ethaboxam_CONF214_water

Title:	ethaboxam_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396951
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_CONF214_water
S	-2.291400	-0.837512	1.361440
S	3.245139	0.294107	1.692256
O	0.410234	-1.721616	1.209568
N	1.070567	-0.803354	-0.745551
N	-3.192390	0.368340	-0.725323
N	-4.785824	0.058229	0.957372
N	3.426761	-2.043470	-2.810093
C	-1.892514	0.086402	-0.990074
C	-1.213091	-0.559675	0.014688
C	-1.361701	0.528510	-2.317196
C	2.450359	-1.180263	-0.543587
C	-3.549403	-0.054358	0.464157
C	0.136157	-1.066090	0.204939
C	3.294729	-0.068184	0.009590
C	-0.800630	1.949486	-2.271650
C	-5.792037	0.909892	0.346816
C	4.098362	0.802704	-0.661944
C	-5.587604	2.387829	0.628115
C	4.684904	1.773934	0.193091
C	3.003768	-1.655567	-1.813197
C	4.309258	1.620478	1.491638
H	-0.611764	-0.166431	-2.695614
H	-2.185071	0.493873	-3.030988
H	2.469592	-2.038672	0.132239
H	0.915056	-0.062241	-1.411656
H	0.038965	2.035244	-1.580052
H	-1.562407	2.662430	-1.957025
H	-0.449986	2.247936	-3.259289
H	-4.936100	-0.190930	1.922844
H	-5.807731	0.720363	-0.725344
H	-6.755357	0.583920	0.735835
H	4.270482	0.757468	-1.729297
H	-5.611752	2.591964	1.698912
H	-4.636483	2.744756	0.233503
H	-6.382525	2.968882	0.159682
H	5.356461	2.548705	-0.147005
H	4.606476	2.213551	2.343780

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	1.747480
S1	C12	1.732345
S2	C21	1.712267
S2	C14	1.721940
O3	C13	1.230493
N4	C11	1.444533
N4	H25	1.008528
N4	C13	1.358523
N5	C8	1.356193
N5	C12	1.311867
N6	C12	1.335917
N6	H29	1.008365
N6	C16	1.452781
N7	C20	1.150301
C8	C9	1.374255
C8	C10	1.496153
C9	C13	1.453658
C10	H22	1.090206
C10	H23	1.090246
C10	C15	1.528414
C11	H24	1.092692
C11	C14	1.501894
C11	C20	1.464269
C14	C17	1.362068
C15	H27	1.089762
C15	H28	1.089704
C15	H26	1.091138
C16	H31	1.088843
C16	C18	1.518295
C16	H30	1.088896
C17	H32	1.082088
C17	C19	1.420705
C18	H34	1.089838
C18	H33	1.090349
C18	H35	1.090391
C19	H36	1.080243
C19	C21	1.360472
C21	H37	1.079917

Solvation input


CPCM Dielectric	-0.04295866Eh
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	-1633.85064593	Eh
Nuclear Repulsion	1891.69361659	Eh
Electronic Energy	-3525.54426252	Eh
One Electron Energy	-5997.41851125	Eh
Two Electron Energy	2471.87424873	Eh
Potential Energy	-3262.70366720	Eh
Kinetic Energy	1628.85302127	Eh
Virial Ratio	2.00306819
Dispersion correction	-0.017127645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.46060	17.65382	-1.80678
y	18.50917	-15.97193	2.53724
z	-8.74428	9.22200	0.47772
μ [Debye]			8.00979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85064593	Eh
Final Single Point Energy	-1633.86777357
CPCM Dielectric	-0.04295866	Eh
Nuclear Repulsion	1891.69361659	Eh
Dispersion correction	-0.017127645	Eh

Report data

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