methiozolin_CONF7_octanol

Title:	methiozolin_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374943
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_CONF7_octanol
S	3.169293	1.247651	-0.753789
F	-0.178936	-0.861967	-2.282990
F	-3.725886	-1.201297	0.748482
O	-1.190493	0.941329	1.356091
O	-2.008194	1.354899	-1.536038
N	-0.001449	0.280801	1.359917
C	-1.097661	2.177765	0.602927
C	0.305661	2.127694	-0.006107
C	-2.212813	2.206574	-0.436004
C	0.848688	0.883062	0.624808
C	-1.273515	3.326585	1.580498
C	2.193246	0.391006	0.394285
C	2.876249	-0.679227	0.927113
C	-2.698677	0.127271	-1.552639
C	-2.002795	-0.993948	-0.826369
C	4.187101	-0.782839	0.383496
C	2.385556	-1.637812	1.963328
C	4.480744	0.182618	-0.527365
C	-0.764367	-1.466434	-1.238165
C	-2.544514	-1.631421	0.279226
C	-0.108993	-2.522739	-0.639142
C	-1.934684	-2.688608	0.924942
C	-0.710965	-3.134071	0.450113
H	0.899491	3.006078	0.256383
H	0.301241	2.050375	-1.095927
H	-2.265779	3.225855	-0.830491
H	-3.173366	2.006769	0.055994
H	-1.175216	4.284971	1.069774
H	-2.255273	3.298071	2.056812
H	-0.514906	3.286694	2.363294
H	-2.802503	-0.146305	-2.605253
H	-3.714337	0.249290	-1.167573
H	4.884144	-1.558472	0.671264
H	2.939973	-1.505629	2.895427
H	1.330133	-1.517207	2.184230
H	2.553256	-2.667110	1.642236
H	5.399310	0.318262	-1.078555
H	0.850363	-2.854997	-1.012815
H	-2.406996	-3.150399	1.781874
H	-0.218118	-3.963592	0.938956

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	1.704543
S1	C12	1.733373
F2	C19	1.341555
F3	C20	1.341957
O4	C7	1.450740
O4	N6	1.360198
O5	C9	1.406163
O5	C14	1.408585
N6	C10	1.275083
C7	C11	1.518670
C7	C9	1.524392
C7	C8	1.530602
C8	H24	1.092288
C8	C10	1.497345
C8	H25	1.092568
C9	H26	1.094239
C9	H27	1.097564
C10	C12	1.450206
C11	H28	1.090415
C11	H29	1.091575
C11	H30	1.090802
C12	C13	1.376880
C13	C17	1.494459
C13	C16	1.422880
C14	C15	1.506271
C14	H32	1.093037
C14	H31	1.092529
C15	C20	1.386424
C15	C19	1.387992
C16	H33	1.081798
C16	C18	1.359412
C17	H36	1.091182
C17	H35	1.085017
C17	H34	1.092547
C18	H37	1.079802
C19	C21	1.379900
C20	C22	1.380756
C21	H38	1.081846
C21	C23	1.386569
C22	C23	1.386141
C22	H39	1.081971
C23	H40	1.081652

Solvation input


CPCM Dielectric	-0.02404805Eh
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	-1461.18944759	Eh
Nuclear Repulsion	2253.24869613	Eh
Electronic Energy	-3714.43814372	Eh
One Electron Energy	-6485.87858665	Eh
Two Electron Energy	2771.44044294	Eh
Potential Energy	-2917.34671676	Eh
Kinetic Energy	1456.15726918	Eh
Virial Ratio	2.00345579
Dispersion correction	-0.025095292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.07024	-3.34315	0.72710
y	6.15238	-5.84734	0.30504
z	8.82374	-8.78342	0.04032
μ [Debye]			2.00681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18944759	Eh
Final Single Point Energy	-1461.21454288
CPCM Dielectric	-0.02404805	Eh
Nuclear Repulsion	2253.24869613	Eh
Dispersion correction	-0.025095292	Eh

Report data

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