methiozolin_CONF201_gas

Title:	methiozolin_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375082
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_CONF201_gas
S	3.410541	0.806726	-1.087755
F	-4.724706	-1.098180	0.185247
F	-0.480386	-2.450314	-1.232766
O	-0.118877	1.943124	2.068482
O	-1.120474	-0.416890	0.928335
N	1.194414	1.608273	2.060652
C	-0.674831	1.905307	0.736720
C	0.524832	1.578029	-0.160414
C	-1.735555	0.818026	0.707096
C	1.596565	1.394056	0.869666
C	-1.294397	3.260029	0.439703
C	2.958972	1.024288	0.563109
C	4.019766	0.800358	1.409782
C	-1.993721	-1.511558	0.920293
C	-2.575867	-1.785076	-0.445240
C	5.191951	0.454711	0.687623
C	3.965874	0.899225	2.898868
C	5.013921	0.419486	-0.661134
C	-3.908245	-1.568478	-0.764700
C	-1.773450	-2.240117	-1.484730
C	-4.437868	-1.806952	-2.019395
C	-2.248689	-2.493112	-2.755625
C	-3.593621	-2.274192	-3.012475
H	0.768899	2.394203	-0.846616
H	0.381307	0.676275	-0.759641
H	-2.241696	0.852354	-0.269396
H	-2.497169	1.027284	1.473014
H	-2.090053	3.498065	1.146441
H	-0.542813	4.046621	0.503703
H	-1.717145	3.279803	-0.565596
H	-2.800946	-1.379570	1.648999
H	-1.406683	-2.370140	1.248133
H	6.136809	0.237828	1.165929
H	4.933044	0.652723	3.335149
H	3.688072	1.901696	3.224119
H	3.217994	0.225205	3.316391
H	5.743521	0.184313	-1.419133
H	-5.487025	-1.627235	-2.207890
H	-1.578886	-2.854897	-3.523164
H	-3.987435	-2.469005	-4.000438

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	1.725283
S1	C18	1.703757
F2	C19	1.337979
F3	C20	1.334048
O4	C7	1.443643
O4	N6	1.355330
O5	C14	1.400330
O5	C9	1.397243
N6	C10	1.275171
C7	C8	1.533347
C7	C9	1.519274
C7	C11	1.518997
C8	C10	1.497839
C8	H24	1.093884
C8	H25	1.092169
C9	H27	1.100216
C9	H26	1.100406
C10	C12	1.444596
C11	H30	1.090749
C11	H28	1.090508
C11	H29	1.089817
C12	C13	1.375603
C13	C16	1.419508
C13	C17	1.493337
C14	H31	1.095466
C14	C15	1.509432
C14	H32	1.090530
C15	C20	1.389775
C15	C19	1.387156
C16	H33	1.081005
C16	C18	1.360912
C17	H35	1.089913
C17	H34	1.089276
C17	H36	1.089933
C18	H37	1.078047
C19	C21	1.382617
C20	C22	1.380229
C21	C23	1.384657
C21	H38	1.080999
C22	C23	1.386629
C22	H39	1.081037
C23	H40	1.081255

Total SCF energy

	Value	Units
Total Energy	-1461.17276699	Eh
Nuclear Repulsion	2091.12193232	Eh
Electronic Energy	-3552.29469931	Eh
One Electron Energy	-6159.84724597	Eh
Two Electron Energy	2607.55254666	Eh
Potential Energy	-2917.37289527	Eh
Kinetic Energy	1456.20012828	Eh
Virial Ratio	2.00341480
Dispersion correction	-0.019200136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.35459	-5.98643	-0.63184
y	11.05090	-11.34207	-0.29118
z	4.28560	-5.74227	-1.45667
μ [Debye]			4.10318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17276699	Eh
Final Single Point Energy	-1461.19196712
Nuclear Repulsion	2091.12193232	Eh
Dispersion correction	-0.019200136	Eh

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