methiozolin_CONF23_gas

Title:	methiozolin_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375078
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_CONF23_gas
S	2.527533	0.557525	-1.297402
F	-1.214044	-0.172679	-2.775222
F	-2.359891	-2.115304	1.326416
O	-0.351609	2.360703	2.185297
O	-2.632044	1.175649	-0.344073
N	0.703209	1.499362	2.042948
C	-1.039390	2.465768	0.922825
C	0.058089	2.147049	-0.083737
C	-2.103697	1.358837	0.944744
C	0.947388	1.323874	0.800730
C	-1.643350	3.845717	0.793392
C	1.967402	0.417155	0.328113
C	2.581118	-0.621398	0.986845
C	-3.028447	-0.142155	-0.634313
C	-1.858266	-1.093687	-0.723684
C	3.505518	-1.293096	0.143791
C	2.308129	-1.019275	2.399509
C	3.581120	-0.768900	-1.110234
C	-0.973062	-1.049096	-1.793882
C	-1.549325	-2.019530	0.264929
C	0.144100	-1.851943	-1.895072
C	-0.440549	-2.842226	0.219185
C	0.407318	-2.747516	-0.871574
H	0.586016	3.045018	-0.424682
H	-0.304694	1.625856	-0.966689
H	-2.895955	1.626672	1.656454
H	-1.633411	0.444473	1.321578
H	-0.871040	4.614698	0.783596
H	-2.210874	3.918240	-0.133979
H	-2.323630	4.056054	1.619281
H	-3.544104	-0.097525	-1.593793
H	-3.753249	-0.511977	0.097974
H	4.094585	-2.139311	0.469404
H	2.702828	-0.288072	3.104561
H	1.237393	-1.085731	2.593424
H	2.760320	-1.984826	2.622738
H	4.211905	-1.088626	-1.924279
H	0.795551	-1.766381	-2.752458
H	-0.248104	-3.535840	1.025728
H	1.287133	-3.372510	-0.924469

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	1.725036
S1	C18	1.704254
F2	C19	1.337613
F3	C20	1.339009
O4	C7	1.441498
O4	N6	1.369238
O5	C9	1.404905
O5	C14	1.406407
N6	C10	1.278094
C7	C9	1.535749
C7	C11	1.511880
C7	C8	1.522895
C8	H24	1.096038
C8	C10	1.500251
C8	H25	1.087593
C9	H26	1.098153
C9	H27	1.095096
C10	C12	1.444277
C11	H28	1.089904
C11	H29	1.089661
C11	H30	1.090466
C12	C13	1.374470
C13	C17	1.492799
C13	C16	1.420012
C14	H32	1.094692
C14	C15	1.510869
C14	H31	1.090182
C15	C19	1.389568
C15	C20	1.389239
C16	H33	1.081251
C16	C18	1.361277
C17	H34	1.089745
C17	H35	1.090181
C17	H36	1.089310
C18	H37	1.078324
C19	C21	1.379440
C20	C22	1.381414
C21	C23	1.385237
C21	H38	1.080194
C22	H39	1.081040
C22	C23	1.384776
C23	H40	1.080504

Total SCF energy

	Value	Units
Total Energy	-1461.17084697	Eh
Nuclear Repulsion	2268.03176777	Eh
Electronic Energy	-3729.20261474	Eh
One Electron Energy	-6513.31000530	Eh
Two Electron Energy	2784.10739056	Eh
Potential Energy	-2917.36633393	Eh
Kinetic Energy	1456.19548696	Eh
Virial Ratio	2.00341668
Dispersion correction	-0.026421762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.69662	-2.34708	0.34955
y	5.04500	-5.89622	-0.85123
z	7.42385	-8.19638	-0.77253
μ [Debye]			3.05395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17084697	Eh
Final Single Point Energy	-1461.19726873
Nuclear Repulsion	2268.03176777	Eh
Dispersion correction	-0.026421762	Eh

Report data

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