methiozolin_CONF225_octanol

Title:	methiozolin_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374994
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_CONF225_octanol
S	2.930295	0.264264	-1.151653
F	-4.624322	-1.205831	-0.349483
F	-0.029672	-2.096380	-0.406616
O	-0.211163	2.326090	1.957773
O	-1.362704	-0.093054	1.285891
N	1.036257	1.772160	1.952684
C	-0.856094	2.152508	0.670219
C	0.281685	1.674569	-0.236208
C	-1.943260	1.102594	0.828910
C	1.345647	1.386378	0.775864
C	-1.457704	3.477577	0.248416
C	2.617429	0.771664	0.470627
C	3.690766	0.511173	1.293955
C	-2.180840	-1.230713	1.142611
C	-2.319885	-1.632824	-0.302743
C	4.754549	-0.102850	0.580381
C	3.761783	0.824651	2.751862
C	4.483993	-0.301095	-0.739017
C	-3.513936	-1.572907	-1.006104
C	-1.206827	-2.017687	-1.041666
C	-3.619224	-1.865873	-2.352881
C	-1.251876	-2.322871	-2.385976
C	-2.474071	-2.238639	-3.037818
H	0.613995	2.453863	-0.929729
H	0.011945	0.803500	-0.836604
H	-2.429241	0.975750	-0.148118
H	-2.712102	1.456023	1.531036
H	-1.942256	3.379398	-0.723400
H	-2.206422	3.823264	0.962595
H	-0.686496	4.243259	0.161909
H	-3.165687	-1.070250	1.592621
H	-1.701477	-2.028927	1.712015
H	5.688952	-0.388738	1.043314
H	3.666988	1.895010	2.939613
H	2.962759	0.335236	3.310506
H	4.713646	0.493640	3.165825
H	5.122654	-0.744264	-1.487997
H	-4.575707	-1.797939	-2.853277
H	-0.353038	-2.618097	-2.910816
H	-2.533474	-2.467886	-4.092966

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	1.704077
S1	C12	1.728332
F2	C19	1.341213
F3	C20	1.339841
O4	N6	1.364889
O4	C7	1.450470
O5	C9	1.405507
O5	C14	1.408596
N6	C10	1.276501
C7	C9	1.519682
C7	C11	1.515144
C7	C8	1.531201
C8	C10	1.496449
C8	H24	1.094852
C8	H25	1.091786
C9	H27	1.099550
C9	H26	1.098568
C10	C12	1.445155
C11	H30	1.090190
C11	H28	1.090347
C11	H29	1.090931
C12	C13	1.377598
C13	C17	1.492918
C13	C16	1.420509
C14	H32	1.091401
C14	C15	1.506677
C14	H31	1.094615
C15	C20	1.390333
C15	C19	1.387107
C16	H33	1.081271
C16	C18	1.361364
C17	H34	1.090828
C17	H36	1.089485
C17	H35	1.090894
C18	H37	1.079471
C19	C21	1.382289
C20	C22	1.379252
C21	H38	1.081606
C21	C23	1.385449
C22	C23	1.387715
C22	H39	1.081908
C23	H40	1.081397

Solvation input


CPCM Dielectric	-0.02888835Eh
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	-1461.19444478	Eh
Nuclear Repulsion	2147.55676587	Eh
Electronic Energy	-3608.75121065	Eh
One Electron Energy	-6273.80621703	Eh
Two Electron Energy	2665.05500638	Eh
Potential Energy	-2917.33644419	Eh
Kinetic Energy	1456.14199941	Eh
Virial Ratio	2.00346975
Dispersion correction	-0.020647554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79375	-5.34797	-0.55422
y	11.36097	-11.88727	-0.52631
z	2.98171	-5.37062	-2.38891
μ [Debye]			6.37533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19444478	Eh
Final Single Point Energy	-1461.21509233
CPCM Dielectric	-0.02888835	Eh
Nuclear Repulsion	2147.55676587	Eh
Dispersion correction	-0.020647554	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License