ethaboxam_CONF97_water

Title:	ethaboxam_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396923
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_CONF97_water
S	-2.125563	0.813264	-0.795474
S	2.655491	-1.575725	-1.267530
O	1.009997	0.230228	1.530513
N	0.916451	0.916105	-0.596928
N	-3.201568	-0.556856	1.094153
N	-4.709808	0.133034	-0.547420
N	3.087807	2.950551	1.076436
C	-1.881793	-0.490701	1.387783
C	-1.105770	0.202627	0.487387
C	-1.400187	-1.213694	2.605306
C	2.340252	1.124518	-0.644720
C	-3.486845	0.074652	-0.018650
C	0.327060	0.437124	0.531862
C	3.152139	-0.132784	-0.472086
C	-0.740273	-2.547099	2.258223
C	-5.081424	1.021962	-1.631175
C	4.312388	-0.317530	0.212890
C	-5.288621	2.463927	-1.200718
C	4.811741	-1.644012	0.094047
C	2.757372	2.133676	0.337079
C	4.018377	-2.432607	-0.677468
H	-0.706890	-0.592817	3.169136
H	-2.261829	-1.394425	3.248038
H	2.551519	1.556435	-1.627380
H	0.415505	1.050853	-1.461314
H	-0.423060	-3.059241	3.166580
H	0.138495	-2.411953	1.628089
H	-1.432482	-3.204048	1.731164
H	-5.453139	-0.200594	0.049901
H	-4.325902	0.955940	-2.417971
H	-5.996897	0.627160	-2.067086
H	4.800058	0.456639	0.789349
H	-4.385680	2.896202	-0.768290
H	-5.567308	3.070780	-2.062302
H	-6.088310	2.539430	-0.463928
H	5.715909	-1.991357	0.572675
H	4.151723	-3.475498	-0.922405

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	1.748882
S1	C12	1.732655
S2	C21	1.714607
S2	C14	1.720892
O3	C13	1.227401
N4	C11	1.439767
N4	H25	1.008101
N4	C13	1.360504
N5	C8	1.353662
N5	C12	1.310922
N6	C12	1.333658
N6	H29	1.010268
N6	C16	1.450109
N7	C20	1.150270
C8	C9	1.376092
C8	C10	1.495669
C9	C13	1.452573
C10	H22	1.088142
C10	C15	1.527718
C10	H23	1.090044
C11	C20	1.468441
C11	H24	1.093987
C11	C14	1.506576
C14	C17	1.359964
C15	H28	1.090196
C15	H27	1.089755
C15	H26	1.089966
C16	C18	1.519041
C16	H30	1.092804
C16	H31	1.088107
C17	C19	1.422333
C17	H32	1.081418
C18	H33	1.090485
C18	H35	1.089983
C18	H34	1.090075
C19	H36	1.080395
C19	C21	1.358876
C21	H37	1.079536

Solvation input


CPCM Dielectric	-0.05150839Eh
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	-1633.85036897	Eh
Nuclear Repulsion	1922.12307843	Eh
Electronic Energy	-3555.97344741	Eh
One Electron Energy	-6059.22162024	Eh
Two Electron Energy	2503.24817284	Eh
Potential Energy	-3262.71786158	Eh
Kinetic Energy	1628.86749261	Eh
Virial Ratio	2.00305910
Dispersion correction	-0.017466342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.36093	14.81014	-2.55079
y	-3.32896	2.75800	-0.57096
z	1.81172	-5.26175	-3.45004
μ [Debye]			11.00198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85036897	Eh
Final Single Point Energy	-1633.86783532
CPCM Dielectric	-0.05150839	Eh
Nuclear Repulsion	1922.12307843	Eh
Dispersion correction	-0.017466342	Eh

Report data

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