ethaboxam_CONF185_water

Title:	ethaboxam_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396967
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_water
S	-2.594697	0.250845	-1.354564
S	3.901901	-0.126860	1.545622
O	0.140904	-0.077229	-2.267602
N	1.212246	0.303523	-0.313916
N	-2.899704	-0.075777	1.183429
N	-4.896373	0.177346	0.005192
N	3.405479	2.741976	-1.205981
C	-1.563814	-0.103759	0.960763
C	-1.179289	0.072241	-0.347660
C	-0.682542	-0.337488	2.147487
C	2.532860	0.289492	-0.888463
C	-3.569392	0.110836	0.069288
C	0.094156	0.087548	-1.050734
C	3.512003	-0.516608	-0.087898
C	-0.391227	0.948099	2.919915
C	-5.633557	0.425218	-1.216181
C	4.186631	-1.622640	-0.505786
C	-7.123017	0.403940	-0.951782
C	5.021687	-2.169309	0.504766
C	3.025206	1.664054	-1.071625
C	4.960958	-1.466759	1.667222
H	-1.195389	-1.039516	2.806435
H	0.247715	-0.825396	1.857104
H	2.471049	-0.158710	-1.882791
H	1.126709	0.627017	0.636784
H	-1.311341	1.413176	3.272494
H	0.135265	1.683327	2.308999
H	0.229808	0.733469	3.789096
H	-5.398252	0.146260	0.880714
H	-5.345711	1.392490	-1.639653
H	-5.380646	-0.338856	-1.957250
H	4.089204	-2.030904	-1.502131
H	-7.662926	0.588080	-1.878967
H	-7.443909	-0.562285	-0.562280
H	-7.410773	1.176151	-0.237943
H	5.637424	-3.046499	0.370593
H	5.486365	-1.659646	2.590309

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	1.731181
S1	C9	1.746177
S2	C21	1.712226
S2	C14	1.724039
O3	C13	1.228863
N4	C13	1.356345
N4	H25	1.007867
N4	C11	1.440251
N5	C8	1.354609
N5	C12	1.313247
N6	C16	1.447975
N6	H29	1.009647
N6	C12	1.330192
N7	C20	1.150902
C8	C10	1.496524
C8	C9	1.375066
C9	C13	1.454720
C10	H22	1.090902
C10	C15	1.527823
C10	H23	1.089842
C11	C20	1.471521
C11	H24	1.092426
C11	C14	1.499808
C14	C17	1.361272
C15	H26	1.089595
C15	H28	1.089599
C15	H27	1.091317
C16	C18	1.512895
C16	H30	1.094440
C16	H31	1.094055
C17	H32	1.081145
C17	C19	1.420345
C18	H35	1.090266
C18	H33	1.088614
C18	H34	1.090080
C19	H36	1.080091
C19	C21	1.359621
C21	H37	1.079513

Solvation input


CPCM Dielectric	-0.04484215Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85203847	Eh
Nuclear Repulsion	1870.12485570	Eh
Electronic Energy	-3503.97689416	Eh
One Electron Energy	-5954.01409365	Eh
Two Electron Energy	2450.03719949	Eh
Potential Energy	-3262.71024461	Eh
Kinetic Energy	1628.85820615	Eh
Virial Ratio	2.00306585
Dispersion correction	-0.016449049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.18719	19.50029	-1.68689
y	-2.62762	0.99505	-1.63257
z	8.26604	-6.39909	1.86694
μ [Debye]			7.62386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85203847	Eh
Final Single Point Energy	-1633.86848752
CPCM Dielectric	-0.04484215	Eh
Nuclear Repulsion	1870.1248557	Eh
Dispersion correction	-0.016449049	Eh

Report data

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