ethaboxam_CONF95_water

Title:	ethaboxam_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396924
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_CONF95_water
S	-2.109499	0.836310	-0.744398
S	2.717183	-1.406126	-1.487356
O	1.021927	-0.004038	1.520396
N	0.923607	0.947795	-0.500921
N	-3.213220	-0.635778	1.049690
N	-4.702499	0.177550	-0.552996
N	3.074629	2.818607	1.392850
C	-1.894197	-0.608768	1.351277
C	-1.103341	0.133003	0.502919
C	-1.430281	-1.420878	2.517790
C	2.344330	1.179038	-0.513500
C	-3.484559	0.069658	-0.021414
C	0.332909	0.341168	0.564609
C	3.168281	-0.081093	-0.485812
C	-0.844962	-2.762382	2.079097
C	-5.056499	1.139567	-1.578326
C	4.309488	-0.345809	0.204183
C	-5.250842	2.552013	-1.053862
C	4.832257	-1.637748	-0.080123
C	2.749039	2.077241	0.575809
C	4.074542	-2.321297	-0.976901
H	-0.695966	-0.870063	3.101290
H	-2.289046	-1.596497	3.165879
H	2.555221	1.723377	-1.438786
H	0.409156	1.291382	-1.295840
H	-1.580430	-3.354218	1.534068
H	-0.531398	-3.340324	2.948314
H	0.023779	-2.631389	1.434467
H	-5.453567	-0.193829	0.011197
H	-4.295719	1.117729	-2.362457
H	-5.972958	0.784631	-2.045071
H	4.767016	0.346785	0.897162
H	-4.344373	2.945432	-0.592795
H	-5.522387	3.217361	-1.873359
H	-6.050584	2.585738	-0.314167
H	5.726855	-2.038011	0.373961
H	4.231211	-3.318700	-1.358866

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	1.750084
S1	C12	1.732412
S2	C21	1.714796
S2	C14	1.721131
O3	C13	1.227779
N4	C13	1.360983
N4	C11	1.439474
N4	H25	1.007278
N5	C8	1.353331
N5	C12	1.310927
N6	C16	1.449860
N6	C12	1.333266
N6	H29	1.010118
N7	C20	1.150299
C8	C10	1.495157
C8	C9	1.376731
C9	C13	1.452568
C10	H22	1.087698
C10	C15	1.527967
C10	H23	1.090109
C11	H24	1.094045
C11	C20	1.468725
C11	C14	1.505853
C14	C17	1.359603
C15	H26	1.090064
C15	H28	1.089687
C15	H27	1.089898
C16	C18	1.519156
C16	H30	1.092760
C16	H31	1.087992
C17	C19	1.422401
C17	H32	1.081313
C18	H33	1.090434
C18	H35	1.089896
C18	H34	1.089954
C19	H36	1.080143
C19	C21	1.358522
C21	H37	1.079470

Solvation input


CPCM Dielectric	-0.05130456Eh
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	-1633.85057940	Eh
Nuclear Repulsion	1919.10700890	Eh
Electronic Energy	-3552.95758830	Eh
One Electron Energy	-6053.22190944	Eh
Two Electron Energy	2500.26432114	Eh
Potential Energy	-3262.72088903	Eh
Kinetic Energy	1628.87030963	Eh
Virial Ratio	2.00305750
Dispersion correction	-0.017317133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.62644	15.03851	-2.58794
y	-3.29556	3.20058	-0.09498
z	1.60712	-5.06358	-3.45646
μ [Debye]			10.97797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8505794	Eh
Final Single Point Energy	-1633.86789654
CPCM Dielectric	-0.05130456	Eh
Nuclear Repulsion	1919.1070089	Eh
Dispersion correction	-0.017317133	Eh

Report data

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