methiozolin_CONF113_octanol

Title:	methiozolin_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375032
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_CONF113_octanol
S	2.792151	-0.109811	-0.575784
F	-0.568191	-1.928256	1.048653
F	-3.145032	-0.471161	-2.575676
O	-0.537453	2.755622	1.528072
O	-2.140555	0.681733	0.817526
N	0.457267	1.881860	1.866095
C	-0.886929	2.609596	0.126600
C	0.268311	1.783280	-0.439974
C	-2.213601	1.866585	0.057570
C	0.915672	1.311066	0.820979
C	-1.010836	3.987642	-0.489240
C	1.962828	0.316269	0.877526
C	2.423466	-0.409429	1.953002
C	-2.791243	-0.442738	0.267990
C	-1.903381	-1.164152	-0.711660
C	3.450662	-1.311663	1.565843
C	1.916384	-0.300023	3.353231
C	3.751425	-1.258590	0.238653
C	-0.783433	-1.860878	-0.272373
C	-2.082106	-1.127758	-2.086530
C	0.108066	-2.486913	-1.117166
C	-1.221275	-1.732824	-2.983091
C	-0.122041	-2.413049	-2.483674
H	0.962054	2.392132	-1.028957
H	-0.064360	0.963936	-1.080196
H	-2.438159	1.672331	-0.997483
H	-3.019576	2.504866	0.443022
H	-1.265126	3.907710	-1.547104
H	-1.789076	4.577986	-0.003178
H	-0.069086	4.532015	-0.413489
H	-3.742650	-0.170659	-0.197877
H	-3.036393	-1.103163	1.101595
H	3.942268	-1.980495	2.259173
H	0.826585	-0.339721	3.394189
H	2.307765	-1.112026	3.965555
H	2.213466	0.641345	3.818706
H	4.489585	-1.836260	-0.297292
H	0.963911	-3.014964	-0.718146
H	-1.408501	-1.672645	-4.047070
H	0.564932	-2.892819	-3.167728

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	1.726682
S1	C18	1.703880
F2	C19	1.340141
F3	C20	1.341713
O4	C7	1.451751
O4	N6	1.366451
O5	C9	1.409519
O5	C14	1.410610
N6	C10	1.276013
C7	C9	1.522133
C7	C11	1.514471
C7	C8	1.529177
C8	C10	1.494010
C8	H24	1.094934
C8	H25	1.091732
C9	H27	1.097985
C9	H26	1.096037
C10	C12	1.445460
C11	H30	1.090400
C11	H28	1.090930
C11	H29	1.091064
C12	C13	1.376762
C13	C16	1.420933
C13	C17	1.493232
C14	H31	1.093725
C14	C15	1.506138
C14	H32	1.091401
C15	C19	1.390210
C15	C20	1.386916
C16	C18	1.361877
C16	H33	1.081536
C17	H34	1.091291
C17	H36	1.091375
C17	H35	1.089710
C18	H37	1.079731
C19	C21	1.378537
C20	C22	1.382374
C21	H38	1.081908
C21	C23	1.387714
C22	H39	1.082001
C22	C23	1.385799
C23	H40	1.081684

Solvation input


CPCM Dielectric	-0.02919630Eh
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	-1461.19133459	Eh
Nuclear Repulsion	2242.14461993	Eh
Electronic Energy	-3703.33595452	Eh
One Electron Energy	-6462.87494575	Eh
Two Electron Energy	2759.53899123	Eh
Potential Energy	-2917.33589770	Eh
Kinetic Energy	1456.14456311	Eh
Virial Ratio	2.00346585
Dispersion correction	-0.024497999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.65412	-2.37706	0.27705
y	8.59638	-9.59062	-0.99425
z	2.79285	-5.18251	-2.38966
μ [Debye]			6.61636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19133459	Eh
Final Single Point Energy	-1461.21583259
CPCM Dielectric	-0.0291963	Eh
Nuclear Repulsion	2242.14461993	Eh
Dispersion correction	-0.024497999	Eh

Report data

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