methiozolin_CONF20_octanol

Title:	methiozolin_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374997
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_CONF20_octanol
S	2.567339	-1.002790	1.565274
F	-3.638030	-1.238608	0.677654
F	-0.187315	-0.661704	-2.430015
O	-1.246672	1.025125	1.364612
O	-2.039222	1.466484	-1.569140
N	-0.078338	0.329470	1.401993
C	-1.097898	2.239945	0.585139
C	0.303532	2.116851	-0.022221
C	-2.214060	2.303661	-0.453133
C	0.793899	0.874105	0.647849
C	-1.221037	3.415007	1.540521
C	2.104666	0.279680	0.501461
C	3.087305	0.548759	-0.422836
C	-2.710074	0.227629	-1.578518
C	-1.955286	-0.895163	-0.915716
C	4.214587	-0.302318	-0.245399
C	3.027288	1.569346	-1.516104
C	4.074136	-1.180042	0.783298
C	-2.443101	-1.592068	0.178810
C	-0.711904	-1.307107	-1.375991
C	-1.769801	-2.636718	0.780586
C	0.008480	-2.342549	-0.818045
C	-0.535033	-3.006386	0.270816
H	0.934063	2.975156	0.217310
H	0.296229	2.013841	-1.107802
H	-2.244686	3.328197	-0.835828
H	-3.177743	2.120873	0.040012
H	-1.067373	4.357277	1.013362
H	-2.206963	3.448883	2.008245
H	-0.472330	3.350138	2.331429
H	-2.866337	-0.023554	-2.630416
H	-3.705013	0.323644	-1.135668
H	5.095137	-0.252777	-0.871450
H	3.966882	1.587694	-2.066788
H	2.235926	1.348675	-2.233813
H	2.855102	2.576412	-1.136411
H	4.784502	-1.919785	1.121557
H	-2.199401	-3.143911	1.634325
H	0.974299	-2.617005	-1.220756
H	0.013130	-3.817598	0.730386

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	1.729304
S1	C18	1.706851
F2	C19	1.342250
F3	C20	1.342649
O4	C7	1.451034
O4	N6	1.360271
O5	C9	1.406025
O5	C14	1.408862
N6	C10	1.275209
C7	C11	1.519437
C7	C9	1.525741
C7	C8	1.532333
C8	H25	1.090482
C8	H24	1.091619
C8	C10	1.494614
C9	H26	1.094106
C9	H27	1.097856
C10	C12	1.446679
C11	H28	1.090588
C11	H29	1.091771
C11	H30	1.091011
C12	C13	1.375612
C13	C17	1.496808
C13	C16	1.423580
C14	C15	1.506543
C14	H32	1.093270
C14	H31	1.092703
C15	C19	1.386228
C15	C20	1.388362
C16	H33	1.081556
C16	C18	1.359538
C17	H34	1.089232
C17	H36	1.089953
C17	H35	1.090897
C18	H37	1.079935
C19	C21	1.380855
C20	C22	1.379274
C21	C23	1.386063
C21	H38	1.081976
C22	H39	1.081808
C22	C23	1.386255
C23	H40	1.081551

Solvation input


CPCM Dielectric	-0.02579048Eh
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	-1461.18991665	Eh
Nuclear Repulsion	2266.32166322	Eh
Electronic Energy	-3727.51157988	Eh
One Electron Energy	-6511.88363615	Eh
Two Electron Energy	2784.37205628	Eh
Potential Energy	-2917.34748545	Eh
Kinetic Energy	1456.15756880	Eh
Virial Ratio	2.00345591
Dispersion correction	-0.025504263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65876	-5.69930	0.95946
y	16.69374	-15.76771	0.92602
z	-2.48482	1.74405	-0.74077
μ [Debye]			3.87724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18991665	Eh
Final Single Point Energy	-1461.21542092
CPCM Dielectric	-0.02579048	Eh
Nuclear Repulsion	2266.32166322	Eh
Dispersion correction	-0.025504263	Eh

Report data

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