ethaboxam_CONF147_octanol

Title:	ethaboxam_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397054
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_CONF147_octanol
S	-2.731329	0.072202	-1.119908
S	3.169628	-2.093314	0.575405
O	-0.111703	-0.824225	-1.982470
N	1.171394	0.473282	-0.648717
N	-2.745599	1.218648	1.184346
N	-4.867114	0.936189	0.272030
N	3.645266	1.898325	-2.468678
C	-1.442557	1.009645	0.881284
C	-1.209361	0.415461	-0.336343
C	-0.434832	1.365568	1.933842
C	2.437973	-0.006858	-1.138742
C	-3.541267	0.796575	0.230145
C	-0.021169	-0.033637	-1.050045
C	3.314218	-0.483759	-0.014604
C	0.172762	0.136754	2.606004
C	-5.791542	0.309923	-0.648523
C	4.184492	0.243448	0.740315
C	-6.094030	-1.140985	-0.312916
C	4.744907	-0.509951	1.805816
C	3.121626	1.055465	-1.890053
C	4.283167	-1.788857	1.838803
H	0.351991	2.011434	1.536271
H	-0.948022	1.968356	2.683369
H	2.242508	-0.815423	-1.848323
H	1.210954	1.175645	0.072790
H	-0.602006	-0.479455	3.062947
H	0.865329	0.438519	3.392127
H	0.723455	-0.489604	1.904025
H	-5.236474	1.301057	1.138273
H	-6.708515	0.897831	-0.633115
H	-5.397831	0.398487	-1.664385
H	4.421204	1.281755	0.549052
H	-5.194515	-1.757795	-0.327178
H	-6.548787	-1.226966	0.674514
H	-6.792180	-1.556372	-1.040636
H	5.460440	-0.115235	2.512643
H	4.545530	-2.573062	2.533111

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	1.745906
S1	C12	1.733020
S2	C14	1.720373
S2	C21	1.711385
O3	C13	1.225823
N4	C13	1.356554
N4	H25	1.007696
N4	C11	1.440445
N5	C12	1.312148
N5	C8	1.354048
N6	H29	1.009917
N6	C12	1.333835
N6	C16	1.447133
N7	C20	1.148660
C8	C9	1.374791
C8	C10	1.500023
C9	C13	1.457004
C10	H23	1.090187
C10	C15	1.526747
C10	H22	1.092839
C11	H24	1.093384
C11	C14	1.502972
C11	C20	1.469823
C14	C17	1.362391
C15	H27	1.090275
C15	H28	1.090120
C15	H26	1.090310
C16	C18	1.519627
C16	H31	1.093082
C16	H30	1.089363
C17	H32	1.081987
C17	C19	1.420200
C18	H33	1.090773
C18	H34	1.090511
C18	H35	1.090659
C19	H36	1.080459
C19	C21	1.360108
C21	H37	1.079757

Solvation input


CPCM Dielectric	-0.03751003Eh
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	-1633.85557881	Eh
Nuclear Repulsion	1898.90129955	Eh
Electronic Energy	-3532.75687836	Eh
One Electron Energy	-6011.54809261	Eh
Two Electron Energy	2478.79121425	Eh
Potential Energy	-3262.71927106	Eh
Kinetic Energy	1628.86369225	Eh
Virial Ratio	2.00306464
Dispersion correction	-0.018150924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.55217	14.92885	-1.62331
y	0.39342	-0.54244	-0.14901
z	13.71650	-11.00785	2.70866
μ [Debye]			8.03553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85557881	Eh
Final Single Point Energy	-1633.87372973
CPCM Dielectric	-0.03751003	Eh
Nuclear Repulsion	1898.90129955	Eh
Dispersion correction	-0.018150924	Eh

Report data

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