methiozolin_CONF261_gas

Title:	methiozolin_CONF261_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375068
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_CONF261_gas
S	3.779082	-0.181913	-0.738137
F	-1.873919	-3.337576	-0.393069
F	-4.803230	0.294170	-0.686738
O	0.505044	2.572564	1.602751
O	-1.724290	0.133386	0.165755
N	1.799524	2.171811	1.717542
C	-0.148780	1.880512	0.517932
C	1.001427	1.211406	-0.238326
C	-1.067103	0.851712	1.173753
C	2.121045	1.418693	0.738540
C	-0.922932	2.890989	-0.304545
C	3.450406	0.872753	0.587983
C	4.570710	1.075491	1.361111
C	-2.621922	-0.820793	0.672582
C	-3.306649	-1.488918	-0.480402
C	5.685683	0.360711	0.851285
C	4.630039	1.935123	2.580673
C	5.408482	-0.357610	-0.270874
C	-2.892507	-2.711100	-0.990069
C	-4.367244	-0.883315	-1.140947
C	-3.490118	-3.318253	-2.077777
C	-4.998815	-1.445025	-2.232089
C	-4.546739	-2.670301	-2.696207
H	1.224142	1.699549	-1.192135
H	0.807386	0.159387	-0.456118
H	-1.785279	1.371737	1.824894
H	-0.473758	0.181885	1.815926
H	-1.443182	2.399341	-1.124759
H	-1.666592	3.406159	0.304011
H	-0.251177	3.640094	-0.723551
H	-3.366311	-0.345967	1.324051
H	-2.099240	-1.563488	1.285993
H	6.662939	0.386438	1.312507
H	4.338435	2.961930	2.360638
H	3.944562	1.583264	3.351513
H	5.637000	1.944789	2.995331
H	6.079956	-0.977368	-0.842927
H	-3.129379	-4.274132	-2.430941
H	-5.823353	-0.930932	-2.705639
H	-5.026330	-3.126796	-3.550981

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	1.704156
S1	C12	1.725961
F2	C19	1.336564
F3	C20	1.335238
O4	N6	1.359948
O4	C7	1.443348
O5	C9	1.401409
O5	C14	1.404662
N6	C10	1.276326
C7	C8	1.530557
C7	C9	1.527039
C7	C11	1.515534
C8	C10	1.500260
C8	H25	1.091709
C8	H24	1.094366
C9	H27	1.101414
C9	H26	1.100085
C10	C12	1.444963
C11	H29	1.090308
C11	H28	1.088636
C11	H30	1.089945
C12	C13	1.376194
C13	C16	1.419154
C13	C17	1.493258
C14	H31	1.097263
C14	H32	1.095931
C14	C15	1.498204
C15	C20	1.388502
C15	C19	1.387445
C16	H33	1.080933
C16	C18	1.360906
C17	H36	1.089039
C17	H34	1.089854
C17	H35	1.089898
C18	H37	1.078064
C19	C21	1.381623
C20	C22	1.380214
C21	C23	1.385188
C21	H38	1.081001
C22	C23	1.386030
C22	H39	1.080927
C23	H40	1.081219

Total SCF energy

	Value	Units
Total Energy	-1461.17513931	Eh
Nuclear Repulsion	2022.43877724	Eh
Electronic Energy	-3483.61391655	Eh
One Electron Energy	-6022.23028208	Eh
Two Electron Energy	2538.61636553	Eh
Potential Energy	-2917.35963775	Eh
Kinetic Energy	1456.18449844	Eh
Virial Ratio	2.00342720
Dispersion correction	-0.017880463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.07194	-10.42087	-0.34893
y	10.68849	-11.53836	-0.84987
z	4.87249	-5.70190	-0.82941
μ [Debye]			3.14604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17513931	Eh
Final Single Point Energy	-1461.19301978
Nuclear Repulsion	2022.43877724	Eh
Dispersion correction	-0.017880463	Eh

Report data

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