methiozolin_CONF125_water

Title:	methiozolin_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374917
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_CONF125_water
S	2.789615	-0.206393	-0.579002
F	-0.476345	-1.887359	0.944338
F	-3.464121	-0.545441	-2.396758
O	-0.478022	2.761639	1.479898
O	-2.117851	0.655893	0.890084
N	0.546486	1.925557	1.837262
C	-0.857905	2.544514	0.094103
C	0.280861	1.683105	-0.452808
C	-2.193708	1.815876	0.088598
C	0.976646	1.296521	0.811225
C	-0.985021	3.888442	-0.592333
C	2.051412	0.333715	0.885797
C	2.615844	-0.272059	1.986531
C	-2.809170	-0.471853	0.392677
C	-2.009238	-1.177057	-0.670491
C	3.647289	-1.172779	1.609781
C	2.210092	-0.049075	3.406080
C	3.850148	-1.238167	0.264509
C	-0.826997	-1.833447	-0.348142
C	-2.329471	-1.153898	-2.019716
C	-0.000769	-2.425318	-1.279034
C	-1.539166	-1.724656	-2.999570
C	-0.368428	-2.359378	-2.615837
H	0.952091	2.253445	-1.102340
H	-0.070314	0.824306	-1.027570
H	-2.446024	1.586151	-0.952214
H	-2.981021	2.478648	0.469488
H	-1.259620	3.749576	-1.638439
H	-1.751768	4.507655	-0.125226
H	-0.038735	4.428380	-0.565008
H	-3.798704	-0.199791	0.017440
H	-2.971686	-1.137178	1.241282
H	4.213529	-1.753363	2.325005
H	1.134666	-0.169961	3.542117
H	2.715813	-0.757457	4.060520
H	2.461404	0.956122	3.747144
H	4.570376	-1.840274	-0.268568
H	0.909001	-2.920717	-0.967926
H	-1.833602	-1.671088	-4.039034
H	0.265271	-2.810320	-3.366930

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	1.726933
S1	C18	1.703173
F2	C19	1.340286
F3	C20	1.341570
O4	C7	1.453232
O4	N6	1.369802
O5	C9	1.411983
O5	C14	1.413204
N6	C10	1.278075
C7	C9	1.521615
C7	C11	1.514429
C7	C8	1.529028
C8	H25	1.091426
C8	H24	1.094408
C8	C10	1.493768
C9	H27	1.097363
C9	H26	1.095320
C10	C12	1.444880
C11	H28	1.090425
C11	H29	1.090649
C11	H30	1.089833
C12	C13	1.377375
C13	C16	1.420252
C13	C17	1.493143
C14	H31	1.092702
C14	C15	1.505832
C14	H32	1.090504
C15	C19	1.390126
C15	C20	1.386901
C16	C18	1.362051
C16	H33	1.081319
C17	H36	1.090827
C17	H34	1.090716
C17	H35	1.088968
C18	H37	1.079552
C19	C21	1.378232
C20	C22	1.382194
C21	H38	1.081614
C21	C23	1.388007
C22	H39	1.081687
C22	C23	1.385911
C23	H40	1.081233

Solvation input


CPCM Dielectric	-0.03582092Eh
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	-1461.18376484	Eh
Nuclear Repulsion	2230.04988230	Eh
Electronic Energy	-3691.23364714	Eh
One Electron Energy	-6438.82778473	Eh
Two Electron Energy	2747.59413759	Eh
Potential Energy	-2917.32922193	Eh
Kinetic Energy	1456.14545709	Eh
Virial Ratio	2.00346003
Dispersion correction	-0.023899625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.54528	-3.25443	0.29085
y	9.02129	-10.13021	-1.10892
z	2.60802	-5.19471	-2.58669
μ [Debye]			7.19165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18376484	Eh
Final Single Point Energy	-1461.20766446
CPCM Dielectric	-0.03582092	Eh
Nuclear Repulsion	2230.0498823	Eh
Dispersion correction	-0.023899625	Eh

Report data

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