thiophanate-methyl_CONF13_gas

Title:	thiophanate-methyl_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396640
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_CONF13_gas
S	3.211792	-1.143844	1.687792
S	-3.236951	-1.174195	-1.659205
O	2.792600	3.085003	-0.441525
O	-2.755953	3.076653	0.411382
O	1.174360	1.736248	-1.213241
O	-1.134785	1.726144	1.173181
N	1.343145	-0.755491	-0.187835
N	-1.329218	-0.770669	0.175467
N	2.760487	1.001483	0.274809
N	-2.756771	0.980763	-0.270132
C	0.708598	-2.006564	-0.067571
C	-0.683830	-2.014741	0.048338
C	1.406970	-3.204678	-0.121310
C	-1.368049	-3.221490	0.096006
C	0.718715	-4.403167	-0.067723
C	-0.665232	-4.411269	0.036208
C	2.377236	-0.309072	0.537889
C	-2.378931	-0.331977	-0.531997
C	2.148560	1.929363	-0.525019
C	-2.121016	1.916589	0.501272
C	2.280274	4.156986	-1.223039
C	-2.209146	4.158816	1.154884
H	2.482893	-3.190891	-0.209628
H	-2.443884	-3.221556	0.185098
H	0.914201	-0.086315	-0.821873
H	-0.892614	-0.095433	0.798117
H	1.266312	-5.334600	-0.113644
H	-1.201981	-5.349224	0.077706
H	3.553330	1.299406	0.823459
H	-3.559816	1.275693	-0.805581
H	2.303279	3.924474	-2.287152
H	1.258080	4.405860	-0.938610
H	2.929355	5.004059	-1.022269
H	-1.192867	4.389163	0.834937
H	-2.854222	5.009255	0.955050
H	-2.202867	3.949078	2.224130

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	1.647909
S2	C18	1.648068
O3	C19	1.325618
O3	C21	1.422107
O4	C20	1.325509
O4	C22	1.422276
O5	C19	1.208308
O6	C20	1.208463
N7	C11	1.407941
N7	H25	1.016756
N7	C17	1.339892
N8	H26	1.016986
N8	C12	1.407268
N8	C18	1.339721
N9	C19	1.369358
N9	H29	1.009146
N9	C17	1.390556
N10	C20	1.369313
N10	H30	1.009243
N10	C18	1.390907
C11	C13	1.387836
C11	C12	1.397268
C12	C14	1.388046
C13	H23	1.079630
C13	C15	1.383092
C14	H24	1.079518
C14	C16	1.383149
C15	H27	1.081452
C15	C16	1.387868
C16	H28	1.081472
C21	H32	1.089825
C21	H31	1.089462
C21	H33	1.085886
C22	H35	1.085957
C22	H36	1.089641
C22	H34	1.090068

Total SCF energy

	Value	Units
Total Energy	-1782.18950958	Eh
Nuclear Repulsion	2150.93493236	Eh
Electronic Energy	-3933.12444195	Eh
One Electron Energy	-6722.52700755	Eh
Two Electron Energy	2789.40256560	Eh
Potential Energy	-3559.15037929	Eh
Kinetic Energy	1776.96086971	Eh
Virial Ratio	2.00294246
Dispersion correction	-0.018373834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20082	-0.17176	0.02906
y	11.25271	-8.79563	2.45708
z	-0.18509	0.15694	-0.02814
μ [Debye]			6.24625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.18950958	Eh
Final Single Point Energy	-1782.20788342
Nuclear Repulsion	2150.93493236	Eh
Dispersion correction	-0.018373834	Eh

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