ethaboxam_CONF193_octanol

Title:	ethaboxam_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397039
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_CONF193_octanol
S	-2.641151	0.343743	-1.271684
S	3.570673	-0.581444	1.536479
O	0.103689	-0.156323	-2.166740
N	1.169336	0.490665	-0.275474
N	-2.905735	0.222719	1.286940
N	-4.920014	0.480883	0.148960
N	3.518946	2.850422	-0.922268
C	-1.575825	0.153861	1.047360
C	-1.213669	0.226311	-0.276412
C	-0.648748	-0.022097	2.214036
C	2.483623	0.444288	-0.860418
C	-3.594400	0.343508	0.177522
C	0.055174	0.161870	-0.985039
C	3.428220	-0.504986	-0.177901
C	-1.293634	-0.692199	3.418197
C	-5.722100	0.502555	-1.055295
C	4.291324	-1.366322	-0.782685
C	-6.005500	-0.875233	-1.629882
C	5.073215	-2.102883	0.146799
C	3.061288	1.796397	-0.899179
C	4.786164	-1.782256	1.436415
H	0.218611	-0.607507	1.903927
H	-0.262196	0.959009	2.511892
H	2.379527	0.116400	-1.898151
H	1.063005	0.971733	0.605324
H	-1.675796	-1.682473	3.168922
H	-2.117473	-0.105850	3.821189
H	-0.553433	-0.813439	4.209518
H	-5.389543	0.396535	1.038523
H	-6.656878	1.003244	-0.806737
H	-5.231729	1.137644	-1.798240
H	4.365313	-1.471567	-1.856484
H	-6.556706	-1.490579	-0.918196
H	-6.610139	-0.784043	-2.532907
H	-5.090084	-1.404235	-1.897501
H	5.809670	-2.841846	-0.133885
H	5.215874	-2.193513	2.337552

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	1.744151
S1	C12	1.734613
S2	C21	1.711543
S2	C14	1.721986
O3	C13	1.224752
N4	C11	1.439326
N4	H25	1.009226
N4	C13	1.361229
N5	C12	1.311357
N5	C8	1.353071
N6	C12	1.333019
N6	H29	1.009403
N6	C16	1.447080
N7	C20	1.149327
C8	C10	1.500522
C8	C9	1.374328
C9	C13	1.454740
C10	C15	1.521486
C10	H23	1.095769
C10	H22	1.091414
C11	C20	1.470849
C11	H24	1.093269
C11	C14	1.503068
C14	C17	1.361107
C15	H28	1.090314
C15	H27	1.088540
C15	H26	1.090334
C16	H31	1.093512
C16	H30	1.089165
C16	C18	1.519462
C17	C19	1.420499
C17	H32	1.081478
C18	H35	1.090619
C18	H34	1.090577
C18	H33	1.090402
C19	C21	1.359525
C19	H36	1.080378
C21	H37	1.079736

Solvation input


CPCM Dielectric	-0.03763809Eh
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	-1633.85481325	Eh
Nuclear Repulsion	1876.15689051	Eh
Electronic Energy	-3510.01170376	Eh
One Electron Energy	-5966.22007103	Eh
Two Electron Energy	2456.20836727	Eh
Potential Energy	-3262.72284666	Eh
Kinetic Energy	1628.86803341	Eh
Virial Ratio	2.00306150
Dispersion correction	-0.016456871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.00786	18.27427	-1.73359
y	-7.91168	6.54719	-1.36449
z	6.94323	-5.53796	1.40528
μ [Debye]			6.64862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85481325	Eh
Final Single Point Energy	-1633.87127012
CPCM Dielectric	-0.03763809	Eh
Nuclear Repulsion	1876.15689051	Eh
Dispersion correction	-0.016456871	Eh

Report data

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