Hexythiazox_CONF1_octanol

Title:	Hexythiazox_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343038
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Hexythiazox_CONF1_octanol
Cl	-5.504048	-2.804238	-0.105904
S	-1.171768	2.353989	1.423587
O	1.641341	0.309445	-1.916804
O	1.175903	1.399081	2.056476
N	2.532422	0.035087	0.148497
N	0.533661	1.214389	-0.157455
C	3.703496	-0.726369	-0.251123
C	4.966946	0.126790	-0.154097
C	3.821563	-1.983419	0.607682
C	6.210849	-0.679693	-0.511401
C	5.067170	-2.785192	0.246398
C	6.327332	-1.934018	0.347162
C	-0.484957	1.745799	-1.070470
C	-1.770368	1.910552	-0.243730
C	1.619637	0.490761	-0.710064
C	-0.039298	3.059113	-1.690001
C	0.385880	1.571077	1.155665
C	-2.677779	0.713560	-0.204042
C	-2.208152	-0.570302	0.068323
C	-4.036614	0.886179	-0.440832
C	-3.071069	-1.652391	0.093684
C	-4.916783	-0.185995	-0.409354
C	-4.422909	-1.451278	-0.143800
H	3.565350	-1.030434	-1.290243
H	5.060033	0.510424	0.868227
H	4.873149	0.995693	-0.810369
H	2.924429	-2.595191	0.485372
H	3.867507	-1.694835	1.664395
H	7.100577	-0.055914	-0.398291
H	6.167043	-0.965943	-1.567821
H	4.968015	-3.168111	-0.774952
H	5.144198	-3.659469	0.896893
H	7.201710	-2.517164	0.047943
H	6.488946	-1.646274	1.391732
H	-0.667755	1.012653	-1.853791
H	2.453214	0.288301	1.124521
H	-2.326590	2.765789	-0.628220
H	0.894529	2.936328	-2.236547
H	-0.792286	3.411185	-2.395295
H	0.106076	3.831726	-0.933349
H	-1.159663	-0.752497	0.266027
H	-4.424934	1.875165	-0.652660
H	-2.689209	-2.642658	0.302244
H	-5.971151	-0.028019	-0.592407

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.732281
S2	C17	1.763803
S2	C14	1.826172
O3	C15	1.220479
O4	C17	1.210446
N5	C7	1.452903
N5	H36	1.011442
N5	C15	1.333395
N6	C17	1.368704
N6	C13	1.467507
N6	C15	1.417166
C7	C8	1.527613
C7	H24	1.091472
C7	C9	1.526978
C8	H25	1.095895
C8	H26	1.092924
C8	C10	1.524918
C9	H27	1.092737
C9	H28	1.096373
C9	C11	1.524763
C10	H30	1.095391
C10	H29	1.092479
C10	C12	1.524477
C11	C12	1.524027
C11	H31	1.095269
C11	H32	1.092446
C12	H33	1.092762
C12	H34	1.095464
C13	C16	1.518955
C13	C14	1.537181
C13	H35	1.088352
C14	H37	1.090250
C14	C18	1.502584
C16	H40	1.091140
C16	H38	1.088954
C16	H39	1.090131
C18	C20	1.390072
C18	C19	1.393927
C19	H41	1.082410
C19	C21	1.384264
C20	C22	1.387532
C20	H42	1.083401
C21	C23	1.387197
C21	H43	1.081639
C22	C23	1.383969
C22	H44	1.081738

Solvation input


CPCM Dielectric	-0.02614142Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1779.01462367	Eh
Nuclear Repulsion	2215.39043678	Eh
Electronic Energy	-3994.40506045	Eh
One Electron Energy	-6840.93156610	Eh
Two Electron Energy	2846.52650565	Eh
Potential Energy	-3552.56937031	Eh
Kinetic Energy	1773.55474664	Eh
Virial Ratio	2.00307849
Dispersion correction	-0.022381082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.60595	-47.62477	-0.01883
y	0.78490	-0.12273	0.66217
z	-6.39429	6.01816	-0.37613
μ [Debye]			1.93627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1779.01462367	Eh
Final Single Point Energy	-1779.03700476
CPCM Dielectric	-0.02614142	Eh
Nuclear Repulsion	2215.39043678	Eh
Dispersion correction	-0.022381082	Eh

Report data

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