thiophanate-methyl_CONF19_gas

Title:	thiophanate-methyl_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467377
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C12H13N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
thiophanate-methyl_CONF19_gas
S	-0.124366	1.961881	-1.209976
S	-1.157459	-2.401490	1.401691
O	2.863539	2.228036	1.840067
O	2.963350	-1.978924	-0.926732
O	2.706559	0.876887	0.067055
O	1.325187	-1.246830	-2.279432
N	-1.326819	1.088299	0.987747
N	-1.064465	-1.026254	-0.875500
N	0.846184	1.503697	1.293448
N	0.902826	-2.010602	-0.153379
C	-2.437219	0.613935	0.278868
C	-2.334983	-0.463825	-0.610005
C	-3.694062	1.148422	0.526392
C	-3.455708	-0.955113	-1.252041
C	-4.822815	0.640487	-0.100858
C	-4.705459	-0.406130	-0.999747
C	-0.127440	1.481744	0.416625
C	-0.437687	-1.762930	0.043255
C	2.138095	1.493761	0.948005
C	1.701394	-1.674445	-1.222964
C	4.254867	2.202026	1.665827
C	3.938765	-1.460600	-1.815353
H	-3.771590	1.983335	1.210337
H	-3.341928	-1.784664	-1.937234
H	-1.226714	0.734758	1.929583
H	-0.494993	-0.483782	-1.530362
H	-5.793224	1.074958	0.104036
H	-5.580967	-0.800679	-1.499040
H	1.354052	-2.403674	0.656811
H	4.673557	1.195008	1.750779
H	4.569082	2.610613	0.701688
H	4.673919	2.820650	2.460409
H	3.867089	-0.376243	-1.875882
H	4.901193	-1.738083	-1.391212
H	3.847234	-1.890497	-2.814099

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
S1	C17	1.695987
S2	C18	1.664686
O3	C21	1.402437
O3	C19	1.364259
O4	C20	1.331538
O4	C22	1.417654
O5	C19	1.216453
O6	C20	1.200213
N7	H25	1.010973
N7	C11	1.400185
N7	C17	1.385456
N8	C18	1.334036
N8	C12	1.414578
N8	H26	1.023435
N9	C19	1.337335
N9	C17	1.310437
N10	C20	1.376490
N10	H29	1.007233
N10	C18	1.377309
C11	C13	1.388020
C11	C12	1.400755
C12	C14	1.381882
C13	H23	1.082068
C13	C15	1.387632
C14	C16	1.388133
C14	H24	1.081938
C15	C16	1.384623
C15	H27	1.082793
C16	H28	1.082348
C21	H30	1.093894
C21	H32	1.090716
C21	H31	1.093270
C22	H33	1.088408
C22	H34	1.087732
C22	H35	1.091184

Total SCF energy

	Value	Units
Total Energy	-1781.63301607	Eh
Nuclear Repulsion	2211.73303339	Eh
Electronic Energy	-3993.36604946	Eh
One Electron Energy	-6868.35766473	Eh
Two Electron Energy	2874.99161526	Eh
Potential Energy	-3558.12588998	Eh
Kinetic Energy	1776.49287392	Eh
Virial Ratio	2.00289342

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.54335	-7.44066	0.10269
y	1.28613	-2.67426	-1.38814
z	-1.22496	1.08137	-0.14359
μ [Debye]			3.55678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.63301607	Eh
Dispersion correction	-0.02068683	Eh
Final Single Point Energy	-1781.6537029	Eh
Nuclear Repulsion	2211.73303339	Eh

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