thiophanate_CONF58_octanol

Title:	thiophanate_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467400
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_CONF58_octanol
S	0.473864	3.420452	-0.386526
S	-0.764988	-2.999393	-0.233124
O	0.950886	-0.079497	-2.850611
O	2.930333	-0.718448	1.661588
O	2.093521	0.666497	-1.072739
O	1.071042	0.458821	2.110875
N	-1.619274	1.961816	0.170335
N	-1.114706	-0.655551	1.024149
N	-0.197752	0.929293	-1.268632
N	0.987930	-1.588855	1.086044
C	-2.614973	0.974486	0.099071
C	-2.383306	-0.346155	0.513084
C	-3.895929	1.338410	-0.306874
C	-3.423125	-1.268435	0.495136
C	-4.928438	0.415711	-0.322468
C	-4.687758	-0.892420	0.071302
C	-0.429972	1.987835	-0.526310
C	-0.325575	-1.668829	0.665328
C	1.027811	0.561236	-1.660806
C	1.629298	-0.516146	1.657719
C	2.125657	-0.705274	-3.355342
C	3.777245	0.369653	2.077953
C	2.378645	-2.058922	-2.727146
C	3.900402	0.473163	3.578974
H	-4.073313	2.359763	-0.621401
H	-3.246216	-2.277533	0.836109
H	-1.919778	2.863329	0.508413
H	-0.650358	0.111452	1.508106
H	-5.916146	0.718375	-0.645227
H	-5.488167	-1.620636	0.068499
H	1.567577	-2.353044	0.764982
H	2.996451	-0.055663	-3.243888
H	1.944077	-0.820898	-4.425012
H	3.420893	1.301981	1.637375
H	4.741583	0.137047	1.629402
H	1.515986	-2.716331	-2.841567
H	3.228073	-2.535671	-3.219555
H	2.611628	-1.982398	-1.664919
H	4.644278	1.235545	3.815192
H	2.965999	0.766169	4.055589
H	4.238477	-0.465730	4.018663

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	1.699662
S2	C18	1.664542
O3	C21	1.423530
O3	C19	1.353548
O4	C20	1.316675
O4	C22	1.440341
O5	C19	1.221737
O6	C20	1.211429
N7	H27	1.008625
N7	C11	1.404035
N7	C17	1.378561
N8	C12	1.402234
N8	H28	1.018885
N8	C18	1.333496
N9	C17	1.313575
N9	C19	1.338384
N10	C20	1.374362
N10	H31	1.011462
N10	C18	1.381555
C11	C13	1.392150
C11	C12	1.403271
C12	C14	1.390017
C13	C15	1.384807
C13	H25	1.083307
C14	C16	1.385756
C14	H26	1.079740
C15	H29	1.082287
C15	C16	1.387151
C16	H30	1.082109
C21	H32	1.092107
C21	C23	1.513604
C21	H33	1.091116
C22	C24	1.509618
C22	H34	1.091023
C22	H35	1.088692
C23	H38	1.090167
C23	H37	1.091460
C23	H36	1.090623
C24	H39	1.091044
C24	H40	1.089093
C24	H41	1.090478

Solvation input


CPCM Dielectric	-0.10918784Eh
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	-1860.37331570	Eh
Nuclear Repulsion	2545.30481852	Eh
Electronic Energy	-4405.67813422	Eh
One Electron Energy	-7642.79636579	Eh
Two Electron Energy	3237.11823156	Eh
Potential Energy	-3715.02342552	Eh
Kinetic Energy	1854.65010983	Eh
Virial Ratio	2.00308587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.14035	-12.46639	-0.32605
y	-5.28388	2.87074	-2.41315
z	2.18784	-0.12845	2.05939
μ [Debye]			8.10617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.3733157	Eh
Dispersion correction	-0.02504786	Eh
Final Single Point Energy	-1860.39836356	Eh
CPCM Dielectric	-0.10918784	Eh
Nuclear Repulsion	2545.30481852	Eh

Report data

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