methiozolin_CONF65_gas

Title:	methiozolin_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375048
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_CONF65_gas
S	3.426967	0.615046	-0.913136
F	-4.208357	-1.642143	0.780928
F	-1.439583	-0.870595	-2.906668
O	-0.198209	1.886679	2.090309
O	-2.217086	1.133569	-0.789439
N	1.060227	1.377774	2.136324
C	-0.643957	2.044431	0.725427
C	0.586066	1.686632	-0.115848
C	-1.771440	1.036071	0.536866
C	1.535457	1.249521	0.959005
C	-1.112259	3.474349	0.532658
C	2.871202	0.755629	0.714759
C	3.837452	0.365911	1.613484
C	-3.266113	0.263387	-1.118027
C	-2.856509	-1.187018	-1.075568
C	5.023992	-0.042657	0.950364
C	3.681401	0.368618	3.098694
C	4.948401	0.038179	-0.405989
C	-3.327130	-2.081353	-0.125156
C	-1.927312	-1.694498	-1.975751
C	-2.926138	-3.402796	-0.063321
C	-1.491423	-3.003496	-1.957874
C	-2.001673	-3.855139	-0.989858
H	0.982373	2.541809	-0.670775
H	0.386920	0.900404	-0.847803
H	-2.583456	1.249364	1.247207
H	-1.393828	0.029142	0.766237
H	-1.458755	3.630140	-0.487964
H	-1.932848	3.714495	1.209599
H	-0.298131	4.172832	0.727726
H	-3.576301	0.530453	-2.129109
H	-4.130372	0.424312	-0.464860
H	5.904845	-0.385153	1.475094
H	4.595156	0.024878	3.581410
H	3.447999	1.364666	3.474407
H	2.861762	-0.275775	3.416061
H	5.709386	-0.211831	-1.127563
H	-3.327434	-4.055845	0.698945
H	-0.768837	-3.344684	-2.685896
H	-1.672763	-4.884632	-0.958076

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	1.725885
S1	C18	1.704328
F2	C19	1.338079
F3	C20	1.335403
O4	N6	1.358220
O4	C7	1.444465
O5	C14	1.402014
O5	C9	1.402566
N6	C10	1.276077
C7	C8	1.532554
C7	C9	1.524324
C7	C11	1.516948
C8	H24	1.093769
C8	H25	1.092507
C8	C10	1.499239
C9	H27	1.099594
C9	H26	1.099749
C10	C12	1.444922
C11	H29	1.090544
C11	H28	1.089036
C11	H30	1.090291
C12	C13	1.375945
C13	C17	1.493388
C13	C16	1.419342
C14	H32	1.095202
C14	H31	1.090792
C14	C15	1.507731
C15	C20	1.389702
C15	C19	1.387300
C16	H33	1.080994
C16	C18	1.360861
C17	H36	1.089850
C17	H34	1.089091
C17	H35	1.089839
C18	H37	1.078087
C19	C21	1.382328
C20	C22	1.379781
C21	H38	1.081000
C21	C23	1.384818
C22	H39	1.080998
C22	C23	1.386617
C23	H40	1.081225

Total SCF energy

	Value	Units
Total Energy	-1461.17425255	Eh
Nuclear Repulsion	2088.97808521	Eh
Electronic Energy	-3550.15233776	Eh
One Electron Energy	-6155.32455719	Eh
Two Electron Energy	2605.17221943	Eh
Potential Energy	-2917.36317851	Eh
Kinetic Energy	1456.18892596	Eh
Virial Ratio	2.00342354
Dispersion correction	-0.019320745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.86890	-7.81061	0.05829
y	7.56823	-8.40875	-0.84051
z	8.63699	-9.35565	-0.71866
μ [Debye]			2.81478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17425255	Eh
Final Single Point Energy	-1461.19357329
Nuclear Repulsion	2088.97808521	Eh
Dispersion correction	-0.019320745	Eh

Report data

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