methiozolin_CONF182_gas

Title:	methiozolin_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375092
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_CONF182_gas
S	2.913170	1.188486	-0.824285
F	-0.128049	-0.141027	-2.087494
F	-3.166967	-2.681391	0.393752
O	-0.758188	2.255432	2.204029
O	-1.832885	0.694626	0.216856
N	0.293487	1.395977	2.069227
C	-1.096005	2.823782	0.922999
C	0.174768	2.609071	0.100775
C	-2.255877	2.019009	0.340872
C	0.815078	1.523755	0.913609
C	-1.486976	4.273515	1.123587
C	1.873938	0.657714	0.447446
C	2.169788	-0.624051	0.842546
C	-2.530442	-0.119162	-0.684590
C	-1.697317	-1.355319	-0.854662
C	3.266477	-1.150536	0.106885
C	1.415765	-1.400911	1.870882
C	3.764675	-0.290348	-0.821682
C	-0.476234	-1.296550	-1.514173
C	-2.014265	-2.573265	-0.273866
C	0.385398	-2.368613	-1.612874
C	-1.193560	-3.682709	-0.351621
C	0.011906	-3.566612	-1.023972
H	0.810776	3.500477	0.073346
H	-0.018023	2.311059	-0.929522
H	-2.527771	2.450388	-0.635499
H	-3.137667	2.101618	0.992697
H	-0.666411	4.835814	1.567702
H	-1.738942	4.740516	0.170776
H	-2.351905	4.364643	1.781219
H	-2.662876	0.384280	-1.652251
H	-3.531983	-0.368945	-0.318415
H	3.659373	-2.145359	0.264590
H	1.611009	-2.467387	1.763807
H	1.692035	-1.103527	2.882417
H	0.342303	-1.236853	1.779649
H	4.589472	-0.449740	-1.497651
H	1.330081	-2.257475	-2.125935
H	-1.493214	-4.610463	0.115261
H	0.671281	-4.421284	-1.088279

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	1.706463
S1	C12	1.725984
F2	C19	1.336100
F3	C20	1.336461
O4	C7	1.441589
O4	N6	1.364864
O5	C9	1.395812
O5	C14	1.400515
N6	C10	1.274299
C7	C9	1.527035
C7	C11	1.514866
C7	C8	1.528731
C8	H25	1.089721
C8	C10	1.499536
C8	H24	1.095383
C9	H27	1.099661
C9	H26	1.101506
C10	C12	1.445171
C11	H30	1.090361
C11	H28	1.089378
C11	H29	1.090608
C12	C13	1.373518
C13	C16	1.421658
C13	C17	1.493163
C14	C15	1.500369
C14	H31	1.098800
C14	H32	1.095244
C15	C19	1.389047
C15	C20	1.386064
C16	H33	1.081162
C16	C18	1.360280
C17	H35	1.089938
C17	H34	1.089475
C17	H36	1.089752
C18	H37	1.078253
C19	C21	1.378938
C20	C22	1.382197
C21	C23	1.386183
C21	H38	1.080745
C22	H39	1.080971
C22	C23	1.385165
C23	H40	1.081376

Total SCF energy

	Value	Units
Total Energy	-1461.16750865	Eh
Nuclear Repulsion	2246.61103130	Eh
Electronic Energy	-3707.77853995	Eh
One Electron Energy	-6471.09176336	Eh
Two Electron Energy	2763.31322341	Eh
Potential Energy	-2917.37620060	Eh
Kinetic Energy	1456.20869195	Eh
Virial Ratio	2.00340529
Dispersion correction	-0.025096033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42701	0.36389	-0.06312
y	7.80304	-7.94956	-0.14652
z	4.31150	-5.58083	-1.26933
μ [Debye]			3.25176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16750865	Eh
Final Single Point Energy	-1461.19260468
Nuclear Repulsion	2246.6110313	Eh
Dispersion correction	-0.025096033	Eh

Report data

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