methiozolin_CONF166_water

Title:	methiozolin_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374908
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_CONF166_water
S	3.931063	-0.309797	0.115931
F	-1.913005	-3.329255	0.025034
F	-4.664409	0.099415	-1.572500
O	0.310311	2.787382	1.147769
O	-1.750278	0.115187	-0.132245
N	1.596709	2.525661	1.533871
C	-0.137736	1.837706	0.146502
C	1.098777	0.977087	-0.125470
C	-1.262096	1.046751	0.804348
C	2.066056	1.542281	0.866094
C	-0.604437	2.613583	-1.069523
C	3.410212	1.046603	1.052663
C	4.408885	1.490827	1.891496
C	-2.810233	-0.665098	0.381850
C	-3.283104	-1.576556	-0.707893
C	5.586423	0.708270	1.754617
C	4.306783	2.643894	2.833604
C	5.472852	-0.294379	0.840562
C	-2.802054	-2.868838	-0.866366
C	-4.185633	-1.148038	-1.672284
C	-3.196939	-3.705643	-1.891336
C	-4.616273	-1.938444	-2.717877
C	-4.110223	-3.226009	-2.817712
H	1.470253	1.086854	-1.147393
H	0.920600	-0.087546	0.041064
H	-2.059338	1.731519	1.124582
H	-0.883002	0.536970	1.701188
H	0.197013	3.247456	-1.447667
H	-0.893212	1.938122	-1.872216
H	-1.461695	3.244636	-0.834543
H	-3.630278	-0.024784	0.724667
H	-2.482612	-1.241358	1.253060
H	6.486137	0.892697	2.324763
H	5.250365	2.790682	3.356238
H	4.063284	3.570167	2.313211
H	3.529277	2.488359	3.581930
H	6.218926	-1.020274	0.555852
H	-2.795684	-4.707080	-1.965056
H	-5.326004	-1.555513	-3.438521
H	-4.431375	-3.863480	-3.629745

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	1.728749
S1	C18	1.703655
F2	C19	1.340517
F3	C20	1.339896
O4	N6	1.368354
O4	C7	1.450919
O5	C14	1.413026
O5	C9	1.408311
N6	C10	1.277986
C7	C11	1.516084
C7	C8	1.530882
C7	C9	1.523994
C8	H24	1.092872
C8	H25	1.092211
C8	C10	1.496086
C9	H27	1.099050
C9	H26	1.098659
C10	C12	1.444735
C11	H28	1.089546
C11	H30	1.090108
C11	H29	1.088097
C12	C13	1.377797
C13	C17	1.492500
C13	C16	1.420467
C14	H31	1.095445
C14	H32	1.094723
C14	C15	1.497298
C15	C20	1.388609
C15	C19	1.387990
C16	H33	1.081002
C16	C18	1.361506
C17	H34	1.088595
C17	H35	1.089992
C17	H36	1.090275
C18	H37	1.079171
C19	C21	1.380848
C20	C22	1.379658
C21	C23	1.386474
C21	H38	1.081349
C22	H39	1.081518
C22	C23	1.387039
C23	H40	1.081159

Solvation input


CPCM Dielectric	-0.02852225Eh
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	-1461.18558430	Eh
Nuclear Repulsion	2014.89579140	Eh
Electronic Energy	-3476.08137570	Eh
One Electron Energy	-6008.08693629	Eh
Two Electron Energy	2532.00556059	Eh
Potential Energy	-2917.33416515	Eh
Kinetic Energy	1456.14858085	Eh
Virial Ratio	2.00345913
Dispersion correction	-0.017798980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.02080	-10.07988	-0.05908
y	11.46860	-13.06952	-1.60093
z	3.96804	-4.81463	-0.84660
μ [Debye]			4.60563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1855843	Eh
Final Single Point Energy	-1461.20338328
CPCM Dielectric	-0.02852225	Eh
Nuclear Repulsion	2014.8957914	Eh
Dispersion correction	-0.017798980	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License