methiozolin_CONF31_water

Title:	methiozolin_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374868
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_CONF31_water
S	3.904439	1.908741	-0.193378
F	-1.333637	-1.836907	-2.417383
F	-4.134978	-0.358478	1.029248
O	-0.636320	0.500469	0.875070
O	-2.765882	1.363439	-1.000230
N	0.635906	0.007794	0.896480
C	-0.686331	1.791083	0.214554
C	0.787343	2.136312	-0.018607
C	-1.387798	1.640138	-1.132131
C	1.450027	0.867946	0.415686
C	-1.397898	2.755386	1.142184
C	2.871159	0.624537	0.326990
C	3.589761	-0.517369	0.606812
C	-3.211010	0.141108	-1.553206
C	-2.772857	-1.047107	-0.741718
C	4.979618	-0.320533	0.388065
C	3.016777	-1.814549	1.074944
C	5.292897	0.932055	-0.043981
C	-1.828193	-1.964304	-1.176158
C	-3.232998	-1.231643	0.555755
C	-1.356465	-3.001185	-0.393187
C	-2.805039	-2.247957	1.382082
C	-1.852707	-3.132392	0.893873
H	1.121943	2.988414	0.579542
H	1.002805	2.371806	-1.064701
H	-0.871514	0.878505	-1.728410
H	-1.274934	2.589193	-1.668490
H	-1.486877	3.736176	0.673076
H	-2.400605	2.409188	1.394094
H	-0.837643	2.877665	2.070102
H	-2.881957	0.037231	-2.590947
H	-4.300712	0.197168	-1.576917
H	5.717047	-1.095014	0.547662
H	2.529455	-1.715988	2.045297
H	2.265521	-2.197426	0.383242
H	3.801305	-2.563961	1.168371
H	6.269666	1.327853	-0.277249
H	-0.614169	-3.685469	-0.781805
H	-3.197782	-2.342328	2.385389
H	-1.493735	-3.933146	1.525554

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	1.704128
S1	C12	1.728476
F2	C19	1.342183
F3	C20	1.341708
O4	C7	1.450678
O4	N6	1.364458
O5	C9	1.411763
O5	C14	1.413511
N6	C10	1.278209
C7	C8	1.531425
C7	C9	1.525910
C7	C11	1.515488
C8	C10	1.495498
C8	H24	1.093534
C8	H25	1.093707
C9	H27	1.095958
C9	H26	1.096441
C10	C12	1.444552
C11	H30	1.090811
C11	H28	1.090838
C11	H29	1.090290
C12	C13	1.377911
C13	C17	1.493363
C13	C16	1.420668
C14	H31	1.093605
C14	H32	1.091401
C14	C15	1.504110
C15	C19	1.386499
C15	C20	1.388963
C16	H33	1.081246
C16	C18	1.361537
C17	H36	1.088959
C17	H34	1.090313
C17	H35	1.090611
C18	H37	1.079420
C19	C21	1.382278
C20	C22	1.377991
C21	C23	1.385639
C21	H38	1.081791
C22	C23	1.388348
C22	H39	1.081563
C23	H40	1.081244

Solvation input


CPCM Dielectric	-0.03228905Eh
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	-1461.18249692	Eh
Nuclear Repulsion	2159.50957866	Eh
Electronic Energy	-3620.69207558	Eh
One Electron Energy	-6298.36707040	Eh
Two Electron Energy	2677.67499482	Eh
Potential Energy	-2917.32080313	Eh
Kinetic Energy	1456.13830620	Eh
Virial Ratio	2.00346409
Dispersion correction	-0.021832259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.18892	-6.63381	1.55511
y	3.82857	-3.59572	0.23284
z	4.00340	-4.61321	-0.60982
μ [Debye]			4.28688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18249692	Eh
Final Single Point Energy	-1461.20432918
CPCM Dielectric	-0.03228905	Eh
Nuclear Repulsion	2159.50957866	Eh
Dispersion correction	-0.021832259	Eh

Report data

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