methiozolin_CONF158_gas

Title:	methiozolin_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375100
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_CONF158_gas
S	3.841122	-0.386868	0.080106
F	-2.257521	-3.258746	0.478367
F	-4.225585	0.176488	-2.004852
O	0.361279	2.881199	1.075475
O	-1.708976	0.188206	-0.116852
N	1.599741	2.518307	1.503359
C	-0.135045	1.947233	0.093154
C	1.081867	1.081417	-0.244265
C	-1.227826	1.141645	0.790398
C	2.038407	1.535332	0.817497
C	-0.677630	2.727950	-1.088067
C	3.345764	0.961294	1.036937
C	4.325851	1.336123	1.926858
C	-2.847170	-0.494257	0.339533
C	-3.240450	-1.495440	-0.703070
C	5.472288	0.507602	1.810843
C	4.219635	2.468125	2.894550
C	5.354800	-0.458529	0.859472
C	-2.911687	-2.839797	-0.608901
C	-3.901426	-1.110856	-1.862396
C	-3.233917	-3.766911	-1.581608
C	-4.248079	-1.995427	-2.863799
C	-3.905875	-3.330281	-2.711653
H	1.481683	1.283676	-1.242610
H	0.867043	0.011963	-0.198448
H	-2.026474	1.823558	1.117779
H	-0.821274	0.661030	1.693539
H	0.105745	3.339571	-1.536030
H	-1.062923	2.051657	-1.849707
H	-1.489891	3.388928	-0.783041
H	-3.673226	0.205911	0.519823
H	-2.651909	-0.997411	1.293446
H	6.355715	0.634338	2.420705
H	5.139233	2.569907	3.469105
H	4.026006	3.412078	2.385478
H	3.394029	2.323061	3.591235
H	6.080825	-1.205253	0.581226
H	-2.958587	-4.804531	-1.454240
H	-4.769876	-1.642679	-3.742515
H	-4.166140	-4.039246	-3.485421

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	1.725817
S1	C18	1.704045
F2	C19	1.336265
F3	C20	1.335151
O4	N6	1.359619
O4	C7	1.443463
O5	C14	1.403399
O5	C9	1.401304
N6	C10	1.276352
C7	C11	1.516312
C7	C8	1.531132
C7	C9	1.526202
C8	H24	1.094283
C8	H25	1.091779
C8	C10	1.499449
C9	H27	1.100881
C9	H26	1.100010
C10	C12	1.444595
C11	H28	1.090150
C11	H30	1.090734
C11	H29	1.088999
C12	C13	1.375873
C13	C17	1.493030
C13	C16	1.419234
C14	H32	1.096011
C14	H31	1.097774
C14	C15	1.498018
C15	C19	1.387173
C15	C20	1.388824
C16	H33	1.080943
C16	C18	1.360999
C17	H34	1.089098
C17	H35	1.089814
C17	H36	1.089972
C18	H37	1.078021
C19	C21	1.381858
C20	C22	1.380378
C21	H38	1.081057
C21	C23	1.385343
C22	H39	1.081131
C22	C23	1.386394
C23	H40	1.081243

Total SCF energy

	Value	Units
Total Energy	-1461.17446483	Eh
Nuclear Repulsion	2024.03613819	Eh
Electronic Energy	-3485.21060302	Eh
One Electron Energy	-6025.44114359	Eh
Two Electron Energy	2540.23054057	Eh
Potential Energy	-2917.36188651	Eh
Kinetic Energy	1456.18742169	Eh
Virial Ratio	2.00342473
Dispersion correction	-0.017940484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.52804	-9.78439	-0.25635
y	11.34054	-12.37556	-1.03502
z	4.05884	-4.71446	-0.65562
μ [Debye]			3.18164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17446483	Eh
Final Single Point Energy	-1461.19240531
Nuclear Repulsion	2024.03613819	Eh
Dispersion correction	-0.017940484	Eh

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