ethaboxam_CONF254_water

Title:	ethaboxam_CONF254_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396944
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_CONF254_water
S	-2.207977	0.284974	1.351976
S	2.858590	1.645418	0.108376
O	0.475204	-0.605990	1.864783
N	1.229650	-0.839343	-0.253158
N	-3.032665	-0.104896	-1.057704
N	-4.664992	0.715704	0.393556
N	3.517051	-3.089916	-1.303520
C	-1.732073	-0.470053	-1.048666
C	-1.088633	-0.327658	0.161755
C	-1.119815	-0.994084	-2.314667
C	2.576447	-1.133129	0.156004
C	-3.425767	0.312890	0.126134
C	0.246177	-0.602436	0.656257
C	3.503804	0.053758	0.082970
C	-2.119225	-1.409293	-3.382223
C	-5.075461	1.253961	1.674311
C	4.864938	0.065280	0.069028
C	-6.572339	1.468137	1.710067
C	5.395750	1.383130	0.077831
C	3.103910	-2.228099	-0.663261
C	4.425092	2.336019	0.100531
H	-0.458249	-0.224827	-2.727676
H	-0.481930	-1.848541	-2.079806
H	2.543769	-1.502314	1.185221
H	1.076953	-0.652829	-1.233079
H	-1.582333	-1.796378	-4.247852
H	-2.731939	-0.575445	-3.719167
H	-2.784295	-2.196366	-3.028090
H	-5.302575	0.780104	-0.386942
H	-4.786921	0.556885	2.466372
H	-4.558446	2.198197	1.872402
H	5.471377	-0.830248	0.052880
H	-6.893785	2.163982	0.934318
H	-7.112460	0.530736	1.578032
H	-6.859030	1.888345	2.672607
H	6.452434	1.607409	0.064400
H	4.545311	3.408735	0.103738

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	1.744957
S1	C12	1.728144
S2	C14	1.717652
S2	C21	1.711993
O3	C13	1.230041
N4	C13	1.360287
N4	C11	1.437910
N4	H25	1.009133
N5	C12	1.315502
N5	C8	1.350911
N6	C16	1.448633
N6	H29	1.009870
N6	C12	1.330208
N7	C20	1.150368
C8	C9	1.378191
C8	C10	1.500742
C9	C13	1.449742
C10	C15	1.520163
C10	H23	1.091858
C10	H22	1.095446
C11	H24	1.093916
C11	C20	1.465732
C11	C14	1.507987
C14	C17	1.361254
C15	H26	1.089679
C15	H27	1.088234
C15	H28	1.089593
C16	C18	1.512545
C16	H30	1.093861
C16	H31	1.094590
C17	C19	1.420763
C17	H32	1.081665
C18	H34	1.089901
C18	H35	1.088692
C18	H33	1.090557
C19	H36	1.080307
C19	C21	1.360401
C21	H37	1.079436

Solvation input


CPCM Dielectric	-0.04418823Eh
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	-1633.85037045	Eh
Nuclear Repulsion	1876.30807415	Eh
Electronic Energy	-3510.15844460	Eh
One Electron Energy	-5966.65951990	Eh
Two Electron Energy	2456.50107530	Eh
Potential Energy	-3262.70578136	Eh
Kinetic Energy	1628.85541091	Eh
Virial Ratio	2.00306655
Dispersion correction	-0.015939789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.00711	20.14580	-1.86131
y	2.93873	-0.92742	2.01132
z	-6.48522	5.93722	-0.54800
μ [Debye]			7.10347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85037045	Eh
Final Single Point Energy	-1633.86631024
CPCM Dielectric	-0.04418823	Eh
Nuclear Repulsion	1876.30807415	Eh
Dispersion correction	-0.015939789	Eh

Report data

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