methiozolin_CONF241_gas

Title:	methiozolin_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375074
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_CONF241_gas
S	2.954267	1.085266	-0.960185
F	-0.480164	-0.462089	-2.341657
F	-3.720800	-2.500262	0.349599
O	-0.649437	2.082391	2.164087
O	-1.793111	0.664218	0.058849
N	0.467386	1.312739	2.080463
C	-0.935078	2.707808	0.896801
C	0.336186	2.469423	0.076346
C	-2.135147	1.997956	0.284996
C	1.036831	1.475176	0.951331
C	-1.245942	4.171847	1.146242
C	2.246278	0.777329	0.583181
C	2.971657	-0.149635	1.294879
C	-2.715096	-0.051628	-0.716839
C	-2.129626	-1.407308	-0.979256
C	4.104768	-0.590723	0.562932
C	2.625122	-0.646126	2.659616
C	4.224092	-0.012238	-0.663020
C	-0.990364	-1.551573	-1.761910
C	-2.626650	-2.572231	-0.415080
C	-0.371571	-2.764112	-1.983821
C	-2.048946	-3.812782	-0.609610
C	-0.912970	-3.896904	-1.396279
H	0.938403	3.375774	-0.039554
H	0.135741	2.077112	-0.922039
H	-2.403415	2.508505	-0.653907
H	-3.000498	2.083640	0.958860
H	-2.114745	4.289812	1.794756
H	-0.401510	4.666785	1.624809
H	-1.452205	4.689845	0.208941
H	-2.907724	0.463051	-1.668931
H	-3.681163	-0.140801	-0.208164
H	4.806149	-1.319331	0.944970
H	2.598250	0.165334	3.386855
H	1.635909	-1.103600	2.676551
H	3.352898	-1.383751	2.995834
H	4.991403	-0.178805	-1.401533
H	0.516631	-2.813885	-2.597779
H	-2.481559	-4.688127	-0.145770
H	-0.442999	-4.857583	-1.554755

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	1.704487
S1	C12	1.725703
F2	C19	1.335435
F3	C20	1.336816
O4	C7	1.441787
O4	N6	1.358915
O5	C9	1.395345
O5	C14	1.401493
N6	C10	1.274987
C7	C11	1.517322
C7	C9	1.522616
C7	C8	1.531694
C8	H24	1.094336
C8	H25	1.091265
C8	C10	1.498342
C9	H26	1.101892
C9	H27	1.100121
C10	C12	1.444052
C11	H28	1.090553
C11	H30	1.090596
C11	H29	1.089521
C12	C13	1.375482
C13	C17	1.493016
C13	C16	1.419241
C14	H31	1.099309
C14	C15	1.499835
C14	H32	1.095439
C15	C19	1.389704
C15	C20	1.386497
C16	C18	1.360824
C16	H33	1.081091
C17	H35	1.090005
C17	H36	1.089399
C17	H34	1.089984
C18	H37	1.077920
C19	C21	1.379275
C20	C22	1.382227
C21	H38	1.080891
C21	C23	1.386195
C22	H39	1.080986
C22	C23	1.384329
C23	H40	1.081153

Total SCF energy

	Value	Units
Total Energy	-1461.17167952	Eh
Nuclear Repulsion	2150.28394254	Eh
Electronic Energy	-3611.45562206	Eh
One Electron Energy	-6278.48765802	Eh
Two Electron Energy	2667.03203596	Eh
Potential Energy	-2917.36803467	Eh
Kinetic Energy	1456.19635515	Eh
Virial Ratio	2.00341666
Dispersion correction	-0.019784424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.87063	-3.85603	0.01460
y	10.00919	-10.08557	-0.07638
z	6.95456	-8.06396	-1.10940
μ [Debye]			2.82678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17167952	Eh
Final Single Point Energy	-1461.19146395
Nuclear Repulsion	2150.28394254	Eh
Dispersion correction	-0.019784424	Eh

Report data

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