methiozolin_CONF61_gas

Title:	methiozolin_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375051
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_CONF61_gas
S	3.496831	2.949514	-0.106892
F	-3.995453	0.881199	-0.504750
F	-2.713065	-3.315287	-2.126070
O	1.029462	-0.983821	1.373171
O	-1.254192	0.096746	-1.190503
N	2.299838	-0.504904	1.347134
C	0.113800	-0.064426	0.737369
C	0.987587	1.135930	0.357413
C	-0.434281	-0.796246	-0.483247
C	2.332748	0.650253	0.806367
C	-0.984173	0.287075	1.724787
C	3.554928	1.407536	0.666619
C	4.830233	1.097402	1.079099
C	-2.159313	-0.502909	-2.078192
C	-3.293025	-1.181076	-1.350804
C	5.744373	2.132598	0.751606
C	5.222742	-0.158661	1.785089
C	5.169512	3.188589	0.114049
C	-4.160115	-0.442780	-0.553228
C	-3.515204	-2.549910	-1.376576
C	-5.183852	-1.007568	0.178931
C	-4.526252	-3.167135	-0.662946
C	-5.357194	-2.382154	0.118098
H	0.696930	2.050663	0.881422
H	0.964364	1.362968	-0.710818
H	-0.987837	-1.681558	-0.142844
H	0.394875	-1.150783	-1.112604
H	-1.704826	0.965643	1.269847
H	-1.519265	-0.605775	2.052590
H	-0.565963	0.773899	2.606807
H	-1.659876	-1.212703	-2.745680
H	-2.549312	0.300726	-2.704866
H	6.797943	2.086192	0.988866
H	4.656823	-0.293058	2.706755
H	5.023748	-1.039433	1.174497
H	6.283579	-0.145482	2.031460
H	5.646332	4.090561	-0.234313
H	-5.828854	-0.382443	0.780564
H	-4.651114	-4.239421	-0.718626
H	-6.151589	-2.845676	0.686550

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	1.704064
S1	C12	1.726091
F2	C19	1.335060
F3	C20	1.338271
O4	N6	1.357901
O4	C7	1.444980
O5	C9	1.403531
O5	C14	1.402434
N6	C10	1.275892
C7	C9	1.525076
C7	C8	1.532555
C7	C11	1.517924
C8	H24	1.093528
C8	H25	1.092338
C8	C10	1.498966
C9	H27	1.099676
C9	H26	1.098215
C10	C12	1.444552
C11	H29	1.091311
C11	H30	1.090805
C11	H28	1.089388
C12	C13	1.375764
C13	C16	1.419343
C13	C17	1.493379
C14	H32	1.091169
C14	C15	1.508080
C14	H31	1.094890
C15	C20	1.386987
C15	C19	1.390343
C16	H33	1.080951
C16	C18	1.360905
C17	H36	1.089150
C17	H34	1.089860
C17	H35	1.090037
C18	H37	1.078085
C19	C21	1.379522
C20	C22	1.382915
C21	C23	1.386807
C21	H38	1.081097
C22	C23	1.384446
C22	H39	1.080966
C23	H40	1.081228

Total SCF energy

	Value	Units
Total Energy	-1461.17310244	Eh
Nuclear Repulsion	2041.20586498	Eh
Electronic Energy	-3502.37896742	Eh
One Electron Energy	-6059.78814166	Eh
Two Electron Energy	2557.40917424	Eh
Potential Energy	-2917.35800266	Eh
Kinetic Energy	1456.18490022	Eh
Virial Ratio	2.00342553
Dispersion correction	-0.019446838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.74308	-11.49266	-0.74958
y	0.44337	-0.25286	0.19052
z	8.96302	-9.18301	-0.21999
μ [Debye]			2.04383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17310244	Eh
Final Single Point Energy	-1461.19254928
Nuclear Repulsion	2041.20586498	Eh
Dispersion correction	-0.019446838	Eh

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