thiophanate_CONF192_octanol

Title:	thiophanate_CONF192_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396521
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_CONF192_octanol
S	2.965093	-1.557065	1.914039
S	-3.007354	-1.579339	-1.883379
O	2.715311	2.668303	-0.262013
O	-2.709555	2.663349	0.253789
O	1.172521	1.301852	-1.148498
O	-1.146228	1.303220	1.113128
N	1.341263	-1.200103	-0.173650
N	-1.345095	-1.206580	0.172122
N	2.667360	0.581381	0.436979
N	-2.681055	0.570052	-0.427812
C	0.695566	-2.446754	-0.060178
C	-0.695009	-2.450265	0.057829
C	1.390690	-3.647493	-0.117355
C	-1.383558	-3.654914	0.115870
C	0.699405	-4.845189	-0.058177
C	-0.685484	-4.848692	0.056862
C	2.270857	-0.722514	0.658716
C	-2.290303	-0.736350	-0.646767
C	2.101336	1.513746	-0.398579
C	-2.092393	1.509862	0.383501
C	2.230117	3.781477	-1.038459
C	-2.207555	3.781130	1.012818
C	3.103307	4.968263	-0.727798
C	-3.091644	4.964260	0.719849
H	2.466363	-3.639689	-0.220789
H	-2.459095	-3.653504	0.220215
H	0.956893	-0.545240	-0.851618
H	-0.948881	-0.544288	0.836042
H	1.243470	-5.779009	-0.107605
H	-1.224677	-5.785309	0.107021
H	3.406966	0.898912	1.050153
H	-3.433728	0.883183	-1.027270
H	1.190000	3.979063	-0.772335
H	2.272135	3.531951	-2.099825
H	-1.175256	3.980232	0.718887
H	-2.221301	3.536224	2.075973
H	2.736672	5.829644	-1.286322
H	3.077690	5.223966	0.331645
H	4.138700	4.797250	-1.022504
H	-2.714279	5.828413	1.266718
H	-3.092750	5.216849	-0.340601
H	-4.118968	4.790873	1.040253

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	1.659601
S2	C18	1.659519
O3	C19	1.314769
O3	C21	1.441332
O4	C22	1.441376
O4	C20	1.314628
O5	C19	1.212425
O6	C20	1.212553
N7	C11	1.408524
N7	H27	1.017952
N7	C17	1.336065
N8	H28	1.018040
N8	C18	1.336081
N8	C12	1.407987
N9	C17	1.380769
N9	H31	1.011843
N9	C19	1.373989
N10	H32	1.011888
N10	C18	1.381056
N10	C20	1.374043
C11	C13	1.388611
C11	C12	1.395578
C12	C14	1.388758
C13	C15	1.384143
C13	H25	1.080663
C14	H26	1.080588
C14	C16	1.384159
C15	H29	1.081882
C15	C16	1.389663
C16	H30	1.081895
C21	H33	1.091653
C21	H34	1.091113
C21	C23	1.505799
C22	H36	1.091085
C22	H35	1.091640
C22	C24	1.505736
C23	H38	1.090165
C23	H37	1.090114
C23	H39	1.090016
C24	H41	1.090118
C24	H40	1.090060
C24	H42	1.090008

Solvation input


CPCM Dielectric	-0.03803124Eh
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	-1860.86624358	Eh
Nuclear Repulsion	2445.62209319	Eh
Electronic Energy	-4306.48833677	Eh
One Electron Energy	-7415.72439243	Eh
Two Electron Energy	3109.23605566	Eh
Potential Energy	-3715.96971948	Eh
Kinetic Energy	1855.10347589	Eh
Virial Ratio	2.00310644
Dispersion correction	-0.021352221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11557	-0.09614	0.01943
y	26.82188	-23.17836	3.64351
z	-0.06958	0.05267	-0.01691
μ [Debye]			9.26131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86624358	Eh
Final Single Point Energy	-1860.8875958
CPCM Dielectric	-0.03803124	Eh
Nuclear Repulsion	2445.62209319	Eh
Dispersion correction	-0.021352221	Eh

Report data

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