methiozolin_CONF242_octanol

Title:	methiozolin_CONF242_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374988
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_CONF242_octanol
S	2.911920	1.012555	-0.970989
F	-0.445411	-0.433577	-2.229726
F	-3.749772	-2.565502	0.312381
O	-0.626664	2.147290	2.185441
O	-1.802974	0.633954	0.158380
N	0.485857	1.357089	2.112779
C	-0.926372	2.727117	0.890477
C	0.347289	2.469021	0.084802
C	-2.125094	1.991407	0.312221
C	1.043071	1.484168	0.971304
C	-1.247373	4.195463	1.079358
C	2.241816	0.766651	0.604466
C	2.989542	-0.131808	1.333201
C	-2.718746	-0.076307	-0.641620
C	-2.131335	-1.423861	-0.942275
C	4.104009	-0.603327	0.589228
C	2.692536	-0.573594	2.727830
C	4.188645	-0.073697	-0.662100
C	-0.986915	-1.548150	-1.722205
C	-2.651763	-2.613426	-0.454240
C	-0.389217	-2.755352	-2.015722
C	-2.100567	-3.852356	-0.722162
C	-0.960614	-3.912181	-1.506611
H	0.955880	3.370769	-0.030849
H	0.148105	2.081596	-0.915407
H	-2.376941	2.450495	-0.653906
H	-2.997187	2.121298	0.968669
H	-1.456798	4.662722	0.116601
H	-2.121713	4.337428	1.716309
H	-0.406119	4.723071	1.529292
H	-2.911037	0.459782	-1.579767
H	-3.686546	-0.176120	-0.140007
H	4.816673	-1.316583	0.980544
H	3.415445	-1.320207	3.053918
H	2.730199	0.259081	3.432116
H	1.695925	-1.008561	2.810608
H	4.935087	-0.269933	-1.417014
H	0.500604	-2.787984	-2.630244
H	-2.555035	-4.748535	-0.321537
H	-0.512063	-4.871269	-1.726886

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	1.704518
S1	C12	1.729615
F2	C19	1.339058
F3	C20	1.340011
O4	C7	1.450157
O4	N6	1.366529
O5	C9	1.403605
O5	C14	1.408229
N6	C10	1.276559
C7	C11	1.514846
C7	C9	1.520718
C7	C8	1.529032
C8	H24	1.094033
C8	H25	1.090958
C8	C10	1.496641
C9	H26	1.098904
C9	H27	1.099246
C10	C12	1.444434
C11	H29	1.091023
C11	H28	1.090454
C11	H30	1.090192
C12	C13	1.377453
C13	C17	1.492775
C13	C16	1.420515
C14	H31	1.097491
C14	H32	1.094630
C14	C15	1.500449
C15	C19	1.390480
C15	C20	1.387115
C16	C18	1.361430
C16	H33	1.081551
C17	H36	1.090542
C17	H34	1.089202
C17	H35	1.091231
C18	H37	1.079620
C19	C21	1.378670
C20	C22	1.382225
C21	H38	1.081889
C21	C23	1.387062
C22	C23	1.385075
C22	H39	1.081748
C23	H40	1.081466

Solvation input


CPCM Dielectric	-0.02865586Eh
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	-1461.19465559	Eh
Nuclear Repulsion	2147.53846629	Eh
Electronic Energy	-3608.73312188	Eh
One Electron Energy	-6274.33790590	Eh
Two Electron Energy	2665.60478402	Eh
Potential Energy	-2917.34359675	Eh
Kinetic Energy	1456.14894116	Eh
Virial Ratio	2.00346511
Dispersion correction	-0.019799547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.00804	-3.84823	0.15981
y	10.28020	-10.32331	-0.04311
z	6.56008	-8.43936	-1.87928
μ [Debye]			4.79524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19465559	Eh
Final Single Point Energy	-1461.21445514
CPCM Dielectric	-0.02865586	Eh
Nuclear Repulsion	2147.53846629	Eh
Dispersion correction	-0.019799547	Eh

Report data

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