methiozolin_CONF242_gas

Title:	methiozolin_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375073
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_CONF242_gas
S	2.973676	1.109977	-0.955170
F	-0.454355	-0.498034	-2.329537
F	-3.764464	-2.472817	0.325928
O	-0.648750	2.067567	2.159576
O	-1.787115	0.663531	0.044933
N	0.472887	1.305426	2.075989
C	-0.931217	2.702331	0.896334
C	0.342262	2.471166	0.077088
C	-2.129120	1.996390	0.276441
C	1.045972	1.477637	0.950240
C	-1.243318	4.164310	1.156105
C	2.262092	0.790500	0.584011
C	2.992269	-0.132913	1.295386
C	-2.708633	-0.045950	-0.736942
C	-2.138488	-1.410618	-0.985994
C	4.131686	-0.562226	0.566317
C	2.644719	-0.636495	2.657181
C	4.251109	0.021695	-0.656994
C	-0.991827	-1.576280	-1.753627
C	-2.661988	-2.565300	-0.424543
C	-0.391691	-2.800113	-1.964720
C	-2.103408	-3.816065	-0.608606
C	-0.959631	-3.921826	-1.381186
H	0.940627	3.380235	-0.036613
H	0.144756	2.079667	-0.922211
H	-2.393790	2.512141	-0.660627
H	-2.997041	2.078747	0.947392
H	-1.448109	4.689393	0.222427
H	-2.113309	4.276953	1.803934
H	-0.399976	4.655958	1.639921
H	-2.885118	0.465932	-1.693628
H	-3.681126	-0.120662	-0.238328
H	4.837480	-1.286540	0.948424
H	3.378512	-1.367468	2.994768
H	2.606223	0.172660	3.386306
H	1.660270	-1.104113	2.668485
H	5.022396	-0.136273	-1.393197
H	0.502857	-2.866797	-2.567738
H	-2.556681	-4.682513	-0.147867
H	-0.504397	-4.890793	-1.531717

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	1.704436
S1	C12	1.725542
F2	C19	1.335351
F3	C20	1.336867
O4	C7	1.441698
O4	N6	1.358645
O5	C9	1.395377
O5	C14	1.401388
N6	C10	1.274909
C7	C11	1.517323
C7	C9	1.522364
C7	C8	1.531780
C8	H24	1.094246
C8	H25	1.091274
C8	C10	1.498233
C9	H26	1.101883
C9	H27	1.100111
C10	C12	1.444032
C11	H29	1.090530
C11	H28	1.090599
C11	H30	1.089505
C12	C13	1.375465
C13	C17	1.492941
C13	C16	1.419198
C14	H31	1.099281
C14	C15	1.499804
C14	H32	1.095418
C15	C19	1.389797
C15	C20	1.386568
C16	C18	1.360777
C16	H33	1.081102
C17	H36	1.089924
C17	H34	1.089375
C17	H35	1.089879
C18	H37	1.077883
C19	C21	1.379308
C20	C22	1.382137
C21	H38	1.080876
C21	C23	1.386112
C22	H39	1.080957
C22	C23	1.384302
C23	H40	1.081108

Total SCF energy

	Value	Units
Total Energy	-1461.17170048	Eh
Nuclear Repulsion	2147.73305389	Eh
Electronic Energy	-3608.90475437	Eh
One Electron Energy	-6273.38577930	Eh
Two Electron Energy	2664.48102492	Eh
Potential Energy	-2917.37106214	Eh
Kinetic Energy	1456.19936166	Eh
Virial Ratio	2.00341460
Dispersion correction	-0.019700301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.90016	-3.88940	0.01075
y	10.01857	-10.08943	-0.07086
z	6.99264	-8.09496	-1.10232
μ [Debye]			2.80779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17170048	Eh
Final Single Point Energy	-1461.19140078
Nuclear Repulsion	2147.73305389	Eh
Dispersion correction	-0.019700301	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License