thiophanate_CONF134_octanol

Title:	thiophanate_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396544
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_CONF134_octanol
S	0.170436	-0.784891	-2.402759
S	-3.361251	-2.130680	-0.268901
O	3.191346	2.615515	-0.965280
O	-2.638954	2.503930	0.410051
O	3.309588	0.878568	0.455341
O	-0.730278	1.420799	0.881504
N	1.591785	-1.091056	-0.181419
N	-1.019914	-1.256941	0.707559
N	1.907722	0.871831	-1.358185
N	-2.661383	0.307394	0.328019
C	1.022636	-2.353334	0.107758
C	-0.293135	-2.446885	0.574983
C	1.810354	-3.489312	0.008963
C	-0.796797	-3.688514	0.941955
C	1.296330	-4.727917	0.359617
C	-0.006238	-4.821743	0.825745
C	1.271989	-0.346438	-1.243845
C	-2.264601	-1.015715	0.284805
C	2.850835	1.421447	-0.525674
C	-1.902019	1.425289	0.567077
C	4.172331	3.361570	-0.218615
C	-2.022839	3.785093	0.642051
C	3.571525	4.048930	0.983451
C	-3.076212	4.836947	0.411963
H	2.826976	-3.396942	-0.351293
H	-1.800444	-3.767348	1.330799
H	2.333868	-0.757389	0.428015
H	-0.470527	-0.433304	0.944556
H	1.912762	-5.612565	0.272578
H	-0.411931	-5.782003	1.115796
H	1.627325	1.414023	-2.165103
H	-3.622627	0.457942	0.050838
H	4.547794	4.092423	-0.932480
H	5.001867	2.710804	0.060409
H	-1.182704	3.913610	-0.042380
H	-1.643293	3.826282	1.664429
H	3.214837	3.343092	1.732677
H	4.338105	4.667970	1.451472
H	2.746906	4.702550	0.698171
H	-3.453455	4.814169	-0.610565
H	-3.916396	4.723632	1.097374
H	-2.637728	5.820015	0.582981

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	1.657933
S2	C18	1.659029
O3	C21	1.440985
O3	C19	1.317194
O4	C20	1.315750
O4	C22	1.440417
O5	C19	1.211430
O6	C20	1.213203
N7	C11	1.414532
N7	C17	1.336216
N7	H27	1.016578
N8	C18	1.336472
N8	C12	1.400625
N8	H28	1.018023
N9	H31	1.011786
N9	C17	1.378916
N9	C19	1.372813
N10	H32	1.011674
N10	C18	1.381999
N10	C20	1.372396
C11	C13	1.385895
C11	C12	1.399394
C12	C14	1.389240
C13	H25	1.082514
C13	C15	1.386117
C14	C16	1.386613
C14	H26	1.079223
C15	H29	1.081742
C15	C16	1.386637
C16	H30	1.082042
C21	H34	1.090633
C21	H33	1.088449
C21	C23	1.509435
C22	H36	1.091333
C22	H35	1.091233
C22	C24	1.506297
C23	H38	1.090825
C23	H39	1.090229
C23	H37	1.089391
C24	H42	1.089926
C24	H40	1.090135
C24	H41	1.090201

Solvation input


CPCM Dielectric	-0.03876884Eh
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	-1860.86531330	Eh
Nuclear Repulsion	2467.04867764	Eh
Electronic Energy	-4327.91399094	Eh
One Electron Energy	-7459.43685054	Eh
Two Electron Energy	3131.52285961	Eh
Potential Energy	-3715.96885967	Eh
Kinetic Energy	1855.10354637	Eh
Virial Ratio	2.00310590
Dispersion correction	-0.021686075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.94378	-5.84449	2.09929
y	24.05207	-20.66953	3.38254
z	8.24580	-6.76648	1.47932
μ [Debye]			10.79500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8653133	Eh
Final Single Point Energy	-1860.88699937
CPCM Dielectric	-0.03876884	Eh
Nuclear Repulsion	2467.04867764	Eh
Dispersion correction	-0.021686075	Eh

Report data

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