methiozolin_CONF115_water

Title:	methiozolin_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374925
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_CONF115_water
S	2.833777	-0.093961	-0.597409
F	-0.520060	-1.851188	1.073756
F	-3.261342	-0.516300	-2.474725
O	-0.513275	2.760152	1.486228
O	-2.169695	0.703850	0.871454
N	0.498288	1.905376	1.834740
C	-0.878410	2.580216	0.092112
C	0.263621	1.729786	-0.464554
C	-2.217401	1.855725	0.055838
C	0.938738	1.302691	0.797580
C	-0.993857	3.940766	-0.562265
C	1.998702	0.323142	0.857424
C	2.470401	-0.395569	1.932421
C	-2.811146	-0.442318	0.351231
C	-1.936247	-1.149977	-0.648590
C	3.509384	-1.284380	1.546289
C	1.960140	-0.296865	3.332008
C	3.807074	-1.230783	0.218721
C	-0.778304	-1.802093	-0.241186
C	-2.159573	-1.129634	-2.016957
C	0.112640	-2.393801	-1.110605
C	-1.304064	-1.705241	-2.937225
C	-0.162553	-2.336497	-2.469827
H	0.945879	2.314466	-1.089475
H	-0.081953	0.887351	-1.066210
H	-2.443298	1.618093	-0.988874
H	-3.011861	2.524286	0.409889
H	-1.268840	3.828674	-1.611537
H	-1.756194	4.554574	-0.081238
H	-0.043251	4.472313	-0.521811
H	-3.780705	-0.194338	-0.087513
H	-3.013556	-1.097492	1.199121
H	4.009332	-1.945269	2.240869
H	0.872792	-0.370314	3.370252
H	2.375140	-1.094956	3.945527
H	2.229415	0.652560	3.795433
H	4.552579	-1.798477	-0.317027
H	1.001272	-2.883764	-0.736018
H	-1.527469	-1.658090	-3.994504
H	0.522180	-2.789856	-3.173212

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	1.728544
S1	C18	1.704623
F2	C19	1.340960
F3	C20	1.341501
O4	C7	1.452329
O4	N6	1.369439
O5	C9	1.412204
O5	C14	1.412725
N6	C10	1.277860
C7	C9	1.522859
C7	C11	1.514145
C7	C8	1.528837
C8	H25	1.091379
C8	C10	1.493712
C8	H24	1.094465
C9	H27	1.097038
C9	H26	1.094953
C10	C12	1.444514
C11	H28	1.090482
C11	H29	1.090553
C11	H30	1.089876
C12	C13	1.376468
C13	C16	1.420763
C13	C17	1.492968
C14	H31	1.092719
C14	C15	1.505281
C14	H32	1.090477
C15	C19	1.389988
C15	C20	1.386621
C16	C18	1.361591
C16	H33	1.081279
C17	H34	1.090497
C17	H36	1.090266
C17	H35	1.088843
C18	H37	1.079389
C19	C21	1.378328
C20	C22	1.382068
C21	H38	1.081687
C21	C23	1.387984
C22	H39	1.081652
C22	C23	1.385638
C23	H40	1.081270

Solvation input


CPCM Dielectric	-0.03565067Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18337656	Eh
Nuclear Repulsion	2244.54659574	Eh
Electronic Energy	-3705.72997230	Eh
One Electron Energy	-6467.78094332	Eh
Two Electron Energy	2762.05097101	Eh
Potential Energy	-2917.33535041	Eh
Kinetic Energy	1456.15197385	Eh
Virial Ratio	2.00345527
Dispersion correction	-0.024685157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.80411	-2.47531	0.32880
y	8.34427	-9.47619	-1.13192
z	2.41809	-5.01503	-2.59694
μ [Debye]			7.24902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18337656	Eh
Final Single Point Energy	-1461.20806172
CPCM Dielectric	-0.03565067	Eh
Nuclear Repulsion	2244.54659574	Eh
Dispersion correction	-0.024685157	Eh

Report data

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