methiozolin_CONF143_gas

Title:	methiozolin_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375101
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_CONF143_gas
S	2.646373	-0.464511	-0.453511
F	-0.482188	-2.075409	0.692034
F	-3.604208	-0.412285	-2.371849
O	-0.471693	2.711642	1.524470
O	-2.062865	0.539256	0.878664
N	0.555155	1.903238	1.892488
C	-0.847890	2.469414	0.153065
C	0.287794	1.597256	-0.387667
C	-2.179786	1.730408	0.151423
C	0.996925	1.256106	0.886325
C	-0.983368	3.805752	-0.553119
C	2.093383	0.321089	0.981043
C	2.816823	-0.072872	2.082065
C	-2.791395	-0.552119	0.382233
C	-2.086976	-1.219394	-0.773158
C	3.817596	-1.017333	1.732104
C	2.591686	0.417273	3.474607
C	3.844760	-1.321384	0.406313
C	-0.921200	-1.948582	-0.559244
C	-2.496278	-1.113738	-2.094628
C	-0.202476	-2.545232	-1.575211
C	-1.814078	-1.691070	-3.149402
C	-0.662096	-2.409491	-2.876005
H	0.950910	2.144557	-1.065139
H	-0.066342	0.717195	-0.928171
H	-2.464213	1.553585	-0.894349
H	-2.957491	2.369512	0.591583
H	-1.255974	3.661518	-1.599499
H	-1.749877	4.426651	-0.088305
H	-0.042620	4.354364	-0.523424
H	-3.808097	-0.267362	0.093105
H	-2.886908	-1.258138	1.207911
H	4.494871	-1.453188	2.453240
H	1.563228	0.249547	3.793588
H	3.257165	-0.088552	4.173030
H	2.763925	1.490783	3.553266
H	4.508478	-1.999775	-0.105098
H	0.699187	-3.095007	-1.346072
H	-2.182072	-1.577081	-4.159452
H	-0.113720	-2.868357	-3.687056

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	1.705773
S1	C12	1.726531
F2	C19	1.332109
F3	C20	1.340297
O4	C7	1.442550
O4	N6	1.357708
O5	C9	1.400497
O5	C14	1.402961
N6	C10	1.275266
C7	C9	1.523181
C7	C11	1.517514
C7	C8	1.530630
C8	C10	1.497433
C8	H24	1.094637
C8	H25	1.091817
C9	H27	1.098645
C9	H26	1.098091
C10	C12	1.444108
C11	H28	1.090884
C11	H29	1.090460
C11	H30	1.089433
C12	C13	1.375071
C13	C16	1.419868
C13	C17	1.493353
C14	H31	1.094698
C14	C15	1.508771
C14	H32	1.090564
C15	C19	1.391585
C15	C20	1.387434
C16	C18	1.360480
C16	H33	1.081068
C17	H34	1.089774
C17	H36	1.090081
C17	H35	1.089273
C18	H37	1.078090
C19	C21	1.380125
C20	C22	1.382482
C21	H38	1.080626
C21	C23	1.386269
C22	H39	1.081025
C22	C23	1.384896
C23	H40	1.081239

Total SCF energy

	Value	Units
Total Energy	-1461.16926907	Eh
Nuclear Repulsion	2212.18460919	Eh
Electronic Energy	-3673.35387827	Eh
One Electron Energy	-6401.99535818	Eh
Two Electron Energy	2728.64147991	Eh
Potential Energy	-2917.36461443	Eh
Kinetic Energy	1456.19534535	Eh
Virial Ratio	2.00341570
Dispersion correction	-0.022939200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.64562	-4.57996	0.06566
y	10.32937	-10.98974	-0.66037
z	3.02166	-4.51410	-1.49244
μ [Debye]			4.15159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16926907	Eh
Final Single Point Energy	-1461.19220827
Nuclear Repulsion	2212.18460919	Eh
Dispersion correction	-0.022939200	Eh

Report data

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