thiophanate-methyl_CONF16_gas

Title:	thiophanate-methyl_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467375
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_CONF16_gas
S	-1.308797	2.741927	2.720789
S	-1.024656	-0.879187	-2.973918
O	3.077639	2.096433	0.910410
O	3.148003	-2.317939	-1.215268
O	1.713551	0.504044	0.147089
O	1.581148	-2.632875	0.358832
N	-0.786563	0.873788	0.856872
N	-0.795195	-1.522580	-0.397944
N	0.979239	2.208398	1.572005
N	1.050909	-1.875386	-1.742075
C	-2.017954	0.290980	0.661652
C	-2.035089	-0.935961	-0.033701
C	-3.254469	0.814356	1.060869
C	-3.216124	-1.592311	-0.324210
C	-4.428492	0.144269	0.765935
C	-4.429410	-1.058561	0.073557
C	-0.323185	1.898858	1.657665
C	-0.262216	-1.443993	-1.619305
C	1.846075	1.526167	0.839330
C	1.899552	-2.286641	-0.750708
C	4.106856	1.461927	0.202713
C	4.147884	-2.637101	-0.262862
H	-3.265887	1.745382	1.606305
H	-3.168473	-2.525494	-0.869772
H	-0.017921	0.445312	0.340108
H	-0.192693	-1.854875	0.348603
H	-5.366510	0.580870	1.086959
H	-5.355178	-1.570114	-0.154093
H	1.451461	-1.645968	-2.637910
H	3.882021	1.327066	-0.858189
H	4.981936	2.105632	0.297453
H	4.359275	0.479166	0.614816
H	5.095445	-2.562413	-0.790806
H	4.139053	-1.934247	0.570105
H	4.030175	-3.648411	0.128425

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	1.677030
S2	C18	1.653873
O3	C19	1.359046
O3	C21	1.400971
O4	C22	1.417287
O4	C20	1.332451
O5	C19	1.241570
O6	C20	1.205130
N7	H25	1.020513
N7	C11	1.376263
N7	C17	1.380854
N8	C18	1.334903
N8	C12	1.419201
N8	H26	1.015264
N9	C19	1.324257
N9	C17	1.341440
N10	H29	1.007767
N10	C20	1.368260
N10	C18	1.387613
C11	C13	1.400809
C11	C12	1.410388
C12	C14	1.382040
C13	C15	1.383594
C13	H23	1.079092
C14	H24	1.082007
C14	C16	1.383897
C15	H27	1.083307
C15	C16	1.387872
C16	H28	1.081923
C21	H32	1.095155
C21	H31	1.090457
C21	H30	1.092818
C22	H35	1.090738
C22	H34	1.089915
C22	H33	1.087279

Total SCF energy

	Value	Units
Total Energy	-1781.63863439	Eh
Nuclear Repulsion	2157.34802535	Eh
Electronic Energy	-3938.98665974	Eh
One Electron Energy	-6757.78631122	Eh
Two Electron Energy	2818.79965149	Eh
Potential Energy	-3558.10798701	Eh
Kinetic Energy	1776.46935262	Eh
Virial Ratio	2.00290986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.17438	-8.39415	1.78023
y	-7.25354	3.69578	-3.55776
z	-1.22080	-0.62357	-1.84437
μ [Debye]			11.14588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.63863439	Eh
Dispersion correction	-0.01936049	Eh
Final Single Point Energy	-1781.65799488	Eh
Nuclear Repulsion	2157.34802535	Eh

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