methiozolin_CONF48_gas

Title:	methiozolin_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375058
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_CONF48_gas
S	3.338095	0.748880	-0.886726
F	-1.265757	-0.689449	-2.909245
F	-4.053027	-1.830340	0.671924
O	-0.272213	1.930233	2.172974
O	-2.230389	1.161102	-0.745267
N	0.966959	1.370525	2.192892
C	-0.725504	2.117079	0.815280
C	0.524365	1.863152	-0.031800
C	-1.785594	1.045280	0.580001
C	1.445837	1.305161	1.011533
C	-1.284354	3.519876	0.680412
C	2.761868	0.774180	0.740062
C	3.694265	0.264150	1.614201
C	-3.210970	0.230314	-1.115052
C	-2.698259	-1.187986	-1.128759
C	4.871889	-0.141149	0.933538
C	3.512129	0.145108	3.091584
C	4.823532	0.061019	-0.411418
C	-1.719453	-1.588129	-2.031053
C	-3.124714	-2.158382	-0.233308
C	-1.199060	-2.865654	-2.067335
C	-2.637282	-3.451517	-0.226118
C	-1.668973	-3.796413	-1.153337
H	0.935940	2.779075	-0.467048
H	0.343365	1.172391	-0.857791
H	-2.613072	1.181343	1.291477
H	-1.346323	0.056290	0.775719
H	-0.520166	4.260781	0.915809
H	-1.631364	3.697614	-0.336265
H	-2.125637	3.675498	1.356617
H	-3.536154	0.514750	-2.116864
H	-4.087777	0.302061	-0.462297
H	5.726657	-0.569498	1.437977
H	4.394425	-0.296137	3.553247
H	3.333391	1.116927	3.551569
H	2.648741	-0.471879	3.340002
H	5.584569	-0.161514	-1.141856
H	-0.441742	-3.121689	-2.794744
H	-3.008719	-4.165227	0.495774
H	-1.272498	-4.802204	-1.163497

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	1.726012
S1	C18	1.704580
F2	C19	1.335922
F3	C20	1.337468
O4	C7	1.443509
O4	N6	1.359859
O5	C14	1.401658
O5	C9	1.402709
N6	C10	1.276403
C7	C8	1.531077
C7	C9	1.525746
C7	C11	1.516028
C8	H24	1.094418
C8	H25	1.091867
C8	C10	1.499669
C9	H27	1.099712
C9	H26	1.099741
C10	C12	1.444844
C11	H29	1.088870
C11	H30	1.090518
C11	H28	1.090108
C12	C13	1.376086
C13	C17	1.493320
C13	C16	1.419284
C14	H31	1.090998
C14	H32	1.095458
C14	C15	1.508189
C15	C20	1.387575
C15	C19	1.390076
C16	H33	1.081004
C16	C18	1.360925
C17	H36	1.089873
C17	H34	1.089163
C17	H35	1.089938
C18	H37	1.078071
C19	C21	1.379926
C20	C22	1.381970
C21	C23	1.386551
C21	H38	1.080837
C22	H39	1.080960
C22	C23	1.384309
C23	H40	1.081162

Total SCF energy

	Value	Units
Total Energy	-1461.17444147	Eh
Nuclear Repulsion	2100.27535175	Eh
Electronic Energy	-3561.44979321	Eh
One Electron Energy	-6177.93325741	Eh
Two Electron Energy	2616.48346420	Eh
Potential Energy	-2917.36063737	Eh
Kinetic Energy	1456.18619590	Eh
Virial Ratio	2.00342555
Dispersion correction	-0.019468866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.00025	-6.88854	0.11170
y	7.06508	-7.89199	-0.82691
z	8.93253	-9.69030	-0.75776
μ [Debye]			2.86498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17444147	Eh
Final Single Point Energy	-1461.19391033
Nuclear Repulsion	2100.27535175	Eh
Dispersion correction	-0.019468866	Eh

Report data

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