methiozolin_CONF257_octanol

Title:	methiozolin_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374977
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_CONF257_octanol
S	3.522561	0.543881	2.334544
F	-0.766068	-1.078936	-2.575966
F	-4.382482	-1.595810	0.347774
O	-0.407981	2.260696	1.791590
O	-2.108743	1.106098	-1.168312
N	0.804089	1.662741	1.994763
C	-0.739474	2.262317	0.381844
C	0.562617	1.836737	-0.302614
C	-1.831291	1.210661	0.206495
C	1.370008	1.410733	0.879550
C	-1.204101	3.651636	-0.000883
C	2.684041	0.807528	0.844207
C	3.424138	0.383491	-0.235792
C	-3.059651	0.125172	-1.500692
C	-2.613276	-1.272342	-1.153835
C	4.676870	-0.154843	0.175177
C	3.022294	0.436334	-1.677611
C	4.862491	-0.131488	1.521410
C	-1.466795	-1.825778	-1.710291
C	-3.284259	-2.080524	-0.247580
C	-1.012583	-3.095693	-1.422175
C	-2.881262	-3.361712	0.076618
C	-1.738282	-3.864278	-0.523259
H	1.053354	2.658725	-0.831049
H	0.416881	1.035067	-1.025056
H	-2.729163	1.501840	0.769914
H	-1.480363	0.254184	0.618516
H	-0.420339	4.386907	0.185991
H	-1.453463	3.696717	-1.061007
H	-2.091670	3.944117	0.562968
H	-3.216462	0.206059	-2.578043
H	-4.022586	0.339915	-1.026970
H	5.407751	-0.543260	-0.520935
H	2.781841	1.447392	-2.006129
H	3.836457	0.078404	-2.306611
H	2.154611	-0.191273	-1.885752
H	5.722846	-0.478101	2.074632
H	-0.115159	-3.476238	-1.891601
H	-3.449789	-3.949203	0.785168
H	-1.405227	-4.865203	-0.284537

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	1.730240
S1	C18	1.706670
F2	C19	1.340964
F3	C20	1.339958
O4	C7	1.448197
O4	N6	1.366727
O5	C14	1.406029
O5	C9	1.406416
N6	C10	1.275724
C7	C8	1.531353
C7	C11	1.514122
C7	C9	1.526038
C8	H24	1.093495
C8	H25	1.088961
C8	C10	1.493610
C9	H27	1.098981
C9	H26	1.099273
C10	C12	1.446302
C11	H30	1.091445
C11	H29	1.089989
C11	H28	1.090792
C12	C13	1.376208
C13	C16	1.424091
C13	C17	1.497703
C14	H32	1.094427
C14	H31	1.091704
C14	C15	1.507516
C15	C19	1.389372
C15	C20	1.387326
C16	H33	1.081493
C16	C18	1.359170
C17	H35	1.089319
C17	H36	1.090911
C17	H34	1.089945
C18	H37	1.080003
C19	C21	1.379131
C20	C22	1.381649
C21	C23	1.387592
C21	H38	1.081917
C22	H39	1.081856
C22	C23	1.385218
C23	H40	1.081557

Solvation input


CPCM Dielectric	-0.02594211Eh
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	-1461.19348581	Eh
Nuclear Repulsion	2110.52892353	Eh
Electronic Energy	-3571.72240934	Eh
One Electron Energy	-6198.91034183	Eh
Two Electron Energy	2627.18793249	Eh
Potential Energy	-2917.34466281	Eh
Kinetic Energy	1456.15117700	Eh
Virial Ratio	2.00346276
Dispersion correction	-0.020220541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.71508	-5.41312	0.30196
y	7.94764	-9.26673	-1.31908
z	-7.90955	6.00634	-1.90321
μ [Debye]			5.93573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19348581	Eh
Final Single Point Energy	-1461.21370635
CPCM Dielectric	-0.02594211	Eh
Nuclear Repulsion	2110.52892353	Eh
Dispersion correction	-0.020220541	Eh

Report data

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