thiophanate_CONF36_octanol

Title:	thiophanate_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467398
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
thiophanate_CONF36_octanol
S	0.842178	3.046715	-0.451934
S	-1.001967	-3.036162	0.004885
O	1.075469	-0.200148	-2.905079
O	2.678888	-1.030776	2.204548
O	2.028873	-0.080284	-0.882959
O	0.919025	0.354027	2.378462
N	-1.478384	1.925383	0.046650
N	-1.264136	-0.627661	1.152226
N	-0.126944	0.641204	-1.252425
N	0.728747	-1.737523	1.460689
C	-2.559378	1.033542	-0.005498
C	-2.466275	-0.259955	0.528960
C	-3.779026	1.460837	-0.524030
C	-3.574671	-1.097792	0.513505
C	-4.881174	0.621875	-0.537204
C	-4.775286	-0.663695	-0.025697
C	-0.260952	1.751154	-0.580075
C	-0.535170	-1.716383	0.904556
C	1.071475	0.146790	-1.603756
C	1.415210	-0.698027	2.038481
C	2.246565	-0.815705	-3.435155
C	3.566778	-0.049420	2.772554
C	3.348804	0.178027	-3.732178
C	4.018798	0.976737	1.760188
H	-3.851710	2.461787	-0.931708
H	-3.501382	-2.085150	0.945154
H	-1.697010	2.880669	0.283192
H	-0.782274	0.123994	1.642358
H	-5.818109	0.970708	-0.951774
H	-5.630494	-1.326734	-0.028590
H	1.262607	-2.563645	1.225903
H	1.915818	-1.290668	-4.359492
H	2.602106	-1.607931	-2.772663
H	4.412327	-0.635172	3.129314
H	3.098196	0.419882	3.638714
H	2.995954	0.977186	-4.385552
H	3.754705	0.628503	-2.827295
H	4.166444	-0.330893	-4.245168
H	4.507917	0.506286	0.907228
H	3.201670	1.598425	1.394212
H	4.747159	1.633446	2.237927

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
S1	C17	1.706398
S2	C18	1.664068
O3	C21	1.425257
O3	C19	1.346783
O4	C22	1.440152
O4	C20	1.317263
O5	C19	1.219722
O6	C20	1.211860
N7	H27	1.008127
N7	C11	1.402372
N7	C17	1.380319
N8	C18	1.333434
N8	H28	1.018531
N8	C12	1.403142
N9	C17	1.304608
N9	C19	1.343163
N10	C18	1.381020
N10	C20	1.373181
N10	H31	1.011241
C11	C13	1.392479
C11	C12	1.402657
C12	C14	1.389515
C13	C15	1.385193
C13	H25	1.083229
C14	C16	1.385877
C14	H26	1.080078
C15	H29	1.082312
C15	C16	1.387639
C16	H30	1.082132
C21	H33	1.092212
C21	H32	1.090588
C21	C23	1.513492
C22	C24	1.510697
C22	H35	1.090893
C22	H34	1.088731
C23	H37	1.089265
C23	H36	1.090897
C23	H38	1.091189
C24	H39	1.090001
C24	H41	1.090876
C24	H40	1.090015

Solvation input


CPCM Dielectric	-0.10795823Eh
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	-1860.37437569	Eh
Nuclear Repulsion	2536.49606917	Eh
Electronic Energy	-4396.87044486	Eh
One Electron Energy	-7625.69703094	Eh
Two Electron Energy	3228.82658608	Eh
Potential Energy	-3715.03120441	Eh
Kinetic Energy	1854.65682873	Eh
Virial Ratio	2.00308281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.45657	-14.95264	-0.49607
y	2.17328	-3.77289	-1.59961
z	-4.31098	6.07078	1.75980
μ [Debye]			6.17492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.37437569	Eh
Dispersion correction	-0.02453214	Eh
Final Single Point Energy	-1860.39890782	Eh
CPCM Dielectric	-0.10795823	Eh
Nuclear Repulsion	2536.49606917	Eh

Report data

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