methiozolin_CONF138_gas

Title:	methiozolin_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375103
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_CONF138_gas
S	2.732278	-0.323433	-0.550311
F	-0.451203	-2.000772	0.837532
F	-3.521385	-0.474850	-2.346080
O	-0.450695	2.757198	1.476006
O	-2.061306	0.606802	0.895688
N	0.566880	1.931595	1.831859
C	-0.848831	2.516822	0.110836
C	0.278110	1.644512	-0.448110
C	-2.181372	1.777246	0.134570
C	0.991115	1.284207	0.818445
C	-0.994364	3.853251	-0.592842
C	2.067624	0.325854	0.904626
C	2.689271	-0.189443	2.017207
C	-2.767434	-0.510622	0.423702
C	-2.024868	-1.201882	-0.692364
C	3.707011	-1.112378	1.659757
C	2.345732	0.160223	3.427549
C	3.843978	-1.283530	0.316982
C	-0.848306	-1.896547	-0.429710
C	-2.396690	-1.130682	-2.026762
C	-0.075565	-2.478270	-1.413827
C	-1.660676	-1.695862	-3.051492
C	-0.493179	-2.368757	-2.731156
H	0.939511	2.196832	-1.123709
H	-0.083271	0.771935	-0.995627
H	-2.473089	1.572324	-0.904000
H	-2.956014	2.428135	0.562494
H	-1.289519	3.710180	-1.633305
H	-1.748178	4.477474	-0.112142
H	-0.050898	4.398066	-0.583404
H	-3.780401	-0.248910	0.102375
H	-2.872413	-1.188058	1.271731
H	4.314531	-1.631450	2.387846
H	2.580940	1.201151	3.649670
H	1.279397	0.040966	3.617851
H	2.895381	-0.470679	4.124928
H	4.543199	-1.919537	-0.201602
H	0.835944	-2.994251	-1.147859
H	-1.998458	-1.606620	-4.074494
H	0.099908	-2.813748	-3.518061

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	1.705831
S1	C12	1.726320
F2	C19	1.332087
F3	C20	1.340529
O4	C7	1.442214
O4	N6	1.357833
O5	C9	1.401305
O5	C14	1.403575
N6	C10	1.275184
C7	C9	1.524205
C7	C11	1.517361
C7	C8	1.530798
C8	H25	1.091678
C8	H24	1.094962
C8	C10	1.497450
C9	H27	1.098565
C9	H26	1.098053
C10	C12	1.443863
C11	H28	1.090940
C11	H29	1.090396
C11	H30	1.089514
C12	C13	1.374705
C13	C17	1.493101
C13	C16	1.419639
C14	H31	1.094462
C14	C15	1.508260
C14	H32	1.090456
C15	C19	1.391346
C15	C20	1.387061
C16	C18	1.360551
C16	H33	1.081032
C17	H34	1.090042
C17	H35	1.089728
C17	H36	1.089261
C18	H37	1.078121
C19	C21	1.379861
C20	C22	1.382468
C21	H38	1.080659
C21	C23	1.386272
C22	H39	1.081015
C22	C23	1.385082
C23	H40	1.081198

Total SCF energy

	Value	Units
Total Energy	-1461.16876086	Eh
Nuclear Repulsion	2225.54248800	Eh
Electronic Energy	-3686.71124886	Eh
One Electron Energy	-6428.71353181	Eh
Two Electron Energy	2742.00228295	Eh
Potential Energy	-2917.36871098	Eh
Kinetic Energy	1456.19995012	Eh
Virial Ratio	2.00341218
Dispersion correction	-0.023544886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.80162	-3.75471	0.04690
y	9.63998	-10.32540	-0.68542
z	2.79995	-4.26590	-1.46595
μ [Debye]			4.11505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16876086	Eh
Final Single Point Energy	-1461.19230575
Nuclear Repulsion	2225.542488	Eh
Dispersion correction	-0.023544886	Eh

Report data

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