ethaboxam_CONF74_octanol

Title:	ethaboxam_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397002
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF74_octanol
S	-1.682795	0.947698	-0.165627
S	3.670042	-0.387312	1.601720
O	0.577932	-2.288935	-0.429406
N	1.108453	-0.117171	-0.720068
N	-3.409993	-0.906669	0.257919
N	-4.309522	1.244674	0.272572
N	3.162532	0.325089	-3.374043
C	-2.232320	-1.539944	0.068643
C	-1.151478	-0.719664	-0.183171
C	-2.202018	-3.038647	0.140523
C	2.507203	-0.378993	-0.939449
C	-3.293246	0.393626	0.157174
C	0.220605	-1.116930	-0.445831
C	3.385656	0.319118	0.059229
C	-3.554371	-3.682682	0.398274
C	-4.178199	2.686357	0.260372
C	3.979158	1.541050	-0.042768
C	-5.520841	3.342975	0.021924
C	4.676843	1.909204	1.138309
C	2.883900	0.015218	-2.303487
C	4.591760	0.962009	2.110399
H	-1.781719	-3.427693	-0.789100
H	-1.498104	-3.339050	0.919900
H	2.652308	-1.461604	-0.882537
H	0.848315	0.857096	-0.676851
H	-3.438323	-4.766493	0.432908
H	-4.273951	-3.454270	-0.387442
H	-3.985851	-3.367608	1.347888
H	-5.192819	0.843749	0.555792
H	-3.744773	3.040947	1.200752
H	-3.491082	2.973278	-0.540264
H	3.926836	2.159442	-0.928814
H	-6.241101	3.074329	0.796012
H	-5.408590	4.426279	0.037301
H	-5.933786	3.059560	-0.946037
H	5.218064	2.836957	1.254673
H	5.027784	0.982004	3.097927

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	C9	1.750058
S1	C12	1.733421
S2	C14	1.720232
S2	C21	1.711428
O3	C13	1.225377
N4	C13	1.364917
N4	C11	1.439854
N4	H25	1.009324
N5	C12	1.309407
N5	C8	1.350473
N6	H29	1.010529
N6	C16	1.447703
N6	C12	1.330570
N7	C20	1.148802
C8	C10	1.500732
C8	C9	1.380032
C9	C13	1.452385
C10	H22	1.091882
C10	C15	1.519893
C10	H23	1.092321
C11	C14	1.502131
C11	H24	1.093774
C11	C20	1.468980
C14	C17	1.362265
C15	H26	1.090556
C15	H28	1.089593
C15	H27	1.089641
C16	H30	1.094489
C16	H31	1.093376
C16	C18	1.513503
C17	C19	1.420297
C17	H32	1.081769
C18	H34	1.089213
C18	H35	1.089861
C18	H33	1.090943
C19	C21	1.359918
C19	H36	1.080364
C21	H37	1.079689

Solvation input


CPCM Dielectric	-0.03479848Eh
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	-1633.85624051	Eh
Nuclear Repulsion	1859.29904811	Eh
Electronic Energy	-3493.15528862	Eh
One Electron Energy	-5932.57147507	Eh
Two Electron Energy	2439.41618646	Eh
Potential Energy	-3262.71744031	Eh
Kinetic Energy	1628.86119980	Eh
Virial Ratio	2.00306658
Dispersion correction	-0.015521973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.62445	23.85689	-1.76756
y	4.03207	-1.20115	2.83092
z	4.19035	-2.22350	1.96684
μ [Debye]			9.84659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85624051	Eh
Final Single Point Energy	-1633.87176248
CPCM Dielectric	-0.03479848	Eh
Nuclear Repulsion	1859.29904811	Eh
Dispersion correction	-0.015521973	Eh

Report data

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