methiozolin_CONF16_gas

Title:	methiozolin_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375098
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_CONF16_gas
S	2.937951	0.713972	-0.976137
F	-3.213414	-1.472515	1.034046
F	-0.498924	-0.431169	-2.633584
O	-1.247461	1.063183	1.456716
O	-2.347466	1.438540	-1.419276
N	-0.071270	0.386589	1.510796
C	-1.132486	2.219303	0.597522
C	0.187716	1.995786	-0.142814
C	-2.362571	2.284743	-0.307992
C	0.745147	0.850118	0.646895
C	-1.089490	3.450164	1.492740
C	2.054004	0.275980	0.439186
C	2.731254	-0.653368	1.192148
C	-2.891605	0.150000	-1.281497
C	-1.907071	-0.893745	-0.821853
C	3.972877	-0.995551	0.594129
C	2.239977	-1.240438	2.473820
C	4.215673	-0.340929	-0.574152
C	-2.105341	-1.667638	0.311510
C	-0.736340	-1.144984	-1.525978
C	-1.214017	-2.634845	0.731183
C	0.194418	-2.088711	-1.143203
C	-0.060205	-2.837690	-0.006155
H	0.839745	2.871321	-0.104690
H	0.055903	1.731851	-1.194795
H	-2.427034	3.301935	-0.705063
H	-3.258120	2.127017	0.309703
H	-0.263767	3.381836	2.201470
H	-0.950761	4.356188	0.901429
H	-2.012107	3.556243	2.065314
H	-3.263061	-0.124112	-2.271797
H	-3.757392	0.161094	-0.612948
H	4.663007	-1.704355	1.029957
H	1.374868	-1.882153	2.309039
H	3.020689	-1.829570	2.952292
H	1.916102	-0.468886	3.170926
H	5.082666	-0.420606	-1.210085
H	-1.419448	-3.205264	1.626122
H	1.097746	-2.225501	-1.720993
H	0.654702	-3.584774	0.310354

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	C18	1.704987
S1	C12	1.725207
F2	C19	1.337145
F3	C20	1.338913
O4	N6	1.357987
O4	C7	1.445008
O5	C9	1.396868
O5	C14	1.405491
N6	C10	1.275822
C7	C11	1.522591
C7	C9	1.528838
C7	C8	1.530030
C8	H24	1.092317
C8	C10	1.498975
C8	H25	1.092566
C9	H26	1.093847
C9	H27	1.099287
C10	C12	1.444259
C11	H29	1.090768
C11	H30	1.091016
C11	H28	1.090314
C12	C13	1.374521
C13	C16	1.419980
C13	C17	1.492879
C14	H32	1.093923
C14	C15	1.506646
C14	H31	1.092617
C15	C20	1.389073
C15	C19	1.386627
C16	H33	1.081031
C16	C18	1.361014
C17	H35	1.088817
C17	H34	1.089663
C17	H36	1.089103
C18	H37	1.078163
C19	C21	1.380606
C20	C22	1.379655
C21	H38	1.080970
C21	C23	1.384231
C22	C23	1.385164
C22	H39	1.080997
C23	H40	1.081390

Total SCF energy

	Value	Units
Total Energy	-1461.16904008	Eh
Nuclear Repulsion	2286.74337493	Eh
Electronic Energy	-3747.91241501	Eh
One Electron Energy	-6551.46323319	Eh
Two Electron Energy	2803.55081819	Eh
Potential Energy	-2917.38469634	Eh
Kinetic Energy	1456.21565626	Eh
Virial Ratio	2.00340155
Dispersion correction	-0.026633070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.54390	-3.94499	0.59891
y	7.49460	-7.30977	0.18483
z	9.95942	-9.93156	0.02786
μ [Debye]			1.59474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16904008	Eh
Final Single Point Energy	-1461.19567315
Nuclear Repulsion	2286.74337493	Eh
Dispersion correction	-0.026633070	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License