methiozolin_CONF258_gas

Title:	methiozolin_CONF258_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375069
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_CONF258_gas
S	3.028644	1.104491	-0.984167
F	-0.510895	-0.575155	-2.295848
F	-3.935359	-2.427341	0.301992
O	-0.589499	2.016226	2.147391
O	-1.803445	0.633082	0.054806
N	0.557746	1.294719	2.070874
C	-0.883438	2.654343	0.887900
C	0.371673	2.405804	0.044253
C	-2.107259	1.973454	0.293708
C	1.118986	1.464704	0.938668
C	-1.163074	4.122891	1.151295
C	2.365797	0.826971	0.585002
C	3.164560	-0.009951	1.329073
C	-2.758515	-0.040733	-0.718298
C	-2.248283	-1.426304	-0.979922
C	4.314835	-0.409292	0.598910
C	2.876623	-0.454858	2.725188
C	4.375795	0.113459	-0.655981
C	-1.106379	-1.635436	-1.743956
C	-2.833908	-2.562931	-0.443693
C	-0.568893	-2.884711	-1.975616
C	-2.340047	-3.837332	-0.650192
C	-1.198266	-3.986923	-1.418424
H	0.947923	3.319144	-0.131924
H	0.153526	1.962345	-0.929185
H	-2.379454	2.495483	-0.638047
H	-2.960411	2.076115	0.981207
H	-2.015254	4.252698	1.819140
H	-0.299669	4.600417	1.613788
H	-1.379708	4.649335	0.220920
H	-2.926721	0.481046	-1.671899
H	-3.728267	-0.079358	-0.209514
H	5.071260	-1.067055	1.003709
H	3.672834	-1.099743	3.094881
H	2.778080	0.392550	3.403289
H	1.935491	-1.001806	2.782767
H	5.141449	-0.037514	-1.399864
H	0.324610	-2.986268	-2.575343
H	-2.840903	-4.688210	-0.210482
H	-0.793092	-4.975095	-1.586695

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	1.704308
S1	C12	1.725884
F2	C19	1.335433
F3	C20	1.337021
O4	C7	1.442190
O4	N6	1.357423
O5	C9	1.394982
O5	C14	1.401383
N6	C10	1.275059
C7	C11	1.517961
C7	C9	1.521319
C7	C8	1.532585
C8	H24	1.094209
C8	H25	1.091708
C8	C10	1.498040
C9	H26	1.102167
C9	H27	1.100483
C10	C12	1.444410
C11	H28	1.090448
C11	H30	1.090721
C11	H29	1.089678
C12	C13	1.375537
C13	C17	1.493314
C13	C16	1.419769
C14	H31	1.099955
C14	C15	1.499530
C14	H32	1.095797
C15	C19	1.389759
C15	C20	1.386513
C16	C18	1.360785
C16	H33	1.081061
C17	H36	1.090044
C17	H34	1.089267
C17	H35	1.089785
C18	H37	1.078138
C19	C21	1.379582
C20	C22	1.382258
C21	H38	1.080895
C21	C23	1.386162
C22	H39	1.080831
C22	C23	1.384277
C23	H40	1.081187

Total SCF energy

	Value	Units
Total Energy	-1461.17180920	Eh
Nuclear Repulsion	2132.15064702	Eh
Electronic Energy	-3593.32245622	Eh
One Electron Energy	-6242.19200409	Eh
Two Electron Energy	2648.86954787	Eh
Potential Energy	-2917.36377494	Eh
Kinetic Energy	1456.19196574	Eh
Virial Ratio	2.00341977
Dispersion correction	-0.019297712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.68129	-4.68713	-0.00584
y	10.45352	-10.50954	-0.05602
z	7.14102	-8.24045	-1.09944
μ [Debye]			2.79821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1718092	Eh
Final Single Point Energy	-1461.19110691
Nuclear Repulsion	2132.15064702	Eh
Dispersion correction	-0.019297712	Eh

Report data

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