methiozolin_CONF13_octanol

Title:	methiozolin_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375025
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_CONF13_octanol
S	3.090382	1.054257	-0.956204
F	-3.646064	-1.358377	0.826900
F	-0.343538	-0.713558	-2.419772
O	-1.160516	0.921846	1.397073
O	-2.148692	1.390363	-1.449759
N	0.039748	0.280464	1.380731
C	-1.095928	2.162862	0.646547
C	0.271677	2.100147	-0.039471
C	-2.273954	2.215676	-0.319345
C	0.854971	0.885049	0.607484
C	-1.193862	3.307713	1.640514
C	2.196594	0.398890	0.368585
C	2.917492	-0.567111	1.034060
C	-2.819692	0.152499	-1.441554
C	-2.032385	-0.975245	-0.826678
C	4.197448	-0.754576	0.444272
C	2.453129	-1.333716	2.228460
C	4.427537	0.048336	-0.630476
C	-2.468247	-1.691805	0.277157
C	-0.808381	-1.371317	-1.347153
C	-1.760875	-2.737088	0.837085
C	-0.054848	-2.406671	-0.833149
C	-0.545585	-3.088996	0.269976
H	0.871486	2.991365	0.156954
H	0.208992	1.983013	-1.124089
H	-2.349149	3.243333	-0.687285
H	-3.200850	2.008277	0.230496
H	-0.397818	3.244309	2.384076
H	-1.096943	4.267289	1.131411
H	-2.150577	3.300546	2.166231
H	-3.024149	-0.087674	-2.487256
H	-3.792494	0.242562	-0.951629
H	4.921938	-1.465253	0.818354
H	2.042864	-0.679490	2.998167
H	1.668896	-2.046664	1.969806
H	3.279823	-1.892622	2.665540
H	5.313534	0.095117	-1.245676
H	-2.150415	-3.261763	1.699356
H	0.893920	-2.670520	-1.281222
H	0.024327	-3.906256	0.691122

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	1.704687
S1	C12	1.727260
F2	C19	1.341881
F3	C20	1.341357
O4	C7	1.451751
O4	N6	1.360982
O5	C9	1.405229
O5	C14	1.408054
N6	C10	1.275940
C7	C11	1.519291
C7	C9	1.524297
C7	C8	1.531306
C8	H24	1.092073
C8	C10	1.495074
C8	H25	1.092724
C9	H26	1.094127
C9	H27	1.097486
C10	C12	1.446850
C11	H29	1.090580
C11	H30	1.091665
C11	H28	1.091142
C12	C13	1.376847
C13	C17	1.493288
C13	C16	1.421717
C14	C15	1.506563
C14	H32	1.092923
C14	H31	1.092236
C15	C20	1.387787
C15	C19	1.386321
C16	H33	1.081612
C16	C18	1.361136
C17	H36	1.089421
C17	H34	1.090311
C17	H35	1.090971
C18	H37	1.079653
C19	C21	1.380765
C20	C22	1.379844
C21	C23	1.386500
C21	H38	1.081913
C22	H39	1.081918
C22	C23	1.386822
C23	H40	1.081701

Solvation input


CPCM Dielectric	-0.02450661Eh
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	-1461.19102646	Eh
Nuclear Repulsion	2252.61175904	Eh
Electronic Energy	-3713.80278551	Eh
One Electron Energy	-6484.52040984	Eh
Two Electron Energy	2770.71762433	Eh
Potential Energy	-2917.34694521	Eh
Kinetic Energy	1456.15591875	Eh
Virial Ratio	2.00345781
Dispersion correction	-0.025007084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59049	-3.83294	0.75755
y	7.08993	-6.71744	0.37250
z	10.00413	-9.95863	0.04551
μ [Debye]			2.14884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19102646	Eh
Final Single Point Energy	-1461.21603355
CPCM Dielectric	-0.02450661	Eh
Nuclear Repulsion	2252.61175904	Eh
Dispersion correction	-0.025007084	Eh

Report data

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