ethaboxam_CONF257_water

Title:	ethaboxam_CONF257_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396943
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_CONF257_water
S	-2.591758	0.411366	-1.245159
S	3.716401	-2.114860	0.561812
O	0.074962	-0.020386	-2.213664
N	1.240547	0.023390	-0.291943
N	-2.835490	0.426028	1.321287
N	-4.843488	0.698119	0.164707
N	3.118461	2.024515	-2.325438
C	-1.517849	0.263108	1.075653
C	-1.164709	0.236166	-0.256395
C	-0.575167	0.126656	2.235147
C	2.495542	-0.140784	-0.984750
C	-3.525852	0.522723	0.205249
C	0.076162	0.075132	-0.984829
C	3.583200	-0.499584	-0.017699
C	-1.244524	-0.011642	3.592607
C	-5.609766	0.720618	-1.064344
C	4.504493	0.314417	0.568432
C	-7.074170	0.970077	-0.778999
C	5.332001	-0.375879	1.493707
C	2.853656	1.076561	-1.729524
C	5.014948	-1.694762	1.593649
H	0.070699	-0.739480	2.070977
H	0.086234	0.999316	2.254399
H	2.390263	-0.929904	-1.734997
H	1.288618	0.293547	0.678468
H	-0.480000	-0.119348	4.361588
H	-1.886467	-0.890164	3.640695
H	-1.845088	0.860551	3.844454
H	-5.334170	0.691534	1.047187
H	-5.224422	1.507007	-1.719921
H	-5.491877	-0.228600	-1.596642
H	4.595001	1.370220	0.352064
H	-7.634205	0.966659	-1.712475
H	-7.491656	0.194163	-0.136623
H	-7.228112	1.935985	-0.298290
H	6.124946	0.091496	2.058792
H	5.479477	-2.444792	2.216075

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	1.728761
S1	C9	1.744941
S2	C21	1.710963
S2	C14	1.721247
O3	C13	1.232542
N4	C13	1.355935
N4	H25	1.008461
N4	C11	1.442895
N5	C12	1.315861
N5	C8	1.350206
N6	C12	1.329877
N6	H29	1.009744
N6	C16	1.448535
N7	C20	1.150588
C8	C10	1.500565
C8	C9	1.378327
C9	C13	1.447864
C10	C15	1.519823
C10	H23	1.095152
C10	H22	1.092834
C11	C14	1.498975
C11	H24	1.093922
C11	C20	1.471347
C14	C17	1.361957
C15	H26	1.089692
C15	H27	1.089130
C15	H28	1.088497
C16	H30	1.093928
C16	C18	1.512657
C16	H31	1.094648
C17	H32	1.081539
C17	C19	1.420356
C18	H35	1.089843
C18	H33	1.088590
C18	H34	1.090405
C19	C21	1.360134
C19	H36	1.080057
C21	H37	1.079697

Solvation input


CPCM Dielectric	-0.04734999Eh
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	-1633.85329029	Eh
Nuclear Repulsion	1859.53992961	Eh
Electronic Energy	-3493.39321989	Eh
One Electron Energy	-5933.04597540	Eh
Two Electron Energy	2439.65275551	Eh
Potential Energy	-3262.71319402	Eh
Kinetic Energy	1628.85990373	Eh
Virial Ratio	2.00306557
Dispersion correction	-0.015860134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.50586	20.08871	-1.41715
y	2.83919	-3.83005	-0.99086
z	14.27927	-11.17089	3.10839
μ [Debye]			9.04115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85329029	Eh
Final Single Point Energy	-1633.86915042
CPCM Dielectric	-0.04734999	Eh
Nuclear Repulsion	1859.53992961	Eh
Dispersion correction	-0.015860134	Eh

Report data

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