thiophanate_CONF78_octanol

Title:	thiophanate_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467403
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_CONF78_octanol
S	0.566533	-2.181323	2.397765
S	-0.541690	1.677061	-2.457035
O	1.068164	-2.244554	-1.752667
O	2.836655	2.209650	0.814787
O	2.068737	-0.862810	-0.307450
O	0.918328	1.691722	1.860637
N	-1.621886	-1.000788	1.566536
N	-1.112075	1.345289	0.139666
N	-0.161073	-1.435443	-0.111555
N	0.994052	2.107537	-0.391505
C	-2.592892	-0.462762	0.710091
C	-2.348300	0.702706	-0.030346
C	-3.855219	-1.046733	0.646806
C	-3.351046	1.242646	-0.825558
C	-4.853194	-0.503044	-0.145013
C	-4.596817	0.638788	-0.890997
C	-0.394670	-1.493475	1.173937
C	-0.253157	1.692919	-0.818566
C	1.067264	-1.474599	-0.645554
C	1.542635	1.967491	0.859187
C	2.254073	-2.275587	-2.540214
C	3.601103	2.028131	2.021989
C	2.053063	-3.299501	-3.631380
C	3.934753	0.577056	2.274061
H	-4.044317	-1.945341	1.221340
H	-3.160096	2.151266	-1.377809
H	-1.939763	-1.316519	2.469688
H	-0.732957	1.317849	1.085101
H	-5.826050	-0.975733	-0.183373
H	-5.369453	1.072951	-1.511751
H	1.629619	2.331987	-1.145637
H	3.119616	-2.542404	-1.928977
H	2.446577	-1.288736	-2.971719
H	3.075645	2.471881	2.868125
H	4.506891	2.607400	1.850870
H	1.891442	-4.296087	-3.218999
H	1.205850	-3.049547	-4.270703
H	2.942864	-3.340700	-4.260191
H	4.577911	0.519674	3.153249
H	3.051654	-0.031220	2.469902
H	4.479458	0.142277	1.436203

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	1.701411
S2	C18	1.663756
O3	C21	1.423929
O3	C19	1.348529
O4	C20	1.317232
O4	C22	1.440370
O5	C19	1.221290
O6	C20	1.211903
N7	C17	1.379469
N7	H27	1.008174
N7	C11	1.402078
N8	C18	1.332965
N8	H28	1.018985
N8	C12	1.403592
N9	C17	1.307832
N9	C19	1.339963
N10	H31	1.011454
N10	C20	1.372875
N10	C18	1.381962
C11	C13	1.392299
C11	C12	1.402280
C12	C14	1.389027
C13	C15	1.385110
C13	H25	1.083210
C14	C16	1.385955
C14	H26	1.080293
C15	C16	1.387805
C15	H29	1.082292
C16	H30	1.082035
C21	H32	1.092688
C21	C23	1.509784
C21	H33	1.094134
C22	H35	1.088708
C22	C24	1.510126
C22	H34	1.090397
C23	H38	1.090342
C23	H37	1.090404
C23	H36	1.090579
C24	H40	1.090054
C24	H39	1.090833
C24	H41	1.089836

Solvation input


CPCM Dielectric	-0.10932366Eh
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	-1860.37530188	Eh
Nuclear Repulsion	2531.60528766	Eh
Electronic Energy	-4391.98058954	Eh
One Electron Energy	-7615.86930954	Eh
Two Electron Energy	3223.88872001	Eh
Potential Energy	-3715.03553524	Eh
Kinetic Energy	1854.66023336	Eh
Virial Ratio	2.00308146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.09219	-11.65492	-0.56273
y	-5.06863	7.62455	2.55592
z	-3.95822	3.47814	-0.48008
μ [Debye]			6.76323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.37530188	Eh
Dispersion correction	-0.02423411	Eh
Final Single Point Energy	-1860.39953599	Eh
CPCM Dielectric	-0.10932366	Eh
Nuclear Repulsion	2531.60528766	Eh

Report data

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