ethaboxam_CONF124_octanol

Title:	ethaboxam_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397058
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_CONF124_octanol
S	-2.683139	-0.006426	-1.298805
S	3.658508	-0.130515	1.589592
O	0.088285	-0.496332	-2.200273
N	1.118696	0.315713	-0.354831
N	-2.921465	-0.184067	1.259490
N	-4.957525	-0.053948	0.137661
N	3.286714	2.730078	-1.362045
C	-1.589766	-0.208111	1.003950
C	-1.241854	-0.096910	-0.318189
C	-0.675450	-0.377563	2.175984
C	2.441196	0.288509	-0.923244
C	-3.623968	-0.076590	0.159390
C	0.026521	-0.120910	-1.037318
C	3.441331	-0.459422	-0.088413
C	-0.506058	0.913868	2.971707
C	-5.759101	0.198663	-1.039922
C	4.295451	-1.429537	-0.515074
C	-5.882941	1.672041	-1.393440
C	5.129182	-1.922426	0.524444
C	2.912795	1.659567	-1.174862
C	4.890263	-1.313441	1.716092
H	-1.109361	-1.142356	2.823463
H	0.295075	-0.760039	1.860976
H	2.382180	-0.208427	-1.895040
H	0.986756	0.838163	0.497790
H	-1.465066	1.278979	3.339506
H	-0.059838	1.706795	2.368659
H	0.141188	0.747857	3.833063
H	-5.408788	-0.015065	1.039761
H	-5.346476	-0.367096	-1.879780
H	-6.744974	-0.224830	-0.852597
H	4.326732	-1.780494	-1.537483
H	-6.354734	2.230211	-0.584215
H	-4.912574	2.126130	-1.597625
H	-6.498044	1.791160	-2.286060
H	5.869339	-2.697866	0.389678
H	5.367971	-1.497945	2.666796

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	C12	1.736783
S1	C9	1.745594
S2	C21	1.712465
S2	C14	1.723672
O3	C13	1.223610
N4	H25	1.008625
N4	C11	1.439736
N4	C13	1.359880
N5	C12	1.309688
N5	C8	1.356208
N6	H29	1.009423
N6	C12	1.333926
N6	C16	1.446734
N7	C20	1.149281
C8	C10	1.496112
C8	C9	1.371663
C9	C13	1.458252
C10	H22	1.091978
C10	C15	1.526323
C10	H23	1.089696
C11	H24	1.093076
C11	C20	1.471570
C11	C14	1.502203
C14	C17	1.361133
C15	H27	1.091564
C15	H26	1.090082
C15	H28	1.090147
C16	C18	1.520248
C16	H31	1.089212
C16	H30	1.093483
C17	H32	1.081420
C17	C19	1.420790
C18	H34	1.090642
C18	H35	1.090556
C18	H33	1.090407
C19	H36	1.080417
C19	C21	1.359401
C21	H37	1.079854

Solvation input


CPCM Dielectric	-0.03795644Eh
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	-1633.85573380	Eh
Nuclear Repulsion	1883.50735757	Eh
Electronic Energy	-3517.36309137	Eh
One Electron Energy	-5980.78257293	Eh
Two Electron Energy	2463.41948156	Eh
Potential Energy	-3262.71848191	Eh
Kinetic Energy	1628.86274811	Eh
Virial Ratio	2.00306532
Dispersion correction	-0.017035131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.97759	16.44534	-1.53224
y	1.26847	-2.38652	-1.11805
z	7.51404	-5.80513	1.70891
μ [Debye]			6.48940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8557338	Eh
Final Single Point Energy	-1633.87276893
CPCM Dielectric	-0.03795644	Eh
Nuclear Repulsion	1883.50735757	Eh
Dispersion correction	-0.017035131	Eh

Report data

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