methiozolin_CONF241_octanol

Title:	methiozolin_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374989
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17F2NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
methiozolin_CONF241_octanol
S	2.897130	1.010322	-0.973894
F	-0.448577	-0.419287	-2.245972
F	-3.712583	-2.570322	0.331102
O	-0.631443	2.153307	2.190412
O	-1.802986	0.636910	0.162364
N	0.478079	1.358782	2.115061
C	-0.932925	2.731932	0.895372
C	0.340704	2.475119	0.089558
C	-2.129903	1.993095	0.317166
C	1.033678	1.485181	0.972703
C	-1.257078	4.199591	1.083615
C	2.227280	0.761526	0.601275
C	2.968974	-0.146558	1.324216
C	-2.712676	-0.076641	-0.641635
C	-2.115549	-1.419893	-0.942087
C	4.078766	-0.622783	0.576301
C	2.670416	-0.593464	2.716871
C	4.165853	-0.087286	-0.672362
C	-0.975136	-1.536684	-1.728926
C	-2.620175	-2.611894	-0.443702
C	-0.366785	-2.739239	-2.019582
C	-2.058191	-3.846582	-0.708560
C	-0.922955	-3.898991	-1.500366
H	0.951327	3.376121	-0.021379
H	0.141377	2.092610	-0.912484
H	-2.383520	2.451962	-0.648582
H	-3.002111	2.119694	0.974084
H	-2.131940	4.339896	1.720223
H	-0.417150	4.729287	1.533539
H	-1.467305	4.665910	0.120589
H	-2.905209	0.460041	-1.579293
H	-3.681377	-0.183232	-0.143210
H	4.786273	-1.343701	0.962892
H	2.723151	0.233856	3.426524
H	1.667766	-1.014016	2.800488
H	3.383383	-1.352810	3.035307
H	4.909743	-0.285336	-1.429314
H	0.519503	-2.766105	-2.639454
H	-2.500638	-4.745126	-0.299858
H	-0.465942	-4.854637	-1.718177

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	C18	1.704501
S1	C12	1.729669
F2	C19	1.339096
F3	C20	1.339927
O4	C7	1.450113
O4	N6	1.366743
O5	C9	1.403594
O5	C14	1.408228
N6	C10	1.276577
C7	C11	1.514772
C7	C9	1.520841
C7	C8	1.528862
C8	H24	1.094062
C8	H25	1.090932
C8	C10	1.496708
C9	H26	1.098886
C9	H27	1.099234
C10	C12	1.444410
C11	H28	1.091026
C11	H30	1.090444
C11	H29	1.090178
C12	C13	1.377451
C13	C17	1.492766
C13	C16	1.420495
C14	H31	1.097406
C14	H32	1.094610
C14	C15	1.500386
C15	C19	1.390431
C15	C20	1.387048
C16	C18	1.361433
C16	H33	1.081546
C17	H35	1.090487
C17	H36	1.089188
C17	H34	1.091259
C18	H37	1.079617
C19	C21	1.378663
C20	C22	1.382183
C21	H38	1.081882
C21	C23	1.387060
C22	C23	1.385086
C22	H39	1.081748
C23	H40	1.081463

Solvation input


CPCM Dielectric	-0.02864837Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.19463506	Eh
Nuclear Repulsion	2149.93594747	Eh
Electronic Energy	-3611.13058253	Eh
One Electron Energy	-6279.13472546	Eh
Two Electron Energy	2668.00414293	Eh
Potential Energy	-2917.34458880	Eh
Kinetic Energy	1456.14995374	Eh
Virial Ratio	2.00346440
Dispersion correction	-0.019867543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.92240	-3.76116	0.16124
y	10.22359	-10.27316	-0.04957
z	6.54623	-8.42844	-1.88221
μ [Debye]			4.80338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19463506	Eh
Final Single Point Energy	-1461.2145026
CPCM Dielectric	-0.02864837	Eh
Nuclear Repulsion	2149.93594747	Eh
Dispersion correction	-0.019867543	Eh

Report data

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