methiozolin_CONF91_gas

Title:	methiozolin_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375041
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_CONF91_gas
S	2.720265	-0.091174	-0.515614
F	-1.032050	-1.942125	1.143160
F	-2.356242	-0.247608	-3.011378
O	-0.691541	2.610825	1.654469
O	-2.351611	0.738563	0.581414
N	0.242446	1.673492	1.957918
C	-0.928697	2.651933	0.231903
C	0.236474	1.849042	-0.350258
C	-2.281333	1.994899	-0.034166
C	0.769720	1.209733	0.893870
C	-0.954116	4.101508	-0.214837
C	1.781480	0.178111	0.907001
C	2.127069	-0.692626	1.913261
C	-2.857449	-0.324717	-0.182362
C	-1.757074	-1.067336	-0.895334
C	3.156366	-1.578719	1.497466
C	1.511866	-0.717639	3.273337
C	3.571904	-1.373087	0.217417
C	-0.851611	-1.838315	-0.174003
C	-1.531166	-0.993708	-2.261487
C	0.211605	-2.499623	-0.750729
C	-0.485763	-1.642211	-2.892454
C	0.384643	-2.394726	-2.121559
H	0.992698	2.488317	-0.818322
H	-0.069011	1.115702	-1.098254
H	-2.425939	1.935234	-1.121312
H	-3.077184	2.640256	0.360618
H	-1.152395	4.170266	-1.285550
H	-1.728457	4.664676	0.306757
H	0.002852	4.584351	-0.019603
H	-3.615485	0.008251	-0.897490
H	-3.360511	-1.000095	0.511769
H	3.572238	-2.342812	2.139461
H	0.425319	-0.668921	3.220652
H	1.794008	-1.624276	3.807250
H	1.830854	0.139319	3.866799
H	4.342176	-1.901043	-0.321621
H	0.897356	-3.064576	-0.134748
H	-0.359227	-1.552155	-3.962283
H	1.215750	-2.899888	-2.593601

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	1.725591
S1	C18	1.704677
F2	C19	1.333512
F3	C20	1.341548
O4	C7	1.442784
O4	N6	1.357574
O5	C9	1.400806
O5	C14	1.403492
N6	C10	1.274868
C7	C9	1.527125
C7	C11	1.517066
C7	C8	1.530088
C8	H24	1.095277
C8	C10	1.496971
C8	H25	1.091149
C9	H27	1.098052
C9	H26	1.098343
C10	C12	1.445017
C11	H30	1.089514
C11	H28	1.091086
C11	H29	1.090331
C12	C13	1.374836
C13	C17	1.492952
C13	C16	1.420387
C14	C15	1.506863
C14	H32	1.091341
C14	H31	1.094027
C15	C19	1.390895
C15	C20	1.386661
C16	C18	1.361426
C16	H33	1.081178
C17	H36	1.090104
C17	H34	1.088914
C17	H35	1.089338
C18	H37	1.078248
C19	C21	1.378539
C20	C22	1.382586
C21	H38	1.081138
C21	C23	1.385684
C22	H39	1.081044
C22	C23	1.384978
C23	H40	1.081088

Total SCF energy

	Value	Units
Total Energy	-1461.16686634	Eh
Nuclear Repulsion	2269.98383320	Eh
Electronic Energy	-3731.15069954	Eh
One Electron Energy	-6517.60941693	Eh
Two Electron Energy	2786.45871739	Eh
Potential Energy	-2917.37304001	Eh
Kinetic Energy	1456.20617367	Eh
Virial Ratio	2.00340659
Dispersion correction	-0.025887932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.25846	-1.94004	0.31842
y	8.30365	-8.80001	-0.49636
z	3.55281	-4.96661	-1.41380
μ [Debye]			3.89367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16686634	Eh
Final Single Point Energy	-1461.19275427
Nuclear Repulsion	2269.9838332	Eh
Dispersion correction	-0.025887932	Eh

Report data

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