methiozolin_CONF75_gas

Title:	methiozolin_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375043
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_CONF75_gas
S	2.666275	-0.176837	-1.146748
F	-3.020716	-1.740740	1.310471
F	-1.347538	-0.655938	-2.920981
O	-0.171500	2.741650	1.531533
O	-2.439479	1.267308	-0.852589
N	0.900718	1.911483	1.684976
C	-0.745337	2.557604	0.221839
C	0.395898	1.933737	-0.576343
C	-1.886533	1.555640	0.405320
C	1.241724	1.425379	0.553776
C	-1.224573	3.895865	-0.297266
C	2.349946	0.511352	0.404554
C	3.246921	0.064398	1.347334
C	-3.152517	0.059054	-0.914786
C	-2.243636	-1.141905	-0.818240
C	4.183232	-0.839459	0.781464
C	3.251986	0.466843	2.785527
C	3.993458	-1.061865	-0.547960
C	-2.190036	-1.977266	0.288569
C	-1.341513	-1.434065	-1.834432
C	-1.311948	-3.039284	0.396422
C	-0.440518	-2.476464	-1.777088
C	-0.435182	-3.279795	-0.647244
H	0.954160	2.667929	-1.166957
H	0.056465	1.159862	-1.264890
H	-2.643584	1.974725	1.082199
H	-1.482313	0.655843	0.888083
H	-1.966628	4.333828	0.371349
H	-0.393928	4.595986	-0.387461
H	-1.683919	3.779952	-1.278064
H	-3.667313	0.058357	-1.876266
H	-3.924636	0.008489	-0.140090
H	4.974054	-1.304137	1.353417
H	2.329961	0.170638	3.285841
H	4.089604	0.008977	3.309912
H	3.324962	1.548251	2.898555
H	4.569767	-1.697358	-1.200935
H	-1.313579	-3.653393	1.285901
H	0.241588	-2.649291	-2.597330
H	0.265956	-4.099663	-0.578049

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	1.703889
S1	C12	1.726327
F2	C19	1.338005
F3	C20	1.336453
O4	N6	1.364688
O4	C7	1.441687
O5	C14	1.404339
O5	C9	1.404001
N6	C10	1.277574
C7	C9	1.529681
C7	C11	1.513301
C7	C8	1.526015
C8	C10	1.500339
C8	H24	1.095226
C8	H25	1.090043
C9	H27	1.098221
C9	H26	1.098601
C10	C12	1.444254
C11	H29	1.090081
C11	H30	1.089220
C11	H28	1.090643
C12	C13	1.375924
C13	C16	1.419100
C13	C17	1.493448
C14	H31	1.090623
C14	H32	1.094933
C14	C15	1.509201
C15	C20	1.389903
C15	C19	1.387706
C16	C18	1.361193
C16	H33	1.080951
C17	H34	1.090037
C17	H36	1.089745
C17	H35	1.089139
C18	H37	1.078128
C19	C21	1.382228
C20	C22	1.379013
C21	H38	1.080882
C21	C23	1.384125
C22	C23	1.386332
C22	H39	1.080710
C23	H40	1.081002

Total SCF energy

	Value	Units
Total Energy	-1461.17375275	Eh
Nuclear Repulsion	2186.59060409	Eh
Electronic Energy	-3647.76435684	Eh
One Electron Energy	-6350.51812910	Eh
Two Electron Energy	2702.75377226	Eh
Potential Energy	-2917.36170679	Eh
Kinetic Energy	1456.18795404	Eh
Virial Ratio	2.00342387
Dispersion correction	-0.022158356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.54058	-6.22832	0.31227
y	8.80462	-9.83851	-1.03389
z	6.60543	-7.18105	-0.57562
μ [Debye]			3.11075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17375275	Eh
Final Single Point Energy	-1461.19591111
Nuclear Repulsion	2186.59060409	Eh
Dispersion correction	-0.022158356	Eh

Report data

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