ethaboxam_CONF29_octanol

Title:	ethaboxam_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397016
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_CONF29_octanol
S	-1.521430	1.356522	-0.295802
S	3.756408	-0.637962	1.657969
O	0.336703	-2.119224	-0.555428
N	1.173651	-0.024905	-0.565491
N	-3.397605	-0.240096	0.435742
N	-4.044221	2.003815	0.353051
N	3.188071	0.250412	-3.281227
C	-2.301427	-1.015231	0.245185
C	-1.164529	-0.352428	-0.151309
C	-2.455324	-2.486772	0.462188
C	2.523510	-0.443761	-0.845740
C	-3.152735	1.023278	0.206726
C	0.148905	-0.915241	-0.434927
C	3.503765	0.127637	0.137979
C	-2.846297	-3.214206	-0.822304
C	-5.447540	1.753203	0.627030
C	4.223906	1.279877	0.038055
C	-6.255645	1.438554	-0.619560
C	4.993309	1.545168	1.201635
C	2.904081	-0.056548	-2.211295
C	4.835464	0.591860	2.159136
H	-1.540741	-2.915354	0.867057
H	-3.237505	-2.629953	1.209583
H	2.546912	-1.536818	-0.818055
H	1.057829	0.955648	-0.353096
H	-2.993475	-4.276777	-0.625780
H	-2.073959	-3.120151	-1.585113
H	-3.776646	-2.820870	-1.233817
H	-3.789281	2.938920	0.072307
H	-5.519785	0.938766	1.346752
H	-5.837783	2.644680	1.117195
H	4.212265	1.920032	-0.834333
H	-6.208853	2.257410	-1.338829
H	-5.897920	0.531987	-1.108631
H	-7.303276	1.285250	-0.356897
H	5.634555	2.407103	1.316848
H	5.301027	0.544022	3.132214

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	1.751790
S1	C12	1.739179
S2	C14	1.720564
S2	C21	1.711138
O3	C13	1.224485
N4	C11	1.440868
N4	C13	1.363763
N4	H25	1.009956
N5	C8	1.356006
N5	C12	1.307105
N6	C12	1.333271
N6	C16	1.451611
N6	H29	1.009075
N7	C20	1.148751
C8	C10	1.495395
C8	C9	1.374428
C9	C13	1.456814
C10	H22	1.088147
C10	H23	1.091287
C10	C15	1.527069
C11	H24	1.093658
C11	C20	1.469527
C11	C14	1.501699
C14	C17	1.362441
C15	H26	1.090569
C15	H27	1.089601
C15	H28	1.090690
C16	H30	1.089278
C16	H31	1.089625
C16	C18	1.518560
C17	C19	1.419957
C17	H32	1.082125
C18	H33	1.090900
C18	H35	1.090883
C18	H34	1.090423
C19	C21	1.360338
C19	H36	1.080464
C21	H37	1.079777

Solvation input


CPCM Dielectric	-0.03450782Eh
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	-1633.85636052	Eh
Nuclear Repulsion	1863.70626980	Eh
Electronic Energy	-3497.56263032	Eh
One Electron Energy	-5941.54954402	Eh
Two Electron Energy	2443.98691370	Eh
Potential Energy	-3262.71342586	Eh
Kinetic Energy	1628.85706534	Eh
Virial Ratio	2.00306920
Dispersion correction	-0.016315117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.60655	26.29674	-1.30981
y	-1.20969	3.93126	2.72156
z	1.03544	0.93317	1.96861
μ [Debye]			9.16385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85636052	Eh
Final Single Point Energy	-1633.87267563
CPCM Dielectric	-0.03450782	Eh
Nuclear Repulsion	1863.7062698	Eh
Dispersion correction	-0.016315117	Eh

Report data

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