methiozolin_CONF191_octanol

Title:	methiozolin_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375005
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_CONF191_octanol
S	2.421370	0.837663	-1.321331
F	-1.121676	-0.056316	-2.588526
F	-2.086163	-2.551022	1.251173
O	-0.619421	2.276470	2.209391
O	-2.183859	0.552144	0.756696
N	0.426457	1.420554	2.001003
C	-1.177969	2.712132	0.940685
C	-0.096435	2.323129	-0.066989
C	-2.465787	1.929578	0.715848
C	0.725138	1.386910	0.760914
C	-1.451205	4.199138	1.013396
C	1.755401	0.515465	0.240935
C	2.314123	-0.608443	0.805430
C	-2.724281	-0.268483	-0.256596
C	-1.666244	-1.258963	-0.653079
C	3.288739	-1.188908	-0.052539
C	1.944620	-1.189328	2.130775
C	3.450209	-0.518956	-1.225863
C	-0.866260	-1.092430	-1.774653
C	-1.348009	-2.345511	0.151052
C	0.181321	-1.932135	-2.097876
C	-0.312772	-3.217699	-0.118790
C	0.453580	-2.997096	-1.254001
H	0.502565	3.182584	-0.385697
H	-0.496030	1.859216	-0.968405
H	-2.892584	2.230461	-0.248216
H	-3.199204	2.191718	1.489256
H	-1.859033	4.554976	0.066036
H	-2.171571	4.437477	1.797098
H	-0.533726	4.754643	1.210377
H	-3.036440	0.318990	-1.123855
H	-3.619172	-0.785818	0.103353
H	3.840660	-2.083890	0.200344
H	2.385181	-0.625603	2.955251
H	0.865419	-1.184511	2.288285
H	2.296220	-2.217986	2.209485
H	4.120971	-0.755525	-2.038330
H	0.772885	-1.752892	-2.985148
H	-0.106560	-4.045182	0.546222
H	1.274218	-3.663563	-1.482303

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	1.728584
S1	C18	1.705297
F2	C19	1.342073
F3	C20	1.340661
O4	C7	1.453063
O4	N6	1.367435
O5	C14	1.411469
O5	C9	1.406583
N6	C10	1.275995
C7	C11	1.513648
C7	C9	1.523620
C7	C8	1.528544
C8	H24	1.095006
C8	C10	1.495631
C8	H25	1.089698
C9	H26	1.096406
C9	H27	1.097624
C10	C12	1.446111
C11	H29	1.090835
C11	H30	1.090484
C11	H28	1.091071
C12	C13	1.376225
C13	C16	1.422296
C13	C17	1.493486
C14	C15	1.502562
C14	H31	1.093026
C14	H32	1.094545
C15	C19	1.387673
C15	C20	1.388700
C16	H33	1.081462
C16	C18	1.360734
C17	H36	1.089934
C17	H35	1.090645
C17	H34	1.091623
C18	H37	1.079810
C19	C21	1.380943
C20	C22	1.380305
C21	H38	1.081355
C21	C23	1.385782
C22	H39	1.081431
C22	C23	1.387323
C23	H40	1.081548

Solvation input


CPCM Dielectric	-0.02952170Eh
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	-1461.19012735	Eh
Nuclear Repulsion	2269.43889207	Eh
Electronic Energy	-3730.62901942	Eh
One Electron Energy	-6517.79482801	Eh
Two Electron Energy	2787.16580859	Eh
Potential Energy	-2917.33188568	Eh
Kinetic Energy	1456.14175833	Eh
Virial Ratio	2.00346695
Dispersion correction	-0.026137267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12105	-1.02012	0.10093
y	8.19710	-8.39536	-0.19826
z	4.63802	-6.84841	-2.21039
μ [Debye]			5.64676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19012735	Eh
Final Single Point Energy	-1461.21626462
CPCM Dielectric	-0.0295217	Eh
Nuclear Repulsion	2269.43889207	Eh
Dispersion correction	-0.026137267	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License