methiozolin_CONF176_water

Title:	methiozolin_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374907
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_CONF176_water
S	3.586844	2.572797	-0.670433
F	-4.689465	-0.255870	-1.155381
F	-0.821142	-2.876317	-0.992332
O	-0.009223	0.423175	1.821459
O	-0.995606	0.152446	-0.785482
N	1.329319	0.280066	1.598728
C	-0.547307	1.556202	1.085721
C	0.673562	2.133578	0.362778
C	-1.607469	1.013459	0.145482
C	1.745611	1.188333	0.801771
C	-1.155888	2.527277	2.077894
C	3.125994	1.284367	0.386863
C	4.201059	0.479211	0.694749
C	-1.892690	-0.408246	-1.718951
C	-2.716505	-1.516021	-1.118073
C	5.388116	0.934441	0.061292
C	4.164078	-0.726890	1.573978
C	5.208954	2.050613	-0.697242
C	-4.071775	-1.405018	-0.846587
C	-2.132486	-2.724850	-0.761020
C	-4.820337	-2.417892	-0.277073
C	-2.826024	-3.771262	-0.190881
C	-4.182780	-3.604454	0.048699
H	0.891532	3.156116	0.680539
H	0.565940	2.149422	-0.723725
H	-2.102702	1.851990	-0.361148
H	-2.373183	0.491689	0.735799
H	-1.551967	3.399058	1.556997
H	-1.971462	2.069909	2.639406
H	-0.402577	2.875461	2.785049
H	-1.286793	-0.799399	-2.536965
H	-2.540628	0.361126	-2.148869
H	6.343065	0.440084	0.174539
H	5.151384	-1.181686	1.635958
H	3.843855	-0.479951	2.586515
H	3.470403	-1.480050	1.198908
H	5.947457	2.585522	-1.274835
H	-5.876485	-2.278228	-0.090111
H	-2.318591	-4.692962	0.060419
H	-4.748816	-4.410741	0.494329

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	1.704299
S1	C12	1.729251
F2	C19	1.340685
F3	C20	1.340176
O4	N6	1.364472
O4	C7	1.454165
O5	C14	1.410851
O5	C9	1.407982
N6	C10	1.278041
C7	C8	1.531839
C7	C9	1.517420
C7	C11	1.515838
C8	C10	1.495156
C8	H24	1.092734
C8	H25	1.091935
C9	H27	1.098652
C9	H26	1.097754
C10	C12	1.444586
C11	H28	1.090052
C11	H29	1.090707
C11	H30	1.090311
C12	C13	1.377982
C13	C17	1.493014
C13	C16	1.420425
C14	H32	1.093886
C14	C15	1.505620
C14	H31	1.090531
C15	C20	1.389184
C15	C19	1.386645
C16	H33	1.081268
C16	C18	1.361364
C17	H35	1.090299
C17	H34	1.088786
C17	H36	1.090464
C18	H37	1.079411
C19	C21	1.382246
C20	C22	1.378779
C21	C23	1.385834
C21	H38	1.081624
C22	C23	1.387808
C22	H39	1.081744
C23	H40	1.081241

Solvation input


CPCM Dielectric	-0.03444208Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18629863	Eh
Nuclear Repulsion	2071.36459176	Eh
Electronic Energy	-3532.55089039	Eh
One Electron Energy	-6122.07695530	Eh
Two Electron Energy	2589.52606491	Eh
Potential Energy	-2917.33642947	Eh
Kinetic Energy	1456.15013084	Eh
Virial Ratio	2.00345855
Dispersion correction	-0.018682099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.11556	-6.92019	-0.80463
y	6.67438	-5.82124	0.85314
z	8.83272	-9.53064	-0.69792
μ [Debye]			3.46876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18629863	Eh
Final Single Point Energy	-1461.20498073
CPCM Dielectric	-0.03444208	Eh
Nuclear Repulsion	2071.36459176	Eh
Dispersion correction	-0.018682099	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License