methiozolin_CONF39_gas

Title:	methiozolin_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375063
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_CONF39_gas
S	3.129302	0.715441	-0.987071
F	-0.887229	-0.485148	-2.575683
F	-4.154414	-2.021545	0.396078
O	-0.295021	1.977774	2.242913
O	-2.259677	1.190202	-0.665376
N	0.920039	1.361397	2.206276
C	-0.791830	2.179968	0.904486
C	0.445483	1.993846	0.025702
C	-1.810947	1.068420	0.657800
C	1.365121	1.334828	1.009881
C	-1.414973	3.558294	0.817959
C	2.643559	0.755168	0.669011
C	3.597684	0.197371	1.488478
C	-3.156769	0.200432	-1.083891
C	-2.554407	-1.183005	-1.093785
C	4.716956	-0.256080	0.742963
C	3.488962	0.075343	2.972695
C	4.604276	-0.043315	-0.596558
C	-1.419068	-1.467570	-1.843283
C	-3.066641	-2.237520	-0.352380
C	-0.819649	-2.710099	-1.870781
C	-2.510282	-3.503028	-0.348478
C	-1.379969	-3.729304	-1.115593
H	0.869187	2.942653	-0.319160
H	0.248507	1.389399	-0.860581
H	-2.641356	1.160731	1.372698
H	-1.333906	0.093921	0.835966
H	-2.239048	3.663394	1.524548
H	-0.677493	4.329384	1.040393
H	-1.805477	3.736900	-0.182737
H	-3.457543	0.476385	-2.096331
H	-4.063663	0.204171	-0.469810
H	5.578106	-0.725040	1.198014
H	4.388921	-0.375688	3.388419
H	3.342091	1.047017	3.443937
H	2.633458	-0.534991	3.261909
H	5.314458	-0.293682	-1.368105
H	0.064574	-2.871975	-2.471219
H	-2.954625	-4.287936	0.247410
H	-0.927059	-4.711058	-1.124214

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	1.726306
S1	C18	1.704042
F2	C19	1.335820
F3	C20	1.337940
O4	C7	1.441904
O4	N6	1.362950
O5	C14	1.399848
O5	C9	1.402492
N6	C10	1.276779
C7	C8	1.529002
C7	C9	1.528068
C7	C11	1.515116
C8	C10	1.499549
C8	H24	1.094847
C8	H25	1.090712
C9	H27	1.099527
C9	H26	1.099627
C10	C12	1.444507
C11	H30	1.088938
C11	H28	1.090602
C11	H29	1.089924
C12	C13	1.375870
C13	C17	1.493188
C13	C16	1.419218
C14	H31	1.091627
C14	H32	1.095247
C14	C15	1.508919
C15	C20	1.387107
C15	C19	1.389863
C16	H33	1.081006
C16	C18	1.360986
C17	H36	1.089972
C17	H34	1.089120
C17	H35	1.089858
C18	H37	1.078113
C19	C21	1.379832
C20	C22	1.382411
C21	C23	1.386739
C21	H38	1.081009
C22	H39	1.081020
C22	C23	1.384657
C23	H40	1.081223

Total SCF energy

	Value	Units
Total Energy	-1461.17386632	Eh
Nuclear Repulsion	2122.55273202	Eh
Electronic Energy	-3583.72659834	Eh
One Electron Energy	-6222.52122006	Eh
Two Electron Energy	2638.79462172	Eh
Potential Energy	-2917.36322745	Eh
Kinetic Energy	1456.18936113	Eh
Virial Ratio	2.00342298
Dispersion correction	-0.019998458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65101	-6.49868	0.15234
y	7.06168	-7.87465	-0.81297
z	8.94594	-9.74437	-0.79843
μ [Debye]			2.92209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17386632	Eh
Final Single Point Energy	-1461.19386478
Nuclear Repulsion	2122.55273202	Eh
Dispersion correction	-0.019998458	Eh

Report data

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