ethaboxam_CONF111_water

Title:	ethaboxam_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396990
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_CONF111_water
S	-2.034220	1.176934	0.664452
S	3.052295	-0.878094	-1.265991
O	0.872059	-1.513004	0.584927
N	0.965891	0.692895	0.912945
N	-3.354198	-0.942392	0.052994
N	-4.685906	0.954772	0.314630
N	3.223977	-1.050038	2.845629
C	-2.061203	-1.327724	0.156769
C	-1.166679	-0.331683	0.479427
C	-1.738602	-2.759120	-0.130070
C	2.401462	0.661395	1.043732
C	-3.504794	0.336913	0.295052
C	0.269990	-0.442023	0.652420
C	3.172627	0.498672	-0.235165
C	-1.241298	-2.958619	-1.560730
C	-4.846507	2.395809	0.325850
C	4.061972	1.406458	-0.728232
C	-4.652080	3.040672	-1.035684
C	4.649851	0.995750	-1.952893
C	2.825876	-0.328433	2.042230
C	4.190608	-0.217937	-2.360983
H	-0.999337	-3.133242	0.574348
H	-2.647441	-3.342325	0.018895
H	2.694164	1.629786	1.457133
H	0.550190	1.610711	0.883252
H	-1.040186	-4.013762	-1.746321
H	-0.321259	-2.406165	-1.749506
H	-1.984293	-2.629297	-2.287374
H	-5.463953	0.407677	-0.026183
H	-5.847236	2.602970	0.700413
H	-4.160510	2.823166	1.061152
H	4.287873	2.337897	-0.227194
H	-5.378776	2.659389	-1.753672
H	-4.790103	4.119166	-0.959114
H	-3.652693	2.859596	-1.433350
H	5.373939	1.579827	-2.501743
H	4.463256	-0.760726	-3.253813

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	1.750082
S1	C12	1.733401
S2	C14	1.724113
S2	C21	1.711891
O3	C13	1.230464
N4	H25	1.008006
N4	C11	1.441860
N4	C13	1.356536
N5	C8	1.353176
N5	C12	1.310684
N6	C16	1.450002
N6	C12	1.333101
N6	H29	1.010358
N7	C20	1.150934
C8	C9	1.377091
C8	C10	1.495073
C9	C13	1.451248
C10	H23	1.090095
C10	C15	1.527710
C10	H22	1.087513
C11	C14	1.502249
C11	H24	1.092866
C11	C20	1.468634
C14	C17	1.363131
C15	H26	1.090054
C15	H28	1.090186
C15	H27	1.089639
C16	H31	1.092655
C16	H30	1.088426
C16	C18	1.519021
C17	C19	1.419182
C17	H32	1.081503
C18	H35	1.090734
C18	H34	1.089983
C18	H33	1.090399
C19	H36	1.080132
C19	C21	1.360323
C21	H37	1.079862

Solvation input


CPCM Dielectric	-0.05192217Eh
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	-1633.85062460	Eh
Nuclear Repulsion	1918.56941966	Eh
Electronic Energy	-3552.42004426	Eh
One Electron Energy	-6052.16949005	Eh
Two Electron Energy	2499.74944579	Eh
Potential Energy	-3262.72827213	Eh
Kinetic Energy	1628.87764754	Eh
Virial Ratio	2.00305301
Dispersion correction	-0.016935986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.87609	15.41781	-2.45828
y	5.98532	-1.67314	4.31217
z	-10.51806	8.86345	-1.65461
μ [Debye]			13.29914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8506246	Eh
Final Single Point Energy	-1633.86756058
CPCM Dielectric	-0.05192217	Eh
Nuclear Repulsion	1918.56941966	Eh
Dispersion correction	-0.016935986	Eh

Report data

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