methiozolin_CONF246_octanol

Title:	methiozolin_CONF246_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374985
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_CONF246_octanol
S	3.365620	0.145865	2.104287
F	-4.227796	-1.650525	0.551766
F	-0.785270	-1.003337	-2.555880
O	-0.349423	2.348910	1.798950
O	-2.161002	1.149028	-1.080462
N	0.823077	1.653914	1.932469
C	-0.758044	2.360905	0.411327
C	0.519603	1.983930	-0.338563
C	-1.822707	1.271637	0.279533
C	1.331228	1.420804	0.784746
C	-1.290495	3.737203	0.074808
C	2.579173	0.701728	0.665283
C	3.289269	0.359748	-0.462985
C	-3.073729	0.115635	-1.367901
C	-2.534564	-1.248544	-1.018558
C	4.473442	-0.357779	-0.132611
C	2.917419	0.657977	-1.882392
C	4.640156	-0.545160	1.203297
C	-3.104841	-2.064616	-0.051921
C	-1.375143	-1.741968	-1.605124
C	-2.577539	-3.284401	0.326473
C	-0.798909	-2.947350	-1.263625
C	-1.412135	-3.716120	-0.285064
H	1.024234	2.850536	-0.775892
H	0.343859	1.272514	-1.142643
H	-2.702121	1.535517	0.883222
H	-1.422823	0.329414	0.677993
H	-2.159698	3.988673	0.684771
H	-0.526557	4.499293	0.233486
H	-1.593084	3.784595	-0.971051
H	-3.276294	0.178040	-2.438383
H	-4.026283	0.285655	-0.856814
H	5.171403	-0.716724	-0.876622
H	3.732605	0.380477	-2.549378
H	2.037182	0.096309	-2.199444
H	2.709585	1.714770	-2.046778
H	5.451940	-1.053390	1.702232
H	-3.066124	-3.876625	1.088619
H	0.108649	-3.276652	-1.751763
H	-0.976837	-4.663836	0.001024

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	1.706968
S1	C12	1.731535
F2	C19	1.340499
F3	C20	1.340695
O4	C7	1.446587
O4	N6	1.369527
O5	C14	1.408401
O5	C9	1.406792
N6	C10	1.276646
C7	C8	1.528668
C7	C11	1.513587
C7	C9	1.528850
C8	H24	1.094036
C8	H25	1.087908
C8	C10	1.495884
C9	H27	1.098391
C9	H26	1.098837
C10	C12	1.445236
C11	H28	1.091241
C11	H30	1.089783
C11	H29	1.090670
C12	C13	1.376290
C13	C17	1.497307
C13	C16	1.423467
C14	H32	1.094292
C14	H31	1.091265
C14	C15	1.507887
C15	C19	1.387651
C15	C20	1.389886
C16	C18	1.359248
C16	H33	1.081454
C17	H36	1.089509
C17	H34	1.089222
C17	H35	1.091242
C18	H37	1.079920
C19	C21	1.381704
C20	C22	1.378990
C21	H38	1.081809
C21	C23	1.385108
C22	C23	1.387312
C22	H39	1.081841
C23	H40	1.081433

Solvation input


CPCM Dielectric	-0.02586329Eh
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	-1461.19329534	Eh
Nuclear Repulsion	2131.13960982	Eh
Electronic Energy	-3592.33290516	Eh
One Electron Energy	-6240.16876008	Eh
Two Electron Energy	2647.83585492	Eh
Potential Energy	-2917.33384313	Eh
Kinetic Energy	1456.14054779	Eh
Virial Ratio	2.00346996
Dispersion correction	-0.020633465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.42260	-5.08172	0.34089
y	9.34156	-10.54472	-1.20316
z	-7.94470	6.08044	-1.86426
μ [Debye]			5.70591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19329534	Eh
Final Single Point Energy	-1461.21392881
CPCM Dielectric	-0.02586329	Eh
Nuclear Repulsion	2131.13960982	Eh
Dispersion correction	-0.020633465	Eh

Report data

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