methiozolin_CONF180_octanol

Title:	methiozolin_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375011
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_CONF180_octanol
S	3.792546	0.338179	-0.741285
F	-0.955043	-2.951788	-1.024332
F	-4.679966	-0.350089	0.083592
O	-0.087584	2.190530	1.562579
O	-1.068742	-0.261341	0.617115
N	1.178587	1.768446	1.831703
C	-0.420142	1.987896	0.163577
C	0.890323	1.487223	-0.452992
C	-1.537277	0.962702	0.108936
C	1.752260	1.368174	0.763962
C	-0.888233	3.308597	-0.415465
C	3.115258	0.888129	0.750825
C	4.029277	0.806451	1.778140
C	-2.083365	-1.206425	0.864021
C	-2.790942	-1.650392	-0.390514
C	5.274294	0.294253	1.324674
C	3.777149	1.203914	3.194755
C	5.290804	-0.003379	-0.003586
C	-2.184940	-2.501690	-1.305804
C	-4.055711	-1.200962	-0.742932
C	-2.783362	-2.913416	-2.478961
C	-4.702955	-1.572848	-1.905321
C	-4.053624	-2.438241	-2.770981
H	1.312185	2.204848	-1.162040
H	0.782153	0.537986	-0.981643
H	-1.875167	0.865380	-0.931785
H	-2.390504	1.332461	0.694991
H	-1.129109	3.194261	-1.472860
H	-1.780077	3.676563	0.094046
H	-0.108377	4.066201	-0.331838
H	-2.809582	-0.814750	1.583366
H	-1.598479	-2.058795	1.340784
H	6.127143	0.154048	1.974591
H	2.962482	0.629374	3.636831
H	4.668235	1.044815	3.800228
H	3.498064	2.255166	3.276009
H	6.109303	-0.402112	-0.583564
H	-2.267609	-3.587530	-3.149394
H	-5.690811	-1.191699	-2.126689
H	-4.541911	-2.745395	-3.685763

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	C12	1.728455
S1	C18	1.704593
F2	C19	1.339575
F3	C20	1.340456
O4	N6	1.361533
O4	C7	1.452192
O5	C9	1.405721
O5	C14	1.408406
N6	C10	1.276475
C7	C11	1.516130
C7	C8	1.532367
C7	C9	1.517234
C8	C10	1.496023
C8	H24	1.093482
C8	H25	1.091890
C9	H27	1.099172
C9	H26	1.098518
C10	C12	1.445123
C11	H30	1.090474
C11	H29	1.091048
C11	H28	1.090494
C12	C13	1.377490
C13	C16	1.420579
C13	C17	1.492764
C14	H32	1.090391
C14	C15	1.507193
C14	H31	1.094650
C15	C20	1.387741
C15	C19	1.389137
C16	H33	1.081388
C16	C18	1.361298
C17	H35	1.089011
C17	H36	1.090698
C17	H34	1.090509
C18	H37	1.079492
C19	C21	1.379828
C20	C22	1.381438
C21	C23	1.387311
C21	H38	1.081624
C22	C23	1.385606
C22	H39	1.081729
C23	H40	1.081478

Solvation input


CPCM Dielectric	-0.02707543Eh
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	-1461.19525006	Eh
Nuclear Repulsion	2072.81773247	Eh
Electronic Energy	-3534.01298253	Eh
One Electron Energy	-6124.27073610	Eh
Two Electron Energy	2590.25775357	Eh
Potential Energy	-2917.34998255	Eh
Kinetic Energy	1456.15473249	Eh
Virial Ratio	2.00346153
Dispersion correction	-0.018915672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.40084	-6.95601	-0.55517
y	11.73200	-12.18047	-0.44846
z	2.67762	-4.75857	-2.08095
μ [Debye]			5.59177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19525006	Eh
Final Single Point Energy	-1461.21416573
CPCM Dielectric	-0.02707543	Eh
Nuclear Repulsion	2072.81773247	Eh
Dispersion correction	-0.018915672	Eh

Report data

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