methiozolin_CONF10_octanol

Title:	methiozolin_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375037
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_CONF10_octanol
S	3.211022	1.271511	-0.681346
F	-0.206019	-0.889940	-2.292184
F	-3.724793	-1.207219	0.774918
O	-1.194115	0.972015	1.336081
O	-1.990438	1.332106	-1.545957
N	-0.008923	0.304328	1.359227
C	-1.085214	2.200891	0.571505
C	0.323258	2.134653	-0.023895
C	-2.190037	2.222599	-0.476698
C	0.851989	0.893283	0.625661
C	-1.261051	3.363320	1.532622
C	2.197961	0.394535	0.417776
C	2.858997	-0.693271	0.943211
C	-2.708045	0.119804	-1.532879
C	-2.014156	-1.008164	-0.814403
C	4.183216	-0.793436	0.432556
C	2.335387	-1.672058	1.943719
C	4.507972	0.191144	-0.446885
C	-0.784373	-1.490864	-1.241380
C	-2.550436	-1.644274	0.294540
C	-0.132509	-2.555182	-0.652537
C	-1.943290	-2.709312	0.930815
C	-0.728784	-3.164643	0.441446
H	0.919695	3.012614	0.235228
H	0.329990	2.046019	-1.113093
H	-2.220239	3.230279	-0.902287
H	-3.158011	2.055223	0.012450
H	-1.154811	4.313573	1.008072
H	-2.245471	3.347693	2.003846
H	-0.506509	3.331717	2.319905
H	-2.847859	-0.162980	-2.579480
H	-3.710120	0.266932	-1.120569
H	4.866597	-1.581401	0.719581
H	2.827339	-1.527973	2.908590
H	1.265669	-1.584274	2.102046
H	2.553948	-2.693514	1.628498
H	5.442723	0.333456	-0.968382
H	0.818964	-2.896870	-1.038409
H	-2.411000	-3.170697	1.790758
H	-0.238794	-4.001274	0.921472

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	1.704184
S1	C12	1.733046
F2	C19	1.341563
F3	C20	1.341974
O4	C7	1.451403
O4	N6	1.360523
O5	C9	1.405750
O5	C14	1.408832
N6	C10	1.275208
C7	C11	1.518521
C7	C9	1.523100
C7	C8	1.530582
C8	H24	1.092565
C8	C10	1.497491
C8	H25	1.092819
C9	H26	1.094284
C9	H27	1.097385
C10	C12	1.450381
C11	H28	1.090606
C11	H29	1.091503
C11	H30	1.090939
C12	C13	1.377088
C13	C17	1.494392
C13	C16	1.422799
C14	C15	1.506652
C14	H32	1.093527
C14	H31	1.093110
C15	C20	1.386357
C15	C19	1.388407
C16	H33	1.081796
C16	C18	1.359515
C17	H36	1.091103
C17	H35	1.084929
C17	H34	1.092590
C18	H37	1.079801
C19	C21	1.380013
C20	C22	1.381223
C21	H38	1.082104
C21	C23	1.387006
C22	C23	1.386302
C22	H39	1.082188
C23	H40	1.081881

Solvation input


CPCM Dielectric	-0.02433359Eh
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	-1461.18976466	Eh
Nuclear Repulsion	2249.19755333	Eh
Electronic Energy	-3710.38731799	Eh
One Electron Energy	-6477.79910313	Eh
Two Electron Energy	2767.41178514	Eh
Potential Energy	-2917.33717800	Eh
Kinetic Energy	1456.14741333	Eh
Virial Ratio	2.00346280
Dispersion correction	-0.024938299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.99777	-3.27425	0.72353
y	6.16811	-5.85841	0.30971
z	8.51779	-8.50080	0.01699
μ [Debye]			2.00092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18976466	Eh
Final Single Point Energy	-1461.21470296
CPCM Dielectric	-0.02433359	Eh
Nuclear Repulsion	2249.19755333	Eh
Dispersion correction	-0.024938299	Eh

Report data

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