thiophanate-methyl_CONF20_gas

Title:	thiophanate-methyl_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467378
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_CONF20_gas
S	0.249039	0.134945	-1.833422
S	-1.861288	-3.467243	-0.791490
O	3.280359	2.825174	0.764068
O	2.677569	-2.278383	-0.608911
O	1.205099	2.985227	1.570548
O	1.660727	-1.252526	1.106148
N	-0.464815	1.304929	0.436511
N	-1.008286	-1.408162	0.708174
N	1.727185	1.676722	-0.295063
N	0.582945	-2.853170	-0.126197
C	-1.781747	0.830176	0.367829
C	-2.087513	-0.532958	0.529216
C	-2.827936	1.738361	0.261143
C	-3.409976	-0.950161	0.558128
C	-4.148838	1.319571	0.288732
C	-4.437334	-0.027322	0.430346
C	0.535187	1.110265	-0.489436
C	-0.754217	-2.504146	-0.021352
C	1.962312	2.498160	0.727093
C	1.651928	-2.033822	0.188287
C	3.674161	3.715373	1.774362
C	3.702826	-1.281714	-0.593880
H	-2.586201	2.785445	0.130689
H	-3.628203	-1.999284	0.684551
H	-0.254101	2.033320	1.118206
H	-0.181105	-0.947464	1.082872
H	-4.946918	2.044499	0.190745
H	-5.464360	-0.368447	0.451792
H	0.732728	-3.538538	-0.850400
H	3.185175	4.690217	1.694666
H	3.482663	3.330037	2.779293
H	4.748854	3.854713	1.653265
H	4.242328	-1.280724	0.353933
H	4.381424	-1.554961	-1.397943
H	3.280904	-0.291016	-0.775416

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	1.685060
S2	C18	1.657189
O3	C19	1.358511
O3	C21	1.402936
O4	C22	1.429939
O4	C20	1.321845
O5	C19	1.233703
O6	C20	1.205392
N7	C17	1.376690
N7	H25	1.019638
N7	C11	1.401577
N8	H26	1.018268
N8	C18	1.340873
N8	C12	1.400978
N9	C17	1.333984
N9	C19	1.332234
N10	C20	1.383097
N10	H29	1.008283
N10	C18	1.385934
C11	C13	1.389494
C11	C12	1.406298
C12	C14	1.387012
C13	C15	1.385976
C13	H23	1.082515
C14	C16	1.386876
C14	H24	1.079011
C15	C16	1.384704
C15	H27	1.082614
C16	H28	1.082409
C21	H32	1.090433
C21	H31	1.093180
C21	H30	1.093517
C22	H35	1.091996
C22	H34	1.087049
C22	H33	1.090602

Total SCF energy

	Value	Units
Total Energy	-1781.63809400	Eh
Nuclear Repulsion	2203.07484682	Eh
Electronic Energy	-3984.71294082	Eh
One Electron Energy	-6850.50141525	Eh
Two Electron Energy	2865.78847443	Eh
Potential Energy	-3558.12599127	Eh
Kinetic Energy	1776.48789727	Eh
Virial Ratio	2.00289909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.27318	-6.04647	0.22670
y	9.51486	-9.75562	-0.24076
z	5.84071	-4.47292	1.36779
μ [Debye]			3.57682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.638094	Eh
Dispersion correction	-0.02018764	Eh
Final Single Point Energy	-1781.65828164	Eh
Nuclear Repulsion	2203.07484682	Eh

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