710352	4.883244	-0.415013
H	-1.084875	4.264767	-0.053687

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	C17	1.646331
S2	C18	1.648076
O3	C19	1.326431
O3	C21	1.422779
O4	C20	1.325818
O4	C22	1.421790
O5	C19	1.207813
O6	C20	1.209867
N7	C11	1.415842
N7	H25	1.015233
N7	C17	1.342779
N8	H26	1.016770
N8	C12	1.396455
N8	C18	1.339606
N9	C19	1.368955
N9	H29	1.008944
N9	C17	1.385819
N10	C20	1.367316
N10	H30	1.009360
N10	C18	1.393006
C11	C13	1.384066
C11	C12	1.400901
C12	C14	1.389732
C13	H23	1.082166
C13	C15	1.385038
C14	C16	1.385720
C14	H24	1.077930
C15	H27	1.081251
C15	C16	1.384977
C16	H28	1.081664
C21	H32	1.086035
C21	H31	1.089471
C21	H33	1.089929
C22	H34	1.089820
C22	H35	1.086087
C22	H36	1.089693

Total SCF energy

	Value	Units
Total Energy	-1782.18986373	Eh
Nuclear Repulsion	2175.89099059	Eh
Electronic Energy	-3958.08085432	Eh
One Electron Energy	-6772.89843436	Eh
Two Electron Energy	2814.81758004	Eh
Potential Energy	-3559.14866353	Eh
Kinetic Energy	1776.95879980	Eh
Virial Ratio	2.00294383
Dispersion correction	-0.018968156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.48351	-6.28145	1.20205
y	9.05575	-6.97510	2.08065
z	-8.37307	6.88527	-1.48780
μ [Debye]			7.18370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.18986373	Eh
Final Single Point Energy	-1782.20883189
Nuclear Repulsion	2175.89099059	Eh
Dispersion correction	-0.018968156	Eh

Report data

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