thiophanate_CONF35_octanol

Title:	thiophanate_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467397
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_CONF35_octanol
S	0.867260	3.007507	-0.494295
S	-1.049095	-3.071156	0.094095
O	1.100400	-0.164833	-2.934000
O	2.667772	-1.052786	2.221424
O	2.028704	-0.151253	-0.897040
O	0.924860	0.355809	2.371927
N	-1.460751	1.909994	0.031218
N	-1.273962	-0.627059	1.172045
N	-0.117928	0.596674	-1.250369
N	0.706467	-1.753049	1.501451
C	-2.550499	1.028239	-0.012745
C	-2.471727	-0.257983	0.541542
C	-3.763596	1.458904	-0.543297
C	-3.588448	-1.084912	0.535092
C	-4.873795	0.630407	-0.548692
C	-4.782483	-0.647629	-0.016174
C	-0.247333	1.718481	-0.600466
C	-0.560240	-1.731532	0.951729
C	1.083705	0.117034	-1.618587
C	1.407139	-0.709474	2.053930
C	2.286109	-0.730962	-3.487925
C	3.566783	-0.073137	2.774912
C	3.364024	0.303105	-3.729070
C	4.025452	0.937650	1.750291
H	-3.824491	2.453988	-0.966954
H	-3.526859	-2.065993	0.982391
H	-1.672198	2.871298	0.249071
H	-0.781219	0.130700	1.641513
H	-5.805319	0.981556	-0.973364
H	-5.643953	-1.302504	-0.012166
H	1.227887	-2.593256	1.289785
H	1.969913	-1.167600	-4.435531
H	2.656912	-1.545082	-2.862204
H	4.407980	-0.662670	3.135608
H	3.105246	0.410076	3.637175
H	2.996006	1.120389	-4.349922
H	3.747132	0.723459	-2.800301
H	4.200364	-0.160663	-4.254379
H	3.213324	1.562906	1.379359
H	4.760911	1.592515	2.219527
H	4.508443	0.453618	0.901533

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	1.707389
S2	C18	1.664064
O3	C21	1.425918
O3	C19	1.345377
O4	C22	1.440237
O4	C20	1.317237
O5	C19	1.218865
O6	C20	1.211835
N7	H27	1.008105
N7	C11	1.402489
N7	C17	1.381335
N8	C18	1.333341
N8	H28	1.018526
N8	C12	1.402994
N9	C17	1.302908
N9	C19	1.345199
N10	C18	1.381016
N10	C20	1.373034
N10	H31	1.011251
C11	C13	1.392323
C11	C12	1.402785
C12	C14	1.389575
C13	H25	1.083229
C13	C15	1.385272
C14	C16	1.385940
C14	H26	1.079995
C15	H29	1.082307
C15	C16	1.387548
C16	H30	1.082131
C21	H33	1.091702
C21	H32	1.090225
C21	C23	1.513059
C22	C24	1.510601
C22	H35	1.090875
C22	H34	1.088698
C23	H37	1.089073
C23	H36	1.090343
C23	H38	1.091098
C24	H41	1.089935
C24	H40	1.090839
C24	H39	1.089994

Solvation input


CPCM Dielectric	-0.10777896Eh
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	-1860.37450889	Eh
Nuclear Repulsion	2533.16979166	Eh
Electronic Energy	-4393.54430055	Eh
One Electron Energy	-7619.04259923	Eh
Two Electron Energy	3225.49829868	Eh
Potential Energy	-3715.03659868	Eh
Kinetic Energy	1854.66208979	Eh
Virial Ratio	2.00308003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.58671	-15.04460	-0.45790
y	2.70962	-4.20921	-1.49958
z	-4.47888	6.19528	1.71640
μ [Debye]			5.90905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.37450889	Eh
Dispersion correction	-0.02442939	Eh
Final Single Point Energy	-1860.39893828	Eh
CPCM Dielectric	-0.10777896	Eh
Nuclear Repulsion	2533.16979166	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License