methiozolin_CONF22_gas

Title:	methiozolin_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375080
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_CONF22_gas
S	2.296351	-1.010217	1.968026
F	-3.204376	-1.487420	0.745663
F	-0.423282	-0.112187	-2.762698
O	-1.441201	1.072274	1.496758
O	-2.280072	1.650280	-1.432237
N	-0.292410	0.360936	1.621865
C	-1.210457	2.270060	0.724070
C	0.165337	2.040522	0.091058
C	-2.352971	2.434656	-0.278767
C	0.614484	0.836059	0.862158
C	-1.206474	3.446085	1.691300
C	1.914632	0.204217	0.803535
C	2.929765	0.371746	-0.106899
C	-2.837629	0.359096	-1.397747
C	-1.857880	-0.718965	-1.010736
C	4.018123	-0.502553	0.162799
C	2.926522	1.304321	-1.280206
C	3.815480	-1.297079	1.247388
C	-2.067814	-1.587031	0.050244
C	-0.669542	-0.902158	-1.707228
C	-1.158916	-2.555851	0.427035
C	0.275150	-1.848098	-1.368838
C	0.019005	-2.675637	-0.287607
H	0.831844	2.892587	0.238406
H	0.115695	1.843508	-0.980765
H	-2.345627	3.472998	-0.622117
H	-3.302742	2.283573	0.253666
H	-0.972045	4.376028	1.171303
H	-2.176274	3.564665	2.177088
H	-0.459498	3.299871	2.472032
H	-3.204730	0.163731	-2.408240
H	-3.706650	0.324748	-0.734398
H	4.918262	-0.526933	-0.435251
H	3.879306	1.255759	-1.805397
H	2.147413	1.050537	-2.000643
H	2.776397	2.343055	-0.986010
H	4.490624	-2.029625	1.660673
H	-1.369162	-3.188417	1.277307
H	1.191485	-1.928630	-1.936720
H	0.750901	-3.415447	0.003462

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	1.725282
S1	C18	1.705685
F2	C19	1.336152
F3	C20	1.341162
O4	N6	1.356972
O4	C7	1.443946
O5	C9	1.396801
O5	C14	1.406846
N6	C10	1.274893
C7	C11	1.522690
C7	C9	1.529089
C7	C8	1.531731
C8	H25	1.090909
C8	H24	1.091768
C8	C10	1.499019
C9	H26	1.093662
C9	H27	1.099262
C10	C12	1.446736
C11	H28	1.090939
C11	H29	1.091129
C11	H30	1.090364
C12	C13	1.373845
C13	C17	1.498785
C13	C16	1.421851
C14	H32	1.093805
C14	C15	1.507283
C14	H31	1.092715
C15	C20	1.389535
C15	C19	1.386827
C16	C18	1.359658
C16	H33	1.080976
C17	H34	1.089028
C17	H36	1.089980
C17	H35	1.091076
C18	H37	1.078540
C19	C21	1.380826
C20	C22	1.379041
C21	H38	1.080419
C21	C23	1.382953
C22	H39	1.081039
C22	C23	1.385457
C23	H40	1.080607

Total SCF energy

	Value	Units
Total Energy	-1461.16714223	Eh
Nuclear Repulsion	2288.90444945	Eh
Electronic Energy	-3750.07159168	Eh
One Electron Energy	-6555.74533891	Eh
Two Electron Energy	2805.67374723	Eh
Potential Energy	-2917.37436075	Eh
Kinetic Energy	1456.20721852	Eh
Virial Ratio	2.00340606
Dispersion correction	-0.026900719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.23058	-6.45928	0.77131
y	15.69485	-15.19502	0.49984
z	-1.89400	1.50481	-0.38920
μ [Debye]			2.53699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16714223	Eh
Final Single Point Energy	-1461.19404295
Nuclear Repulsion	2288.90444945	Eh
Dispersion correction	-0.026900719	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License