methiozolin_CONF28_octanol

Title:	methiozolin_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374972
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_CONF28_octanol
S	2.463369	0.343092	-1.383890
F	-1.956293	-0.182609	-2.703368
F	-1.950983	-2.230286	1.507857
O	-0.198399	2.539132	2.063467
O	-2.761763	1.076923	-0.033325
N	0.906370	1.731035	1.946793
C	-0.990890	2.439046	0.857375
C	0.035702	2.004443	-0.180965
C	-2.010475	1.329335	1.131528
C	1.055501	1.384222	0.725456
C	-1.641700	3.774877	0.583951
C	2.094988	0.477338	0.298997
C	2.867662	-0.376626	1.054740
C	-3.170021	-0.265330	-0.187554
C	-2.022545	-1.162680	-0.579936
C	3.748266	-1.135709	0.239135
C	2.796381	-0.523825	2.538571
C	3.641636	-0.852522	-1.088487
C	-1.435785	-1.064557	-1.836822
C	-1.435088	-2.081407	0.278369
C	-0.347248	-1.810760	-2.234731
C	-0.338484	-2.851698	-0.061658
C	0.201382	-2.707175	-1.328845
H	0.470170	2.852776	-0.720610
H	-0.366431	1.318549	-0.923550
H	-2.671099	1.631991	1.954306
H	-1.474224	0.433740	1.466056
H	-2.298443	4.072610	1.402830
H	-0.892015	4.553853	0.441292
H	-2.243963	3.723872	-0.323012
H	-3.930396	-0.268809	-0.969527
H	-3.654639	-0.639838	0.718468
H	4.435796	-1.870072	0.636242
H	1.768071	-0.636751	2.883992
H	3.362211	-1.396052	2.863402
H	3.205880	0.347265	3.051980
H	4.200636	-1.284757	-1.904974
H	0.067606	-1.687599	-3.226080
H	0.081609	-3.547587	0.652212
H	1.062559	-3.295791	-1.614533

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	C12	1.727957
S1	C18	1.704426
F2	C19	1.341515
F3	C20	1.341623
O4	N6	1.373735
O4	C7	1.446623
O5	C9	1.408910
O5	C14	1.411419
N6	C10	1.278352
C7	C11	1.510880
C7	C9	1.531722
C7	C8	1.523457
C8	C10	1.498754
C8	H24	1.095284
C8	H25	1.087931
C9	H27	1.096159
C9	H26	1.097720
C10	C12	1.443897
C11	H28	1.091109
C11	H29	1.090497
C11	H30	1.089910
C12	C13	1.377471
C13	C17	1.492817
C13	C16	1.420170
C14	H32	1.093612
C14	H31	1.090717
C14	C15	1.508609
C15	C19	1.390567
C15	C20	1.387751
C16	C18	1.361670
C16	H33	1.081518
C17	H34	1.090637
C17	H36	1.090906
C17	H35	1.089247
C18	H37	1.079796
C19	C21	1.378428
C20	C22	1.382573
C21	H38	1.081686
C21	C23	1.387510
C22	H39	1.081827
C22	C23	1.384957
C23	H40	1.081532

Solvation input


CPCM Dielectric	-0.02377946Eh
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	-1461.19213367	Eh
Nuclear Repulsion	2235.80046774	Eh
Electronic Energy	-3696.99260140	Eh
One Electron Energy	-6449.43187983	Eh
Two Electron Energy	2752.43927843	Eh
Potential Energy	-2917.33234522	Eh
Kinetic Energy	1456.14021155	Eh
Virial Ratio	2.00346939
Dispersion correction	-0.024732083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.23637	-3.69090	0.54547
y	5.89147	-7.36125	-1.46978
z	7.11429	-8.35418	-1.23989
μ [Debye]			5.08050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19213367	Eh
Final Single Point Energy	-1461.21686575
CPCM Dielectric	-0.02377946	Eh
Nuclear Repulsion	2235.80046774	Eh
Dispersion correction	-0.024732083	Eh

Report data

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