methiozolin_CONF121_gas

Title:	methiozolin_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375106
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_CONF121_gas
S	3.581108	-0.156270	-0.097201
F	-0.708631	-2.506369	-0.632321
F	-5.040037	-0.828616	-1.138431
O	0.133400	2.936537	1.406566
O	-1.852536	0.344431	-0.103225
N	1.362358	2.489811	1.789342
C	-0.369988	2.143880	0.312464
C	0.860357	1.388873	-0.190788
C	-1.388023	1.180289	0.919824
C	1.800374	1.631272	0.952009
C	-0.994945	3.066956	-0.713978
C	3.088299	0.994309	1.091487
C	4.046102	1.155383	2.066019
C	-2.632962	-0.728552	0.350407
C	-2.874747	-1.645525	-0.809359
C	5.175439	0.331954	1.820624
C	3.930821	2.072351	3.238653
C	5.065539	-0.424685	0.694613
C	-1.881116	-2.497381	-1.273304
C	-4.062101	-1.652274	-1.524994
C	-2.049531	-3.337425	-2.355146
C	-4.283850	-2.471943	-2.615239
C	-3.265184	-3.317377	-3.021919
H	1.265785	1.802805	-1.119471
H	0.659482	0.331419	-0.371558
H	-2.207795	1.749272	1.381620
H	-0.906393	0.595798	1.718992
H	-1.823101	3.631578	-0.284425
H	-0.258863	3.777510	-1.089598
H	-1.380184	2.494383	-1.556171
H	-3.583078	-0.380065	0.769793
H	-2.117684	-1.272555	1.152717
H	6.040743	0.308697	2.467992
H	3.815666	3.109874	2.924906
H	3.054952	1.839108	3.843916
H	4.814457	2.001274	3.871230
H	5.782048	-1.123815	0.294570
H	-1.244794	-3.988597	-2.666393
H	-5.232836	-2.441472	-3.131924
H	-3.418230	-3.967487	-3.872164

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	1.703688
S1	C12	1.726173
F2	C19	1.336286
F3	C20	1.335740
O4	N6	1.362505
O4	C7	1.441792
O5	C14	1.402191
O5	C9	1.400379
N6	C10	1.276743
C7	C8	1.528740
C7	C11	1.515330
C7	C9	1.527674
C8	C10	1.499458
C8	H25	1.091438
C8	H24	1.094607
C9	H27	1.101030
C9	H26	1.099556
C10	C12	1.443581
C11	H30	1.088824
C11	H28	1.090484
C11	H29	1.089860
C12	C13	1.375879
C13	C16	1.419034
C13	C17	1.493047
C14	H31	1.095467
C14	H32	1.097794
C14	C15	1.498118
C15	C20	1.386358
C15	C19	1.388599
C16	C18	1.361059
C16	H33	1.080915
C17	H36	1.089045
C17	H34	1.090024
C17	H35	1.089905
C18	H37	1.078055
C19	C21	1.380007
C20	C22	1.381906
C21	C23	1.386651
C21	H38	1.080972
C22	H39	1.080956
C22	C23	1.384857
C23	H40	1.081195

Total SCF energy

	Value	Units
Total Energy	-1461.17457760	Eh
Nuclear Repulsion	2050.33791064	Eh
Electronic Energy	-3511.51248824	Eh
One Electron Energy	-6078.06024452	Eh
Two Electron Energy	2566.54775628	Eh
Potential Energy	-2917.37557558	Eh
Kinetic Energy	1456.20099798	Eh
Virial Ratio	2.00341545
Dispersion correction	-0.018329291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.16150	-8.26318	-0.10168
y	11.00931	-12.11667	-1.10736
z	5.70475	-6.46055	-0.75579
μ [Debye]			3.41756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1745776	Eh
Final Single Point Energy	-1461.19290689
Nuclear Repulsion	2050.33791064	Eh
Dispersion correction	-0.018329291	Eh

Report data

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