thiophanate_CONF52_octanol

Title:	thiophanate_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396501
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF52_octanol
S	0.176694	-0.902141	-2.500201
S	-3.411918	-2.002307	-0.227877
O	2.935341	2.666755	-0.976858
O	-2.442730	2.612432	0.195063
O	3.084331	0.960355	0.477530
O	-0.578835	1.455009	0.683664
N	1.584532	-1.150893	-0.261927
N	-1.009232	-1.205521	0.660903
N	1.864712	0.806871	-1.457654
N	-2.583074	0.420401	0.259214
C	0.984828	-2.388034	0.069940
C	-0.329320	-2.425677	0.550895
C	1.736968	-3.549856	0.000858
C	-0.869919	-3.640065	0.953908
C	1.187716	-4.760983	0.392631
C	-0.114824	-4.800336	0.866337
C	1.256643	-0.422984	-1.334344
C	-2.251427	-0.922081	0.258110
C	2.670549	1.450386	-0.550109
C	-1.758963	1.508902	0.405138
C	3.759012	3.514333	-0.152933
C	-1.766042	3.877595	0.323153
C	2.966106	4.177524	0.947303
C	-1.646531	4.316692	1.761431
H	2.753192	-3.499053	-0.368609
H	-1.873162	-3.677857	1.349857
H	2.311872	-0.797034	0.353457
H	-0.422433	-0.398351	0.862740
H	1.776997	-5.666083	0.330870
H	-0.549766	-5.738037	1.186394
H	1.588826	1.325197	-2.281572
H	-3.544164	0.605728	0.003300
H	4.153589	4.255781	-0.845279
H	4.601259	2.945697	0.243372
H	-2.391598	4.567620	-0.239271
H	-0.794030	3.830831	-0.168842
H	3.619300	4.868686	1.481602
H	2.132712	4.754600	0.545628
H	2.578617	3.461616	1.671662
H	-2.621459	4.355488	2.247460
H	-0.990636	3.668918	2.342042
H	-1.224449	5.322091	1.786345

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	1.659851
S2	C18	1.658255
O3	C21	1.440720
O3	C19	1.315972
O4	C22	1.440469
O4	C20	1.315085
O5	C19	1.211358
O6	C20	1.213748
N7	C11	1.414319
N7	C17	1.336952
N7	H27	1.016335
N8	H28	1.018133
N8	C18	1.336274
N8	C12	1.401129
N9	H31	1.011739
N9	C17	1.377496
N9	C19	1.373726
N10	H32	1.011698
N10	C18	1.382841
N10	C20	1.373058
C11	C13	1.385755
C11	C12	1.399900
C12	C14	1.389030
C13	H25	1.082496
C13	C15	1.386359
C14	H26	1.079213
C14	C16	1.387107
C15	H29	1.081791
C15	C16	1.386563
C16	H30	1.082079
C21	H34	1.090772
C21	H33	1.088476
C21	C23	1.509649
C22	H36	1.090437
C22	H35	1.088015
C22	C24	1.508553
C23	H37	1.090799
C23	H38	1.090369
C23	H39	1.089664
C24	H42	1.090688
C24	H40	1.090052
C24	H41	1.089458

Solvation input


CPCM Dielectric	-0.03849216Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.86429225	Eh
Nuclear Repulsion	2502.16262116	Eh
Electronic Energy	-4363.02691341	Eh
One Electron Energy	-7529.59243953	Eh
Two Electron Energy	3166.56552612	Eh
Potential Energy	-3715.96546613	Eh
Kinetic Energy	1855.10117388	Eh
Virial Ratio	2.00310663
Dispersion correction	-0.023251771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.48730	-7.35685	2.13045
y	23.35096	-19.90459	3.44637
z	11.21249	-9.71745	1.49504
μ [Debye]			10.97735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86429225	Eh
Final Single Point Energy	-1860.88754402
CPCM Dielectric	-0.03849216	Eh
Nuclear Repulsion	2502.16262116	Eh
Dispersion correction	-0.023251771	Eh

Report data

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