methiozolin_CONF101_octanol

Title:	methiozolin_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375035
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_CONF101_octanol
S	2.770735	-0.055392	-0.601884
F	-0.719290	-1.877941	1.149539
F	-2.916150	-0.474661	-2.737139
O	-0.591841	2.716213	1.571103
O	-2.222042	0.704131	0.755996
N	0.395995	1.825651	1.886560
C	-0.917250	2.635858	0.158285
C	0.242635	1.827227	-0.424166
C	-2.251053	1.911602	0.029913
C	0.868550	1.298329	0.825102
C	-1.020079	4.041377	-0.397033
C	1.907779	0.293766	0.852549
C	2.330604	-0.501968	1.893542
C	-2.837887	-0.404388	0.138102
C	-1.868229	-1.142535	-0.746095
C	3.355343	-1.394799	1.478544
C	1.793860	-0.468593	3.286263
C	3.691891	-1.265962	0.165356
C	-0.800875	-1.836705	-0.187634
C	-1.912941	-1.129562	-2.131982
C	0.164550	-2.483070	-0.928547
C	-0.974367	-1.760055	-2.927858
C	0.067325	-2.435051	-2.311962
H	0.948175	2.456478	-0.976485
H	-0.082148	1.036207	-1.102520
H	-2.448274	1.750069	-1.036105
H	-3.058140	2.550715	0.411403
H	-1.798071	4.616682	0.106958
H	-0.074279	4.572551	-0.287436
H	-1.264009	4.010907	-1.459839
H	-3.729615	-0.111348	-0.422135
H	-3.181488	-1.062087	0.938508
H	3.819256	-2.111776	2.142231
H	0.704463	-0.435133	3.302938
H	2.116271	-1.349496	3.840366
H	2.142835	0.410771	3.830055
H	4.437763	-1.820023	-0.384449
H	0.975735	-3.006066	-0.439631
H	-1.057738	-1.721131	-4.005864
H	0.814373	-2.930603	-2.917156

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	1.726841
S1	C18	1.703721
F2	C19	1.340294
F3	C20	1.342214
O4	C7	1.452034
O4	N6	1.366907
O5	C9	1.409264
O5	C14	1.410628
N6	C10	1.275958
C7	C9	1.523173
C7	C11	1.514739
C7	C8	1.529205
C8	H24	1.094897
C8	C10	1.494046
C8	H25	1.091495
C9	H27	1.097902
C9	H26	1.096076
C10	C12	1.445648
C11	H29	1.090273
C11	H30	1.090865
C11	H28	1.090988
C12	C13	1.376822
C13	C17	1.492943
C13	C16	1.421077
C14	H31	1.093122
C14	H32	1.091457
C14	C15	1.505623
C15	C20	1.386669
C15	C19	1.390322
C16	C18	1.361736
C16	H33	1.081551
C17	H36	1.091226
C17	H34	1.090038
C17	H35	1.089481
C18	H37	1.079627
C19	C21	1.377964
C20	C22	1.382701
C21	C23	1.387658
C21	H38	1.081936
C22	H39	1.081925
C22	C23	1.385666
C23	H40	1.081625

Solvation input


CPCM Dielectric	-0.02925622Eh
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	-1461.19102766	Eh
Nuclear Repulsion	2251.48220931	Eh
Electronic Energy	-3712.67323697	Eh
One Electron Energy	-6481.53754521	Eh
Two Electron Energy	2768.86430824	Eh
Potential Energy	-2917.33806033	Eh
Kinetic Energy	1456.14703267	Eh
Virial Ratio	2.00346393
Dispersion correction	-0.025032866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.49034	-2.12024	0.37010
y	8.38517	-9.31694	-0.93177
z	2.93669	-5.31487	-2.37819
μ [Debye]			6.56008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19102766	Eh
Final Single Point Energy	-1461.21606053
CPCM Dielectric	-0.02925622	Eh
Nuclear Repulsion	2251.48220931	Eh
Dispersion correction	-0.025032866	Eh

Report data

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