methiozolin_CONF193_gas

Title:	methiozolin_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375088
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_CONF193_gas
S	2.938234	1.181598	-0.795899
F	-0.079769	-0.166215	-2.039145
F	-3.291380	-2.663037	0.264172
O	-0.774314	2.239154	2.185079
O	-1.830730	0.707833	0.170866
N	0.276532	1.377225	2.064852
C	-1.081577	2.823992	0.904038
C	0.202337	2.605215	0.103027
C	-2.239215	2.036946	0.293175
C	0.823310	1.512478	0.921692
C	-1.460858	4.275659	1.113224
C	1.893391	0.652437	0.472301
C	2.199586	-0.622478	0.882276
C	-2.533829	-0.095601	-0.735986
C	-1.727781	-1.352464	-0.884569
C	3.305599	-1.145754	0.159181
C	1.449445	-1.393295	1.917857
C	3.802581	-0.289705	-0.774071
C	-0.477047	-1.316464	-1.488137
C	-2.101990	-2.570398	-0.338777
C	0.365316	-2.406104	-1.555418
C	-1.302236	-3.696809	-0.387581
C	-0.061889	-3.600795	-0.996488
H	0.844267	3.492793	0.088815
H	0.024608	2.311027	-0.931264
H	-2.484846	2.476915	-0.686067
H	-3.133241	2.127390	0.926955
H	-1.693101	4.754547	0.161353
H	-2.335164	4.369445	1.758350
H	-0.641621	4.825125	1.575650
H	-2.638931	0.404677	-1.708417
H	-3.546435	-0.318897	-0.383541
H	3.707299	-2.134846	0.330383
H	1.709274	-1.069478	2.926157
H	0.373681	-1.251661	1.813422
H	1.666700	-2.457779	1.835259
H	4.634313	-0.447164	-1.441949
H	1.335547	-2.310798	-2.022112
H	-1.645947	-4.622331	0.052741
H	0.581233	-4.469160	-1.036085

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	1.706548
S1	C12	1.726279
F2	C19	1.335856
F3	C20	1.336704
O4	C7	1.441358
O4	N6	1.364424
O5	C9	1.395837
O5	C14	1.400798
N6	C10	1.274392
C7	C9	1.527325
C7	C11	1.514909
C7	C8	1.529025
C8	H24	1.095477
C8	C10	1.499965
C8	H25	1.089905
C9	H27	1.099609
C9	H26	1.101282
C10	C12	1.444540
C11	H29	1.090594
C11	H30	1.089449
C11	H28	1.090564
C12	C13	1.373770
C13	C17	1.493084
C13	C16	1.421249
C14	C15	1.500498
C14	H31	1.098611
C14	H32	1.095194
C15	C19	1.389218
C15	C20	1.386104
C16	H33	1.081192
C16	C18	1.360430
C17	H36	1.089563
C17	H35	1.090062
C17	H34	1.090430
C18	H37	1.078254
C19	C21	1.378919
C20	C22	1.382313
C21	C23	1.386432
C21	H38	1.080849
C22	C23	1.385080
C22	H39	1.081023
C23	H40	1.081310

Total SCF energy

	Value	Units
Total Energy	-1461.16782219	Eh
Nuclear Repulsion	2241.44097231	Eh
Electronic Energy	-3702.60879451	Eh
One Electron Energy	-6460.76359093	Eh
Two Electron Energy	2758.15479643	Eh
Potential Energy	-2917.37062649	Eh
Kinetic Energy	1456.20280430	Eh
Virial Ratio	2.00340956
Dispersion correction	-0.024773942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11384	0.08143	-0.03242
y	7.91482	-8.04345	-0.12863
z	4.52417	-5.76779	-1.24362
μ [Debye]			3.17895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16782219	Eh
Final Single Point Energy	-1461.19259614
Nuclear Repulsion	2241.44097231	Eh
Dispersion correction	-0.024773942	Eh

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