thiophanate_CONF190_octanol

Title:	thiophanate_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396523
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_CONF190_octanol
S	0.750826	-0.532444	2.332050
S	-3.232133	-2.038199	1.279222
O	3.013300	2.674710	-0.376738
O	-2.560836	2.468443	-0.027223
O	2.811788	0.758663	-1.526891
O	-0.887629	1.235522	-0.872081
N	1.546293	-1.157836	-0.123214
N	-1.187223	-1.385676	-0.329498
N	2.074247	0.958800	0.635340
N	-2.653611	0.287360	0.248392
C	0.945444	-2.437694	-0.080446
C	-0.443008	-2.565533	-0.202652
C	1.746822	-3.565285	-0.003302
C	-1.007133	-3.833774	-0.249508
C	1.176599	-4.828782	-0.033092
C	-0.198306	-4.956969	-0.157742
C	1.484710	-0.264478	0.867775
C	-2.286188	-1.041636	0.349666
C	2.651522	1.418183	-0.523400
C	-1.937211	1.337173	-0.271636
C	3.681066	3.310440	-1.485198
C	-1.950732	3.687537	-0.496751
C	3.987162	4.727995	-1.079927
C	-2.836097	4.829012	-0.071030
H	2.818699	-3.445398	0.089154
H	-2.073527	-3.945001	-0.372626
H	2.073033	-0.908644	-0.956023
H	-0.708741	-0.618472	-0.797405
H	1.805279	-5.706428	0.035368
H	-0.651473	-5.938715	-0.198026
H	2.010396	1.606058	1.409730
H	-3.509968	0.515451	0.736814
H	3.032789	3.285732	-2.362596
H	4.595864	2.762747	-1.718600
H	-1.853447	3.649262	-1.583144
H	-0.952951	3.783496	-0.064884
H	4.639749	4.768038	-0.207651
H	4.501500	5.224816	-1.902483
H	3.079979	5.293181	-0.865568
H	-2.930850	4.883870	1.013663
H	-2.393727	5.764448	-0.413612
H	-3.832567	4.752812	-0.506765

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	1.659666
S2	C18	1.658923
O3	C19	1.315771
O3	C21	1.441786
O4	C20	1.314693
O4	C22	1.441830
O5	C19	1.211464
O6	C20	1.213462
N7	H27	1.016426
N7	C11	1.414526
N7	C17	1.335642
N8	H28	1.018079
N8	C12	1.400717
N8	C18	1.336919
N9	C19	1.373666
N9	C17	1.377675
N9	H31	1.011286
N10	H32	1.011894
N10	C18	1.382565
N10	C20	1.373232
C11	C13	1.385503
C11	C12	1.399670
C12	C14	1.388837
C13	H25	1.082516
C13	C15	1.386530
C14	H26	1.079225
C14	C16	1.387151
C15	H29	1.081752
C15	C16	1.386482
C16	H30	1.082039
C21	C23	1.505789
C21	H33	1.091192
C21	H34	1.091467
C22	H35	1.091412
C22	H36	1.091460
C22	C24	1.506013
C23	H39	1.090122
C23	H37	1.090109
C23	H38	1.089942
C24	H40	1.090205
C24	H41	1.089997
C24	H42	1.090240

Solvation input


CPCM Dielectric	-0.03911294Eh
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	-1860.86605831	Eh
Nuclear Repulsion	2470.12155418	Eh
Electronic Energy	-4330.98761249	Eh
One Electron Energy	-7465.50557598	Eh
Two Electron Energy	3134.51796349	Eh
Potential Energy	-3715.96755873	Eh
Kinetic Energy	1855.10150042	Eh
Virial Ratio	2.00310741
Dispersion correction	-0.021815014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.00220	-6.28719	1.71501
y	24.79868	-21.59816	3.20052
z	-9.50293	7.24787	-2.25506
μ [Debye]			10.86448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86605831	Eh
Final Single Point Energy	-1860.88787333
CPCM Dielectric	-0.03911294	Eh
Nuclear Repulsion	2470.12155418	Eh
Dispersion correction	-0.021815014	Eh

Report data

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