methiozolin_CONF66_gas

Title:	methiozolin_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375047
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_CONF66_gas
S	3.363802	0.503405	-1.103927
F	-1.587331	-0.836783	-2.763040
F	-4.349796	-1.644912	0.921556
O	-0.072919	1.726786	2.127065
O	-2.301041	1.131614	-0.632255
N	1.221022	1.315807	2.093569
C	-0.591598	1.916160	0.791858
C	0.549734	1.463003	-0.125024
C	-1.810014	1.010142	0.676053
C	1.612651	1.164847	0.888514
C	-0.939440	3.383411	0.615858
C	2.953939	0.744605	0.555358
C	4.024866	0.493179	1.381620
C	-3.380146	0.288957	-0.935396
C	-2.996243	-1.169357	-0.928210
C	5.170171	0.105657	0.638185
C	4.006120	0.611003	2.870172
C	4.962280	0.067003	-0.706256
C	-2.079279	-1.671561	-1.843943
C	-3.474925	-2.076362	0.005891
C	-1.657353	-2.985118	-1.851062
C	-3.088417	-3.402986	0.042166
C	-2.172149	-3.848347	-0.895600
H	0.859023	2.241566	-0.826387
H	0.299549	0.583115	-0.723870
H	-2.570089	1.299693	1.416309
H	-1.507169	-0.021526	0.904150
H	-1.339601	3.567108	-0.380199
H	-1.684106	3.700716	1.346255
H	-0.052760	4.004621	0.746985
H	-3.719404	0.577899	-1.931147
H	-4.218003	0.456874	-0.250468
H	6.118519	-0.134504	1.098075
H	3.282656	-0.071257	3.316212
H	4.988173	0.389333	3.285738
H	3.716122	1.612336	3.188341
H	5.668525	-0.194246	-1.477758
H	-0.941998	-3.321207	-2.588543
H	-3.493995	-4.065355	0.794116
H	-1.852500	-4.881049	-0.882079

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	1.704031
S1	C12	1.726091
F2	C19	1.335517
F3	C20	1.337905
O4	C7	1.444877
O4	N6	1.358053
O5	C14	1.402296
O5	C9	1.402688
N6	C10	1.276056
C7	C11	1.518155
C7	C8	1.532535
C7	C9	1.522766
C8	H24	1.092580
C8	C10	1.498649
C8	H25	1.093349
C9	H26	1.099788
C9	H27	1.099128
C10	C12	1.444524
C11	H30	1.090549
C11	H29	1.090270
C11	H28	1.089038
C12	C13	1.375794
C13	C17	1.493325
C13	C16	1.419363
C14	H32	1.095138
C14	H31	1.090919
C14	C15	1.508016
C15	C19	1.389820
C15	C20	1.387206
C16	H33	1.080990
C16	C18	1.360968
C17	H36	1.089953
C17	H35	1.089156
C17	H34	1.089876
C18	H37	1.078076
C19	C21	1.379675
C20	C22	1.382257
C21	H38	1.081003
C21	C23	1.386754
C22	H39	1.081043
C22	C23	1.384665
C23	H40	1.081125

Total SCF energy

	Value	Units
Total Energy	-1461.17379717	Eh
Nuclear Repulsion	2086.75798661	Eh
Electronic Energy	-3547.93178378	Eh
One Electron Energy	-6150.86409701	Eh
Two Electron Energy	2602.93231323	Eh
Potential Energy	-2917.36613292	Eh
Kinetic Energy	1456.19233575	Eh
Virial Ratio	2.00342088
Dispersion correction	-0.019410828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.09103	-9.09232	-0.00129
y	8.05637	-8.87998	-0.82362
z	8.19988	-8.93462	-0.73474
μ [Debye]			2.80541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17379717	Eh
Final Single Point Energy	-1461.193208
Nuclear Repulsion	2086.75798661	Eh
Dispersion correction	-0.019410828	Eh

Report data

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