thiophanate_CONF151_octanol

Title:	thiophanate_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396538
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_CONF151_octanol
S	0.723305	-0.447943	2.257693
S	-3.236803	-2.056186	1.410906
O	3.088369	2.689330	-0.448963
O	-2.646334	2.508488	0.329588
O	2.833960	0.779467	-1.598251
O	-1.015285	1.339581	-0.684960
N	1.480471	-1.084416	-0.210163
N	-1.273334	-1.316796	-0.261197
N	2.073001	1.011501	0.553193
N	-2.718095	0.317462	0.466729
C	0.877303	-2.362520	-0.173136
C	-0.515736	-2.493741	-0.217421
C	1.684984	-3.489060	-0.191013
C	-1.076096	-3.763922	-0.273815
C	1.119338	-4.753669	-0.233902
C	-0.260336	-4.885336	-0.273547
C	1.450858	-0.195923	0.787576
C	-2.339416	-1.011519	0.485889
C	2.683943	1.446075	-0.597488
C	-2.031216	1.400186	-0.025322
C	3.783459	3.301171	-1.553836
C	-2.112987	3.769910	-0.114977
C	4.155359	4.699532	-1.138884
C	-2.535076	4.097521	-1.526071
H	2.760314	-3.367138	-0.162759
H	-2.147406	-3.876823	-0.335110
H	2.024239	-0.847692	-1.036264
H	-0.820975	-0.527267	-0.717213
H	1.754617	-5.629143	-0.240160
H	-0.712380	-5.867367	-0.320416
H	2.023245	1.662873	1.325690
H	-3.550402	0.514206	1.007043
H	3.133287	3.312427	-2.429798
H	4.671976	2.714680	-1.792687
H	-1.028138	3.777325	-0.003830
H	-2.524850	4.491880	0.587550
H	4.813347	4.702947	-0.270262
H	4.688220	5.178754	-1.960135
H	3.276107	5.303280	-0.916107
H	-2.105348	3.415002	-2.258407
H	-3.620170	4.083759	-1.629807
H	-2.192051	5.103732	-1.769763

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	1.659546
S2	C18	1.659002
O3	C19	1.315790
O3	C21	1.441612
O4	C22	1.439890
O4	C20	1.316307
O5	C19	1.211775
O6	C20	1.212811
N7	H27	1.016939
N7	C17	1.336331
N7	C11	1.413765
N8	C18	1.337110
N8	C12	1.400382
N8	H28	1.017809
N9	C19	1.373380
N9	C17	1.378358
N9	H31	1.011688
N10	H32	1.011624
N10	C18	1.382011
N10	C20	1.373393
C11	C13	1.386276
C11	C12	1.399906
C12	C14	1.389440
C13	H25	1.082589
C13	C15	1.386013
C14	H26	1.078985
C14	C16	1.386735
C15	H29	1.081699
C15	C16	1.386509
C16	H30	1.082093
C21	C23	1.505293
C21	H34	1.091093
C21	H33	1.090944
C22	H36	1.088309
C22	H35	1.090553
C22	C24	1.508865
C23	H39	1.089599
C23	H37	1.089708
C23	H38	1.089976
C24	H42	1.090648
C24	H41	1.090128
C24	H40	1.089410

Solvation input


CPCM Dielectric	-0.03837723Eh
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	-1860.86488322	Eh
Nuclear Repulsion	2474.96970711	Eh
Electronic Energy	-4335.83459033	Eh
One Electron Energy	-7475.25616911	Eh
Two Electron Energy	3139.42157877	Eh
Potential Energy	-3715.97207377	Eh
Kinetic Energy	1855.10719054	Eh
Virial Ratio	2.00310370
Dispersion correction	-0.021950471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.05061	-7.32638	1.72423
y	23.04853	-19.86181	3.18672
z	-12.86606	10.58565	-2.28041
μ [Debye]			10.88187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86488322	Eh
Final Single Point Energy	-1860.8868337
CPCM Dielectric	-0.03837723	Eh
Nuclear Repulsion	2474.96970711	Eh
Dispersion correction	-0.021950471	Eh

Report data

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