ethaboxam_CONF102_octanol

Title:	ethaboxam_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397066
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_CONF102_octanol
S	-2.065602	1.102200	-0.328711
S	2.858903	-0.446390	-1.967030
O	0.991809	-0.815758	1.254694
N	0.972161	1.030284	-0.008427
N	-3.171100	-1.156957	0.206099
N	-4.644665	0.431069	-0.658628
N	2.968589	1.622746	2.712570
C	-1.860354	-1.300755	0.516075
C	-1.072958	-0.195305	0.298603
C	-1.425972	-2.618976	1.071291
C	2.381492	1.242896	0.189945
C	-3.437073	0.038241	-0.254495
C	0.350719	-0.043187	0.554837
C	3.244334	0.159384	-0.402949
C	-1.582911	-2.670488	2.588643
C	-4.989573	1.790713	-1.016680
C	4.369439	-0.420800	0.092301
C	-5.263546	2.686443	0.179888
C	4.929930	-1.373659	-0.803067
C	2.698176	1.430930	1.612936
C	4.216764	-1.492221	-1.953197
H	-2.049815	-3.390451	0.617108
H	-0.395584	-2.834053	0.797014
H	2.618547	2.195437	-0.294833
H	0.504712	1.665866	-0.635040
H	-0.949538	-1.932535	3.079880
H	-1.302968	-3.654651	2.965846
H	-2.614562	-2.482488	2.887806
H	-5.396013	-0.220713	-0.482127
H	-4.192534	2.206723	-1.638886
H	-5.869429	1.739884	-1.656948
H	4.787065	-0.190766	1.062958
H	-4.398935	2.763551	0.839887
H	-5.513402	3.692827	-0.157319
H	-6.103863	2.310985	0.764447
H	5.819041	-1.949416	-0.589680
H	4.409449	-2.143248	-2.792812

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	1.749967
S1	C12	1.737369
S2	C21	1.713984
S2	C14	1.721008
O3	C13	1.223790
N4	C11	1.439017
N4	H25	1.007530
N4	C13	1.362276
N5	C8	1.354555
N5	C12	1.308200
N6	C16	1.447686
N6	C12	1.332635
N6	H29	1.010196
N7	C20	1.148526
C8	C9	1.374520
C8	C10	1.494878
C9	C13	1.454528
C10	H22	1.091163
C10	C15	1.526316
C10	H23	1.087743
C11	C20	1.469881
C11	H24	1.094778
C11	C14	1.506658
C14	C17	1.359319
C15	H28	1.090480
C15	H27	1.090517
C15	H26	1.089518
C16	H30	1.093378
C16	H31	1.089345
C16	C18	1.519595
C17	H32	1.081435
C17	C19	1.422594
C18	H34	1.090388
C18	H33	1.090457
C18	H35	1.090326
C19	H36	1.080532
C19	C21	1.358478
C21	H37	1.079776

Solvation input


CPCM Dielectric	-0.04269734Eh
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	-1633.85510733	Eh
Nuclear Repulsion	1911.87566537	Eh
Electronic Energy	-3545.73077271	Eh
One Electron Energy	-6038.67679244	Eh
Two Electron Energy	2492.94601973	Eh
Potential Energy	-3262.73315326	Eh
Kinetic Energy	1628.87804592	Eh
Virial Ratio	2.00305552
Dispersion correction	-0.017001700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.25782	16.95995	-2.29788
y	-2.08241	3.63415	1.55173
z	3.87131	-6.87888	-3.00757
μ [Debye]			10.39765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85510733	Eh
Final Single Point Energy	-1633.87210903
CPCM Dielectric	-0.04269734	Eh
Nuclear Repulsion	1911.87566537	Eh
Dispersion correction	-0.017001700	Eh

Report data

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