ethaboxam_CONF184_octanol

Title:	ethaboxam_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397044
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_CONF184_octanol
S	-2.593639	-0.249492	-1.275655
S	3.508079	-0.407718	1.620127
O	0.182585	-0.850062	-2.008281
N	1.196239	0.401469	-0.419472
N	-2.870892	0.365574	1.209420
N	-4.886104	0.163231	0.056550
N	3.626801	2.553436	-1.385730
C	-1.535866	0.298054	0.987050
C	-1.167115	0.006008	-0.302875
C	-0.641045	0.525272	2.165039
C	2.522242	0.220530	-0.949597
C	-3.555201	0.123663	0.118307
C	0.109076	-0.193970	-0.977267
C	3.427719	-0.616086	-0.087739
C	-0.446045	2.007692	2.475513
C	-5.658966	-0.235176	-1.100418
C	4.304829	-1.566775	-0.511013
C	-7.110555	0.159942	-0.930526
C	5.048526	-2.139882	0.555295
C	3.133880	1.532417	-1.198257
C	4.718279	-1.610486	1.763283
H	-1.103357	0.039076	3.026033
H	0.322023	0.034762	2.023345
H	2.438706	-0.274709	-1.921127
H	1.068082	1.093513	0.301125
H	0.026223	2.541524	1.648781
H	0.186412	2.132092	3.354476
H	-1.399507	2.495950	2.678078
H	-5.365925	0.275841	0.938348
H	-5.252811	0.256445	-1.988985
H	-5.579990	-1.314944	-1.265103
H	4.414241	-1.848506	-1.549470
H	-7.217305	1.239108	-0.823116
H	-7.683370	-0.150228	-1.803186
H	-7.554341	-0.318390	-0.056526
H	5.788865	-2.916455	0.427361
H	5.114695	-1.867487	2.734326

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	1.745437
S1	C12	1.734063
S2	C21	1.712229
S2	C14	1.722406
O3	C13	1.224275
N4	H25	1.007278
N4	C11	1.439464
N4	C13	1.359267
N5	C8	1.355102
N5	C12	1.310468
N6	H29	1.010187
N6	C12	1.332922
N6	C16	1.447280
N7	C20	1.149172
C8	C10	1.496660
C8	C9	1.373017
C9	C13	1.457209
C10	C15	1.527085
C10	H22	1.091526
C10	H23	1.090035
C11	H24	1.093668
C11	C20	1.468666
C11	C14	1.504199
C14	C17	1.360989
C15	H26	1.091558
C15	H28	1.090192
C15	H27	1.089979
C16	C18	1.513966
C16	H31	1.095106
C16	H30	1.093711
C17	H32	1.081543
C17	C19	1.420757
C18	H35	1.090699
C18	H34	1.088971
C18	H33	1.089739
C19	H36	1.080525
C19	C21	1.359617
C21	H37	1.079870

Solvation input


CPCM Dielectric	-0.03736816Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85647158	Eh
Nuclear Repulsion	1874.60271559	Eh
Electronic Energy	-3508.45918718	Eh
One Electron Energy	-5962.94548470	Eh
Two Electron Energy	2454.48629753	Eh
Potential Energy	-3262.72199601	Eh
Kinetic Energy	1628.86552443	Eh
Virial Ratio	2.00306406
Dispersion correction	-0.016615564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.81726	19.01524	-1.80202
y	1.46445	-2.43317	-0.96872
z	7.05213	-5.57111	1.48102
μ [Debye]			6.41979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85647158	Eh
Final Single Point Energy	-1633.87308715
CPCM Dielectric	-0.03736816	Eh
Nuclear Repulsion	1874.60271559	Eh
Dispersion correction	-0.016615564	Eh

Report data

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