thiophanate_CONF205_octanol

Title:	thiophanate_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396514
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_CONF205_octanol
S	2.833056	-1.536543	1.553174
S	-2.519078	-1.770092	2.352702
O	2.975401	2.679071	-0.665277
O	-3.232672	2.548823	0.484773
O	1.316822	1.448060	-1.543671
O	-1.874895	1.384533	-0.876269
N	1.236937	-1.042998	-0.523609
N	-1.474819	-1.127115	-0.020335
N	2.691417	0.634367	0.101711
N	-2.765528	0.467388	1.026147
C	0.588815	-2.295545	-0.458724
C	-0.781362	-2.339812	-0.202108
C	1.288137	-3.471574	-0.698294
C	-1.440816	-3.563925	-0.191501
C	0.631541	-4.688688	-0.663197
C	-0.734138	-4.733161	-0.409797
C	2.197627	-0.638276	0.309956
C	-2.216719	-0.800372	1.040283
C	2.246833	1.590053	-0.778495
C	-2.564173	1.477034	0.117362
C	2.636640	3.803934	-1.500607
C	-3.085678	3.751154	-0.296485
C	3.652021	4.885621	-1.240934
C	-1.829679	4.506024	0.065532
H	2.347256	-3.426066	-0.911415
H	-2.506443	-3.595886	-0.014852
H	0.913284	-0.368896	-1.213458
H	-1.337740	-0.396628	-0.715772
H	1.182733	-5.601433	-0.846478
H	-1.255075	-5.681368	-0.395971
H	3.448325	0.891182	0.722103
H	-3.342980	0.677488	1.830032
H	1.628458	4.144051	-1.255507
H	2.650739	3.498889	-2.548323
H	-3.971306	4.334775	-0.052784
H	-3.123157	3.514687	-1.360427
H	3.649779	5.203344	-0.198063
H	4.659850	4.566643	-1.507960
H	3.404706	5.752996	-1.853204
H	-1.797360	4.736422	1.130764
H	-0.924767	3.959901	-0.201945
H	-1.818767	5.451240	-0.478673

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	1.660194
S2	C18	1.659585
O3	C19	1.315139
O3	C21	1.441476
O4	C20	1.315528
O4	C22	1.441378
O5	C19	1.212673
O6	C20	1.212833
N7	C11	1.411788
N7	C17	1.334749
N7	H27	1.017377
N8	C18	1.334948
N8	H28	1.017858
N8	C12	1.408743
N9	C17	1.380875
N9	H31	1.011805
N9	C19	1.373227
N10	H32	1.011842
N10	C18	1.381523
N10	C20	1.373251
C11	C13	1.389061
C11	C12	1.394703
C12	C14	1.390484
C13	H25	1.081307
C13	C15	1.383371
C14	C16	1.383532
C14	H26	1.080642
C15	H29	1.081900
C15	C16	1.389701
C16	H30	1.081972
C21	H33	1.091872
C21	H34	1.091311
C21	C23	1.506146
C22	H35	1.088274
C22	H36	1.090548
C22	C24	1.509443
C23	H37	1.090199
C23	H39	1.090128
C23	H38	1.090307
C24	H40	1.090343
C24	H42	1.090739
C24	H41	1.090257

Solvation input


CPCM Dielectric	-0.04307146Eh
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	-1860.86460394	Eh
Nuclear Repulsion	2432.23204382	Eh
Electronic Energy	-4293.09664776	Eh
One Electron Energy	-7389.33765567	Eh
Two Electron Energy	3096.24100791	Eh
Potential Energy	-3715.95365701	Eh
Kinetic Energy	1855.08905307	Eh
Virial Ratio	2.00311336
Dispersion correction	-0.020854548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.38656	-3.57868	-0.19212
y	25.90330	-22.22862	3.67468
z	-10.45566	7.93669	-2.51896
μ [Debye]			11.33465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86460394	Eh
Final Single Point Energy	-1860.88545849
CPCM Dielectric	-0.04307146	Eh
Nuclear Repulsion	2432.23204382	Eh
Dispersion correction	-0.020854548	Eh

Report data

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