methiozolin_CONF193_octanol

Title:	methiozolin_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375003
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_CONF193_octanol
S	2.947679	1.224905	-0.766602
F	-0.104182	-0.229502	-2.116566
F	-3.295603	-2.620382	0.324822
O	-0.799371	2.230349	2.194255
O	-1.807102	0.702454	0.147557
N	0.261282	1.367662	2.081528
C	-1.086291	2.829152	0.905384
C	0.224516	2.637208	0.145977
C	-2.218061	2.038667	0.258930
C	0.828664	1.526244	0.949877
C	-1.491174	4.271099	1.116572
C	1.907073	0.675780	0.500879
C	2.229614	-0.601269	0.899676
C	-2.527966	-0.092917	-0.762368
C	-1.746701	-1.365709	-0.903663
C	3.336530	-1.110431	0.165836
C	1.504197	-1.398507	1.932965
C	3.823595	-0.239633	-0.758869
C	-0.511170	-1.367332	-1.539700
C	-2.120871	-2.564923	-0.317068
C	0.309873	-2.473004	-1.610280
C	-1.341912	-3.706006	-0.357775
C	-0.119326	-3.647003	-1.007690
H	0.861705	3.526882	0.188259
H	0.080988	2.385140	-0.904684
H	-2.431746	2.476471	-0.725696
H	-3.133941	2.124801	0.860512
H	-1.691433	4.750076	0.157729
H	-2.395820	4.348637	1.721704
H	-0.698105	4.832159	1.611079
H	-2.624422	0.407672	-1.733357
H	-3.545504	-0.288642	-0.409571
H	3.743655	-2.100475	0.320557
H	1.800690	-1.114058	2.944391
H	0.424890	-1.257770	1.871036
H	1.717961	-2.460423	1.815690
H	4.652030	-0.385011	-1.435986
H	1.262498	-2.415275	-2.119876
H	-1.683112	-4.616472	0.116590
H	0.507696	-4.527392	-1.046699

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	1.706505
S1	C12	1.729424
F2	C19	1.339056
F3	C20	1.339811
O4	C7	1.449854
O4	N6	1.371831
O5	C9	1.402411
O5	C14	1.407204
N6	C10	1.275815
C7	C11	1.512528
C7	C9	1.524360
C7	C8	1.527009
C8	H24	1.095134
C8	C10	1.498496
C8	H25	1.089967
C9	H26	1.098554
C9	H27	1.099162
C10	C12	1.444941
C11	H29	1.091138
C11	H30	1.090084
C11	H28	1.090368
C12	C13	1.376200
C13	C17	1.493153
C13	C16	1.422333
C14	H32	1.094604
C14	C15	1.500113
C14	H31	1.096683
C15	C19	1.389634
C15	C20	1.386438
C16	H33	1.081608
C16	C18	1.360368
C17	H36	1.089548
C17	H35	1.090204
C17	H34	1.091697
C18	H37	1.079781
C19	C21	1.378986
C20	C22	1.382210
C21	H38	1.081903
C21	C23	1.387660
C22	H39	1.081845
C22	C23	1.385853
C23	H40	1.081556

Solvation input


CPCM Dielectric	-0.02830859Eh
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	-1461.19161224	Eh
Nuclear Repulsion	2230.27945649	Eh
Electronic Energy	-3691.47106873	Eh
One Electron Energy	-6439.76265718	Eh
Two Electron Energy	2748.29158845	Eh
Potential Energy	-2917.34744725	Eh
Kinetic Energy	1456.15583501	Eh
Virial Ratio	2.00345827
Dispersion correction	-0.024174563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04066	0.07769	0.11835
y	7.91443	-8.08779	-0.17336
z	4.48093	-6.46980	-1.98886
μ [Debye]			5.08336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19161224	Eh
Final Single Point Energy	-1461.2157868
CPCM Dielectric	-0.02830859	Eh
Nuclear Repulsion	2230.27945649	Eh
Dispersion correction	-0.024174563	Eh

Report data

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