thiophanate-methyl_CONF4_gas

Title:	thiophanate-methyl_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396635
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_CONF4_gas
S	0.446948	-0.242502	2.517634
S	-0.427775	-0.284081	-2.510867
O	3.691370	2.515713	0.395352
O	-3.701935	2.489797	-0.455032
O	3.323376	0.719154	-0.899573
O	-3.333253	0.715038	0.869326
N	1.425847	-0.922051	0.138598
N	-1.414376	-0.926509	-0.124338
N	2.159921	1.071387	1.047238
N	-2.157105	1.044620	-1.073561
C	0.698557	-2.129202	0.097059
C	-0.685469	-2.131476	-0.057744
C	1.382788	-3.331446	0.166577
C	-1.368764	-3.335595	-0.100414
C	0.697031	-4.534728	0.108151
C	-0.682056	-4.536615	-0.014484
C	1.367237	-0.061198	1.155871
C	-1.356040	-0.084347	-1.157198
C	3.085635	1.376855	0.082476
C	-3.092083	1.359229	-0.120874
C	4.693138	2.968038	-0.508525
C	-4.714482	2.948026	0.433746
H	2.458185	-3.316877	0.283980
H	-2.444217	-3.324656	-0.217920
H	1.986147	-0.678685	-0.672740
H	-1.984472	-0.673683	0.677201
H	1.241301	-5.467309	0.169212
H	-1.225737	-5.470703	-0.054220
H	2.075147	1.693189	1.837256
H	-2.070804	1.653625	-1.873333
H	5.513930	2.255118	-0.584774
H	4.285636	3.144143	-1.503681
H	5.061990	3.902433	-0.095660
H	-4.315924	3.144486	1.428577
H	-5.088581	3.871886	0.002451
H	-5.529269	2.229095	0.516012

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	1.653542
S2	C18	1.653478
O3	C19	1.327330
O3	C21	1.423071
O4	C20	1.327315
O4	C22	1.423078
O5	C19	1.205617
O6	C20	1.205670
N7	H25	1.015595
N7	C11	1.409925
N7	C17	1.333922
N8	C18	1.333956
N8	C12	1.409853
N8	H26	1.015576
N9	C19	1.371504
N9	H29	1.008936
N9	C17	1.386686
N10	H30	1.008945
N10	C20	1.371414
N10	C18	1.386819
C11	C13	1.385062
C11	C12	1.392658
C12	C14	1.385141
C13	H23	1.081885
C13	C15	1.386205
C14	C16	1.386146
C14	H24	1.081909
C15	H27	1.081511
C15	C16	1.384530
C16	H28	1.081521
C21	H33	1.086095
C21	H32	1.089682
C21	H31	1.089848
C22	H35	1.086040
C22	H34	1.089557
C22	H36	1.089728

Total SCF energy

	Value	Units
Total Energy	-1782.19015793	Eh
Nuclear Repulsion	2155.81576630	Eh
Electronic Energy	-3938.00592423	Eh
One Electron Energy	-6733.13727786	Eh
Two Electron Energy	2795.13135364	Eh
Potential Energy	-3559.16482612	Eh
Kinetic Energy	1776.97466820	Eh
Virial Ratio	2.00293504
Dispersion correction	-0.018353002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06427	0.04994	-0.01433
y	4.62627	-3.44989	1.17638
z	-0.06604	0.04789	-0.01814
μ [Debye]			2.99070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.19015793	Eh
Final Single Point Energy	-1782.20851093
Nuclear Repulsion	2155.8157663	Eh
Dispersion correction	-0.018353002	Eh

Report data

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