methiozolin_CONF102_water

Title:	methiozolin_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374929
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_CONF102_water
S	2.425112	0.540956	-1.253417
F	-0.896132	-0.360014	-2.885769
F	-2.142557	-1.902717	1.356263
O	-0.759720	2.106162	2.077999
O	-2.553171	0.734907	0.522063
N	0.247764	1.188723	1.956531
C	-1.105505	2.671312	0.785149
C	0.003436	2.159556	-0.134435
C	-2.485069	2.138216	0.414920
C	0.684509	1.170974	0.755429
C	-1.137207	4.180285	0.910690
C	1.761459	0.309696	0.325753
C	2.399231	-0.712167	0.993086
C	-2.666587	-0.030496	-0.660835
C	-1.564753	-1.055071	-0.747348
C	3.422141	-1.293304	0.196713
C	2.073840	-1.186432	2.370043
C	3.546103	-0.722501	-1.033140
C	-0.723055	-1.185675	-1.841680
C	-1.335768	-1.956093	0.286426
C	0.287780	-2.124951	-1.922492
C	-0.338990	-2.907694	0.266697
C	0.477937	-2.982245	-0.852770
H	0.695255	2.955541	-0.425732
H	-0.370939	1.713185	-1.056763
H	-2.742434	2.486971	-0.591028
H	-3.225429	2.564328	1.100509
H	-1.411119	4.631560	-0.043362
H	-1.865911	4.504784	1.654677
H	-0.158150	4.567433	1.193299
H	-2.656526	0.606848	-1.546898
H	-3.634104	-0.543099	-0.659035
H	4.037882	-2.115300	0.535049
H	2.360390	-0.455369	3.127553
H	1.005923	-1.367612	2.494035
H	2.602220	-2.113619	2.587431
H	4.242484	-0.979719	-1.816743
H	0.916214	-2.174143	-2.800901
H	-0.204118	-3.575798	1.106514
H	1.268686	-3.718551	-0.890385

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	1.728495
S1	C18	1.703369
F2	C19	1.342309
F3	C20	1.341010
O4	C7	1.452729
O4	N6	1.368018
O5	C9	1.409040
O5	C14	1.413490
N6	C10	1.278166
C7	C11	1.514518
C7	C9	1.524617
C7	C8	1.528816
C8	H24	1.094102
C8	C10	1.494327
C8	H25	1.090914
C9	H26	1.095353
C9	H27	1.095325
C10	C12	1.444383
C11	H30	1.090094
C11	H29	1.090791
C11	H28	1.090363
C12	C13	1.377059
C13	C16	1.420660
C13	C17	1.492252
C14	H32	1.094922
C14	C15	1.507076
C14	H31	1.091520
C15	C19	1.386750
C15	C20	1.390311
C16	H33	1.081335
C16	C18	1.361514
C17	H36	1.089091
C17	H35	1.090251
C17	H34	1.091048
C18	H37	1.079417
C19	C21	1.382229
C20	C22	1.378224
C21	H38	1.081181
C21	C23	1.383986
C22	H39	1.081594
C22	C23	1.387852
C23	H40	1.081132

Solvation input


CPCM Dielectric	-0.03790579Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18118832	Eh
Nuclear Repulsion	2286.91385607	Eh
Electronic Energy	-3748.09504439	Eh
One Electron Energy	-6552.85202545	Eh
Two Electron Energy	2804.75698106	Eh
Potential Energy	-2917.33073209	Eh
Kinetic Energy	1456.14954376	Eh
Virial Ratio	2.00345544
Dispersion correction	-0.026747031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.04559	-2.21517	0.83042
y	8.63696	-8.65739	-0.02043
z	5.01199	-7.33396	-2.32197
μ [Debye]			6.26828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18118832	Eh
Final Single Point Energy	-1461.20793536
CPCM Dielectric	-0.03790579	Eh
Nuclear Repulsion	2286.91385607	Eh
Dispersion correction	-0.026747031	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License