methiozolin_CONF189_water

Title:	methiozolin_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374901
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_CONF189_water
S	2.624734	0.412491	-0.944493
F	-2.459006	-1.929988	1.144303
F	-0.646147	-0.261464	-2.829035
O	-0.791328	2.452345	1.857092
O	-2.427289	0.881758	0.299780
N	0.158658	1.468543	1.914627
C	-1.037159	2.849798	0.481710
C	0.123518	2.212011	-0.280046
C	-2.388911	2.273921	0.079899
C	0.665864	1.281657	0.756629
C	-1.058781	4.361522	0.405124
C	1.686628	0.290824	0.504595
C	2.066867	-0.794669	1.260114
C	-2.647223	0.041187	-0.816183
C	-1.613038	-1.049354	-0.846174
C	3.127930	-1.511419	0.642071
C	1.452501	-1.210576	2.555634
C	3.528994	-0.977884	-0.543598
C	-1.553501	-2.007571	0.157791
C	-0.651933	-1.166994	-1.838262
C	-0.624953	-3.026330	0.189564
C	0.302155	-2.165897	-1.862798
C	0.306434	-3.097110	-0.837300
H	0.881274	2.947693	-0.567302
H	-0.187951	1.702587	-1.191759
H	-2.580951	2.527453	-0.968075
H	-3.175662	2.750593	0.675656
H	-1.232882	4.680586	-0.622844
H	-1.850639	4.784445	1.024619
H	-0.105620	4.781390	0.726716
H	-2.623622	0.606784	-1.749035
H	-3.645193	-0.403318	-0.748072
H	3.568137	-2.400974	1.071352
H	1.715120	-2.241661	2.787821
H	1.797842	-0.588018	3.382835
H	0.365722	-1.132529	2.532615
H	4.307773	-1.332509	-1.201781
H	-0.626266	-3.744668	0.998301
H	1.026896	-2.208142	-2.664235
H	1.046913	-3.885014	-0.834261

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	1.730521
S1	C18	1.706325
F2	C19	1.341329
F3	C20	1.342255
O4	C7	1.452611
O4	N6	1.368813
O5	C9	1.409943
O5	C14	1.414321
N6	C10	1.277945
C7	C11	1.513817
C7	C9	1.523260
C7	C8	1.527814
C8	H24	1.094504
C8	C10	1.494789
C8	H25	1.089838
C9	H26	1.095175
C9	H27	1.095956
C10	C12	1.444725
C11	H30	1.090058
C11	H29	1.090723
C11	H28	1.090335
C12	C13	1.376113
C13	C16	1.421817
C13	C17	1.492915
C14	H32	1.094609
C14	C15	1.503236
C14	H31	1.091178
C15	C20	1.386290
C15	C19	1.389126
C16	H33	1.081375
C16	C18	1.360633
C17	H36	1.089821
C17	H34	1.089044
C17	H35	1.091375
C18	H37	1.079565
C19	C21	1.378797
C20	C22	1.381555
C21	H38	1.081696
C21	C23	1.388143
C22	H39	1.081358
C22	C23	1.385216
C23	H40	1.081254

Solvation input


CPCM Dielectric	-0.03737472Eh
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	-1461.18243599	Eh
Nuclear Repulsion	2279.78101012	Eh
Electronic Energy	-3740.96344611	Eh
One Electron Energy	-6538.58157568	Eh
Two Electron Energy	2797.61812957	Eh
Potential Energy	-2917.33005602	Eh
Kinetic Energy	1456.14762004	Eh
Virial Ratio	2.00345763
Dispersion correction	-0.026591083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.73417	-0.98707	0.74710
y	8.16307	-8.58923	-0.42615
z	4.04331	-6.38392	-2.34060
μ [Debye]			6.33830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18243599	Eh
Final Single Point Energy	-1461.20902707
CPCM Dielectric	-0.03737472	Eh
Nuclear Repulsion	2279.78101012	Eh
Dispersion correction	-0.026591083	Eh

Report data

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