ethaboxam_CONF222_octanol

Title:	ethaboxam_CONF222_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397031
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_CONF222_octanol
S	-2.396723	-1.002250	1.196117
S	3.795805	-0.338808	1.779867
O	0.259774	-1.938544	0.801550
N	1.114902	-0.314072	-0.511161
N	-3.078316	1.038981	-0.215919
N	-4.796722	0.205786	1.121600
N	3.055818	-1.269708	-3.102040
C	-1.770220	0.816290	-0.491334
C	-1.201092	-0.243862	0.171902
C	-1.135049	1.701762	-1.520188
C	2.424842	-0.909546	-0.587784
C	-3.546964	0.177153	0.654326
C	0.101114	-0.892458	0.180315
C	3.479444	-0.095975	0.106752
C	-1.027927	1.026080	-2.885920
C	-5.800026	1.117404	0.604821
C	4.228747	0.925169	-0.395921
C	-6.425020	0.653778	-0.699873
C	5.071915	1.515560	0.582094
C	2.786850	-1.112199	-1.996193
C	4.941334	0.931722	1.804013
H	-1.755193	2.593970	-1.610270
H	-0.157646	2.061388	-1.190617
H	2.361242	-1.905414	-0.140795
H	1.016682	0.610182	-0.900321
H	-2.012051	0.731964	-3.251263
H	-0.404087	0.132479	-2.856369
H	-0.593202	1.710947	-3.614240
H	-5.117125	-0.558078	1.695109
H	-6.564367	1.216422	1.375007
H	-5.345199	2.099777	0.482231
H	4.186998	1.246566	-1.428294
H	-7.179877	1.369916	-1.027640
H	-5.680032	0.569568	-1.491229
H	-6.912599	-0.314726	-0.583130
H	5.746073	2.335786	0.381911
H	5.462237	1.178574	2.717164

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	1.747485
S1	C12	1.734239
S2	C14	1.719990
S2	C21	1.710867
O3	C13	1.226948
N4	C11	1.440973
N4	C13	1.356627
N4	H25	1.007640
N5	C8	1.355197
N5	C12	1.311375
N6	C12	1.334564
N6	H29	1.007501
N6	C16	1.450768
N7	C20	1.148934
C8	C10	1.498681
C8	C9	1.373940
C9	C13	1.454815
C10	C15	1.527496
C10	H22	1.090288
C10	H23	1.092366
C11	H24	1.093434
C11	C20	1.468242
C11	C14	1.502153
C14	C17	1.362670
C15	H28	1.090174
C15	H26	1.090174
C15	H27	1.090217
C16	H31	1.089474
C16	H30	1.089591
C16	C18	1.519142
C17	H32	1.082050
C17	C19	1.419862
C18	H34	1.090111
C18	H35	1.090579
C18	H33	1.090914
C19	H36	1.080432
C19	C21	1.360516
C21	H37	1.079871

Solvation input


CPCM Dielectric	-0.03711808Eh
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	-1633.85604563	Eh
Nuclear Repulsion	1875.75447544	Eh
Electronic Energy	-3509.61052107	Eh
One Electron Energy	-5965.53951373	Eh
Two Electron Energy	2455.92899265	Eh
Potential Energy	-3262.72583906	Eh
Kinetic Energy	1628.86979343	Eh
Virial Ratio	2.00306117
Dispersion correction	-0.017088969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.56548	20.03734	-1.52814
y	13.97597	-11.83787	2.13810
z	-11.06078	12.03446	0.97368
μ [Debye]			7.12372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85604563	Eh
Final Single Point Energy	-1633.8731346
CPCM Dielectric	-0.03711808	Eh
Nuclear Repulsion	1875.75447544	Eh
Dispersion correction	-0.017088969	Eh

Report data

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