methiozolin_CONF21_gas

Title:	methiozolin_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375081
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_CONF21_gas
S	2.338032	-0.950822	1.926447
F	-3.203297	-1.403392	0.845620
F	-0.433841	-0.280146	-2.759350
O	-1.408561	1.112236	1.431167
O	-2.280549	1.569735	-1.513277
N	-0.257319	0.406984	1.567952
C	-1.191862	2.276699	0.605822
C	0.176088	2.023837	-0.035565
C	-2.345279	2.398603	-0.390592
C	0.636684	0.849724	0.774310
C	-1.181853	3.491609	1.523955
C	1.934116	0.212074	0.717426
C	2.927329	0.331249	-0.224467
C	-2.840971	0.282584	-1.423415
C	-1.869781	-0.778445	-0.975511
C	4.018937	-0.534068	0.060356
C	2.897559	1.204893	-1.442139
C	3.838534	-1.277868	1.184059
C	-2.082359	-1.575715	0.139217
C	-0.687702	-1.015160	-1.665860
C	-1.187042	-2.537896	0.562721
C	0.242534	-1.958686	-1.283505
C	-0.019819	-2.721255	-0.156519
H	0.844782	2.880196	0.072241
H	0.112815	1.787976	-1.098692
H	-2.343471	3.422681	-0.774958
H	-3.290015	2.266123	0.155883
H	-0.967528	4.402067	0.962611
H	-2.143884	3.619233	2.022624
H	-0.419132	3.384179	2.295652
H	-3.197031	0.040404	-2.427583
H	-3.717683	0.281726	-0.769413
H	4.904148	-0.590729	-0.557581
H	2.746720	2.255979	-1.197361
H	3.840568	1.134569	-1.982190
H	2.106641	0.911534	-2.133572
H	4.520447	-1.994056	1.614377
H	-1.397531	-3.114669	1.452040
H	1.153409	-2.086021	-1.851631
H	0.700964	-3.457899	0.168909

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	1.725458
S1	C18	1.705757
F2	C19	1.336115
F3	C20	1.341794
O4	N6	1.357000
O4	C7	1.443651
O5	C9	1.397009
O5	C14	1.406736
N6	C10	1.274805
C7	C11	1.522851
C7	C9	1.529076
C7	C8	1.531863
C8	H25	1.090813
C8	H24	1.091845
C8	C10	1.498862
C9	H26	1.093836
C9	H27	1.099414
C10	C12	1.446777
C11	H28	1.090860
C11	H29	1.091083
C11	H30	1.090321
C12	C13	1.373986
C13	C17	1.498955
C13	C16	1.421797
C14	H32	1.093775
C14	C15	1.506523
C14	H31	1.092604
C15	C20	1.389218
C15	C19	1.386884
C16	C18	1.359593
C16	H33	1.081044
C17	H35	1.088975
C17	H34	1.089702
C17	H36	1.090729
C18	H37	1.078473
C19	C21	1.380848
C20	C22	1.379049
C21	H38	1.080676
C21	C23	1.383234
C22	H39	1.081053
C22	C23	1.385799
C23	H40	1.080776

Total SCF energy

	Value	Units
Total Energy	-1461.16710578	Eh
Nuclear Repulsion	2290.97232515	Eh
Electronic Energy	-3752.13943093	Eh
One Electron Energy	-6559.90024342	Eh
Two Electron Energy	2807.76081249	Eh
Potential Energy	-2917.37601691	Eh
Kinetic Energy	1456.20891113	Eh
Virial Ratio	2.00340486
Dispersion correction	-0.026944260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07497	-6.32775	0.74721
y	15.44011	-14.97341	0.46670
z	-2.80894	2.38608	-0.42287
μ [Debye]			2.48388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16710578	Eh
Final Single Point Energy	-1461.19405004
Nuclear Repulsion	2290.97232515	Eh
Dispersion correction	-0.026944260	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License