methiozolin_CONF85_gas

Title:	methiozolin_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375042
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_CONF85_gas
S	2.682949	-0.087231	-0.589574
F	-1.025424	-1.927729	1.196108
F	-2.374783	-0.279643	-2.968996
O	-0.676711	2.629987	1.638550
O	-2.352674	0.746741	0.610343
N	0.263835	1.694925	1.929881
C	-0.941328	2.661545	0.220538
C	0.215094	1.858997	-0.378431
C	-2.296567	1.998453	-0.015813
C	0.771398	1.225903	0.858580
C	-0.980016	4.107988	-0.235106
C	1.783798	0.195011	0.855855
C	2.158624	-0.665335	1.860749
C	-2.860665	-0.326512	-0.137671
C	-1.764553	-1.077920	-0.848074
C	3.176935	-1.554408	1.424997
C	1.584414	-0.676081	3.238761
C	3.555145	-1.361908	0.131331
C	-0.856594	-1.843354	-0.124044
C	-1.548450	-1.021972	-2.216673
C	0.197259	-2.519127	-0.701269
C	-0.511241	-1.683196	-2.847725
C	0.360073	-2.432207	-2.074518
H	0.962188	2.498233	-0.861030
H	-0.101372	1.122748	-1.118910
H	-2.460659	1.930088	-1.099623
H	-3.086960	2.644554	0.388411
H	-1.198526	4.168506	-1.302387
H	-1.746353	4.672383	0.296847
H	-0.021151	4.595270	-0.061517
H	-3.623136	-0.003391	-0.852510
H	-3.359015	-0.994190	0.567157
H	3.611457	-2.311872	2.062540
H	1.879493	-1.578833	3.772167
H	1.925342	0.184611	3.814511
H	0.497043	-0.623005	3.219299
H	4.310003	-1.895099	-0.424151
H	0.884729	-3.080501	-0.084124
H	-0.391781	-1.605736	-3.919318
H	1.184524	-2.948077	-2.546670

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	1.725514
S1	C18	1.704474
F2	C19	1.333576
F3	C20	1.341592
O4	C7	1.442836
O4	N6	1.357881
O5	C9	1.400715
O5	C14	1.403372
N6	C10	1.274868
C7	C9	1.527163
C7	C11	1.517005
C7	C8	1.529758
C8	C10	1.496823
C8	H24	1.095296
C8	H25	1.091111
C9	H27	1.097982
C9	H26	1.098291
C10	C12	1.444887
C11	H30	1.089495
C11	H28	1.091099
C11	H29	1.090316
C12	C13	1.374955
C13	C17	1.492900
C13	C16	1.420313
C14	C15	1.506900
C14	H32	1.091297
C14	H31	1.093967
C15	C19	1.390862
C15	C20	1.386685
C16	C18	1.361496
C16	H33	1.081213
C17	H35	1.090188
C17	H36	1.088840
C17	H34	1.089291
C18	H37	1.078269
C19	C21	1.378573
C20	C22	1.382478
C21	H38	1.081029
C21	C23	1.385596
C22	H39	1.081010
C22	C23	1.384938
C23	H40	1.081096

Total SCF energy

	Value	Units
Total Energy	-1461.16667434	Eh
Nuclear Repulsion	2271.83909185	Eh
Electronic Energy	-3733.00576619	Eh
One Electron Energy	-6521.32486881	Eh
Two Electron Energy	2788.31910262	Eh
Potential Energy	-2917.37534416	Eh
Kinetic Energy	1456.20866982	Eh
Virial Ratio	2.00340473
Dispersion correction	-0.025954941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.32183	-2.02140	0.30043
y	8.36102	-8.86954	-0.50853
z	3.42226	-4.83386	-1.41160
μ [Debye]			3.88942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16667434	Eh
Final Single Point Energy	-1461.19262928
Nuclear Repulsion	2271.83909185	Eh
Dispersion correction	-0.025954941	Eh

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