methiozolin_CONF24_gas

Title:	methiozolin_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375076
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_CONF24_gas
S	2.819631	0.375316	-0.906521
F	-2.698870	-1.946476	1.063894
F	-0.876903	-0.211783	-2.879102
O	-0.468134	2.519384	1.967620
O	-2.493732	1.301048	-0.758254
N	0.545280	1.602006	2.031689
C	-0.973734	2.563115	0.618642
C	0.228027	2.114465	-0.203018
C	-2.097640	1.518321	0.571819
C	0.943715	1.321033	0.850671
C	-1.469233	3.958010	0.313109
C	1.969117	0.335770	0.594416
C	2.384272	-0.708976	1.384491
C	-2.952961	-0.001110	-1.029037
C	-1.849833	-1.026557	-0.919219
C	3.404000	-1.465092	0.746854
C	1.829920	-1.039823	2.730861
C	3.740047	-0.997925	-0.486341
C	-1.736949	-1.925617	0.132659
C	-0.816464	-1.060331	-1.847091
C	-0.670644	-2.792037	0.279461
C	0.268566	-1.906226	-1.752532
C	0.335303	-2.770416	-0.671671
H	0.847098	2.957992	-0.530418
H	-0.042005	1.545880	-1.089713
H	-2.943891	1.865372	1.179494
H	-1.726655	0.598964	1.038385
H	-2.252519	4.258440	1.009740
H	-0.659672	4.685025	0.376493
H	-1.885058	3.993088	-0.693455
H	-3.341499	0.021642	-2.047445
H	-3.787416	-0.276497	-0.376211
H	3.870823	-2.328328	1.200932
H	0.740997	-0.993859	2.733640
H	2.133135	-2.040149	3.037936
H	2.169947	-0.334549	3.488861
H	4.487099	-1.385289	-1.160558
H	-0.631072	-3.461602	1.127137
H	1.046758	-1.877469	-2.501331
H	1.185806	-3.428950	-0.568356

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	1.705728
S1	C12	1.725616
F2	C19	1.339002
F3	C20	1.337435
O4	C7	1.441279
O4	N6	1.368465
O5	C9	1.404703
O5	C14	1.407064
N6	C10	1.277693
C7	C9	1.535237
C7	C11	1.511490
C7	C8	1.523365
C8	H25	1.087398
C8	C10	1.500668
C8	H24	1.096347
C9	H27	1.095687
C9	H26	1.098114
C10	C12	1.444943
C11	H29	1.089935
C11	H30	1.089638
C11	H28	1.090454
C12	C13	1.374069
C13	C16	1.420612
C13	C17	1.493144
C14	H32	1.094685
C14	C15	1.510130
C14	H31	1.090245
C15	C20	1.389222
C15	C19	1.388344
C16	C18	1.360861
C16	H33	1.081336
C17	H35	1.089443
C17	H36	1.089768
C17	H34	1.089896
C18	H37	1.078289
C19	C21	1.381753
C20	C22	1.379047
C21	H38	1.080943
C21	C23	1.384575
C22	H39	1.080329
C22	C23	1.385474
C23	H40	1.080600

Total SCF energy

	Value	Units
Total Energy	-1461.17093760	Eh
Nuclear Repulsion	2263.02964017	Eh
Electronic Energy	-3724.20057778	Eh
One Electron Energy	-6503.26333625	Eh
Two Electron Energy	2779.06275848	Eh
Potential Energy	-2917.36333164	Eh
Kinetic Energy	1456.19239404	Eh
Virial Ratio	2.00341888
Dispersion correction	-0.026362278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93398	-1.54284	0.39114
y	5.12661	-6.05209	-0.92548
z	7.31342	-7.98673	-0.67331
μ [Debye]			3.07427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1709376	Eh
Final Single Point Energy	-1461.19729988
Nuclear Repulsion	2263.02964017	Eh
Dispersion correction	-0.026362278	Eh

Report data

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