ethaboxam_CONF185_octanol

Title:	ethaboxam_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397043
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_CONF185_octanol
S	-2.600662	0.249439	-1.373986
S	3.700275	-0.279733	1.613651
O	0.157802	-0.271425	-2.269289
N	1.201855	0.334699	-0.353622
N	-2.883503	-0.018606	1.172911
N	-4.891374	0.247373	0.020681
N	3.511430	2.674932	-1.249575
C	-1.551169	-0.083220	0.934804
C	-1.178838	0.062468	-0.378926
C	-0.662442	-0.324637	2.114603
C	2.531500	0.268399	-0.899937
C	-3.563567	0.157185	0.066452
C	0.097604	0.017676	-1.081264
C	3.479001	-0.554491	-0.073856
C	-0.409033	0.946811	2.920988
C	-5.652241	0.491668	-1.185561
C	4.275058	-1.565894	-0.517151
C	-7.134542	0.344161	-0.915411
C	5.067711	-2.133269	0.516242
C	3.075131	1.622176	-1.097916
C	4.859578	-1.535363	1.719354
H	-1.157269	-1.058942	2.753328
H	0.281221	-0.775698	1.807627
H	2.468397	-0.191813	-1.889492
H	1.084807	0.797748	0.534677
H	-1.343408	1.371709	3.288226
H	0.089856	1.715874	2.328235
H	0.222193	0.731411	3.783337
H	-5.370475	0.257257	0.909601
H	-5.440906	1.492893	-1.575812
H	-5.349111	-0.224940	-1.955354
H	4.293114	-1.895048	-1.547203
H	-7.696462	0.527473	-1.830111
H	-7.376729	-0.660581	-0.567688
H	-7.476945	1.059894	-0.166589
H	5.758910	-2.950340	0.368126
H	5.318124	-1.770465	2.668242

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	1.735096
S1	C9	1.745476
S2	C21	1.712239
S2	C14	1.723988
O3	C13	1.224176
N4	C11	1.439031
N4	H25	1.008558
N4	C13	1.359903
N5	C12	1.310588
N5	C8	1.354985
N6	C12	1.331653
N6	H29	1.009859
N6	C16	1.446934
N7	C20	1.149631
C8	C10	1.496677
C8	C9	1.373223
C9	C13	1.457597
C10	H22	1.091800
C10	C15	1.526779
C10	H23	1.090041
C11	C20	1.472224
C11	H24	1.093159
C11	C14	1.502437
C14	C17	1.361306
C15	H27	1.091652
C15	H26	1.090165
C15	H28	1.090179
C16	H30	1.095176
C16	C18	1.513921
C16	H31	1.094530
C17	C19	1.420603
C17	H32	1.081515
C18	H35	1.090985
C18	H33	1.089052
C18	H34	1.090446
C19	C21	1.359518
C19	H36	1.080416
C21	H37	1.079780

Solvation input


CPCM Dielectric	-0.03787318Eh
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	-1633.85674393	Eh
Nuclear Repulsion	1871.68786141	Eh
Electronic Energy	-3505.54460534	Eh
One Electron Energy	-5957.08488092	Eh
Two Electron Energy	2451.54027558	Eh
Potential Energy	-3262.71031984	Eh
Kinetic Energy	1628.85357590	Eh
Virial Ratio	2.00307159
Dispersion correction	-0.016601532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.95493	19.24312	-1.71181
y	-1.97614	0.68796	-1.28818
z	8.31032	-6.61929	1.69103
μ [Debye]			6.93743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85674393	Eh
Final Single Point Energy	-1633.87334547
CPCM Dielectric	-0.03787318	Eh
Nuclear Repulsion	1871.68786141	Eh
Dispersion correction	-0.016601532	Eh

Report data

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