thiophanate-methyl_CONF3_gas

Title:	thiophanate-methyl_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396636
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_CONF3_gas
S	0.452623	-0.227757	2.509707
S	-0.468217	-0.198609	-2.504854
O	3.791401	2.475323	0.462671
O	-3.780318	2.496158	-0.406590
O	3.381849	0.712265	-0.864787
O	-3.356267	0.728454	0.910029
N	1.426488	-0.885423	0.121479
N	-1.420711	-0.874205	-0.114262
N	2.205080	1.070680	1.072359
N	-2.197240	1.097089	-1.036160
C	0.692113	-2.086945	0.058916
C	-0.693429	-2.081499	-0.079005
C	1.373186	-3.293180	0.087653
C	-1.380990	-3.282489	-0.141718
C	0.683245	-4.492476	0.005961
C	-0.697696	-4.487508	-0.095208
C	1.381965	-0.042916	1.154741
C	-1.382331	-0.020685	-1.138610
C	3.153070	1.361797	0.125159
C	-3.137569	1.381961	-0.079225
C	4.817412	2.908150	-0.423606
C	-4.798612	2.924428	0.490537
H	2.450291	-3.285223	0.190060
H	-2.457907	-3.264950	-0.244374
H	2.005596	-0.643085	-0.676697
H	-1.979246	-0.633903	0.698996
H	1.225749	-5.427656	0.034897
H	-1.245013	-5.418585	-0.151707
H	2.129268	1.681089	1.872161
H	-2.128656	1.712898	-1.832470
H	4.427057	3.111495	-1.420300
H	5.211411	3.823988	0.007068
H	5.615538	2.170304	-0.501484
H	-5.592071	2.182394	0.578206
H	-4.398243	3.131145	1.482800
H	-5.202132	3.837833	0.063254

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	1.653413
S2	C18	1.653446
O3	C19	1.327148
O3	C21	1.423209
O4	C20	1.327301
O4	C22	1.423086
O5	C19	1.205912
O6	C20	1.205622
N7	C17	1.333953
N7	H25	1.015470
N7	C11	1.409566
N8	H26	1.015428
N8	C12	1.409873
N8	C18	1.333888
N9	C19	1.371358
N9	H29	1.008975
N9	C17	1.387228
N10	H30	1.008977
N10	C20	1.371530
N10	C18	1.387080
C11	C13	1.385528
C11	C12	1.392400
C12	C14	1.385298
C13	H23	1.081992
C13	C15	1.386003
C14	C16	1.386046
C14	H24	1.081941
C15	H27	1.081531
C15	C16	1.384651
C16	H28	1.081505
C21	H32	1.086036
C21	H31	1.089553
C21	H33	1.089719
C22	H36	1.086144
C22	H35	1.089777
C22	H34	1.089898

Total SCF energy

	Value	Units
Total Energy	-1782.19006150	Eh
Nuclear Repulsion	2151.96633045	Eh
Electronic Energy	-3934.15639195	Eh
One Electron Energy	-6725.44831904	Eh
Two Electron Energy	2791.29192710	Eh
Potential Energy	-3559.16265896	Eh
Kinetic Energy	1776.97259746	Eh
Virial Ratio	2.00293615
Dispersion correction	-0.018268921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04107	-0.02289	0.01818
y	4.32580	-3.19350	1.13229
z	0.01614	-0.00343	0.01272
μ [Debye]			2.87861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.1900615	Eh
Final Single Point Energy	-1782.20833042
Nuclear Repulsion	2151.96633045	Eh
Dispersion correction	-0.018268921	Eh

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