thiophanate_CONF188_octanol

Title:	thiophanate_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396526
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_CONF188_octanol
S	0.273998	-0.631145	-2.316634
S	-3.472500	-2.149405	-0.338835
O	3.244114	2.627145	-0.495386
O	-2.763292	2.460633	0.432446
O	3.260109	0.809915	0.819551
O	-0.846817	1.382860	0.890610
N	1.539556	-1.081839	-0.024231
N	-1.128050	-1.303433	0.664386
N	1.958011	0.935506	-1.065425
N	-2.774605	0.267029	0.330188
C	0.956745	-2.358456	0.148607
C	-0.389342	-2.482941	0.513582
C	1.759318	-3.482980	0.040749
C	-0.905310	-3.748545	0.766243
C	1.233442	-4.743205	0.275923
C	-0.098700	-4.868919	0.637895
C	1.300099	-0.275032	-1.062290
C	-2.373641	-1.053199	0.249239
C	2.864423	1.416376	-0.152034
C	-2.019016	1.386263	0.579125
C	4.248150	3.271809	0.313086
C	-2.150214	3.749334	0.625374
C	4.503646	4.632258	-0.279661
C	-3.212387	4.790401	0.386055
H	2.798334	-3.362605	-0.238191
H	-1.932110	-3.859379	1.077260
H	2.254013	-0.798388	0.641545
H	-0.585542	-0.484371	0.931148
H	1.862758	-5.617688	0.180479
H	-0.518322	-5.845841	0.838416
H	1.732816	1.530478	-1.852000
H	-3.736879	0.419040	0.057486
H	5.156211	2.666543	0.310724
H	3.892182	3.353392	1.341346
H	-1.321959	3.864961	-0.075572
H	-1.754651	3.817043	1.640090
H	4.864062	4.565736	-1.306308
H	3.610522	5.256707	-0.261169
H	5.271428	5.133299	0.309706
H	-2.775126	5.779551	0.519872
H	-3.609252	4.736822	-0.627564
H	-4.038408	4.694007	1.090495

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	1.659240
S2	C18	1.659816
O3	C19	1.314541
O3	C21	1.441287
O4	C20	1.315193
O4	C22	1.440082
O5	C19	1.211751
O6	C20	1.212883
N7	C11	1.413963
N7	C17	1.336355
N7	H27	1.016883
N8	H28	1.018008
N8	C18	1.336586
N8	C12	1.399882
N9	C19	1.373718
N9	C17	1.377774
N9	H31	1.011635
N10	H32	1.011655
N10	C18	1.382146
N10	C20	1.373160
C11	C13	1.385753
C11	C12	1.400233
C12	C14	1.389897
C13	H25	1.082521
C13	C15	1.385648
C14	H26	1.078580
C14	C16	1.386481
C15	H29	1.081605
C15	C16	1.386157
C16	H30	1.081974
C21	H33	1.091296
C21	H34	1.091186
C21	C23	1.505805
C22	H36	1.091193
C22	H35	1.091193
C22	C24	1.506421
C23	H38	1.089931
C23	H37	1.090105
C23	H39	1.089901
C24	H40	1.089735
C24	H41	1.089861
C24	H42	1.089880

Solvation input


CPCM Dielectric	-0.03875363Eh
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	-1860.86597681	Eh
Nuclear Repulsion	2447.24179381	Eh
Electronic Energy	-4308.10777062	Eh
One Electron Energy	-7419.77558415	Eh
Two Electron Energy	3111.66781353	Eh
Potential Energy	-3715.97112208	Eh
Kinetic Energy	1855.10514527	Eh
Virial Ratio	2.00310539
Dispersion correction	-0.021076466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.79035	-7.65969	2.13066
y	24.81709	-21.49873	3.31836
z	5.26105	-3.71249	1.54856
μ [Debye]			10.76873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86597681	Eh
Final Single Point Energy	-1860.88705327
CPCM Dielectric	-0.03875363	Eh
Nuclear Repulsion	2447.24179381	Eh
Dispersion correction	-0.021076466	Eh

Report data

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