methiozolin_CONF125_gas

Title:	methiozolin_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375104
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_CONF125_gas
S	2.861615	-0.151172	-0.589497
F	-0.403178	-1.848004	0.948691
F	-3.493261	-0.609663	-2.334552
O	-0.440915	2.783510	1.453034
O	-2.069331	0.670154	0.894645
N	0.571651	1.948096	1.800619
C	-0.839590	2.559298	0.085292
C	0.285868	1.691080	-0.483178
C	-2.175428	1.823078	0.105152
C	0.993997	1.311096	0.780286
C	-0.980512	3.903046	-0.605060
C	2.061199	0.340607	0.859482
C	2.572515	-0.300907	1.961422
C	-2.760207	-0.462531	0.436483
C	-1.980516	-1.179021	-0.636868
C	3.619976	-1.190041	1.602340
C	2.088128	-0.113053	3.361319
C	3.884909	-1.213530	0.267958
C	-0.778366	-1.807641	-0.328614
C	-2.338208	-1.186905	-1.976221
C	0.040429	-2.385567	-1.276572
C	-1.558571	-1.755788	-2.966433
C	-0.361604	-2.350063	-2.603008
H	0.949129	2.251133	-1.150968
H	-0.075303	0.826276	-1.042668
H	-2.454191	1.595585	-0.932659
H	-2.953683	2.484940	0.508682
H	-1.280455	3.771405	-1.645773
H	-1.728421	4.527482	-0.115633
H	-0.033547	4.442004	-0.594531
H	-3.763938	-0.213246	0.078246
H	-2.887866	-1.115187	1.300987
H	4.153573	-1.794239	2.322540
H	1.001559	-0.175423	3.415471
H	2.511573	-0.870442	4.019989
H	2.359947	0.868105	3.749763
H	4.630888	-1.795486	-0.249052
H	0.972151	-2.843645	-0.976597
H	-1.885462	-1.728818	-3.996332
H	0.266259	-2.793962	-3.363041

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	1.726862
S1	C18	1.706155
F2	C19	1.331880
F3	C20	1.340059
O4	C7	1.442197
O4	N6	1.357948
O5	C9	1.401353
O5	C14	1.403637
N6	C10	1.274843
C7	C9	1.525411
C7	C11	1.517268
C7	C8	1.530887
C8	H25	1.091494
C8	C10	1.497390
C8	H24	1.095225
C9	H27	1.098444
C9	H26	1.098414
C10	C12	1.444659
C11	H28	1.091045
C11	H29	1.090333
C11	H30	1.089646
C12	C13	1.373774
C13	C16	1.420096
C13	C17	1.493195
C14	H31	1.094510
C14	C15	1.507766
C14	H32	1.090699
C15	C19	1.391168
C15	C20	1.386316
C16	C18	1.360631
C16	H33	1.080957
C17	H34	1.089704
C17	H36	1.089700
C17	H35	1.089399
C18	H37	1.078173
C19	C21	1.379510
C20	C22	1.382744
C21	H38	1.080706
C21	C23	1.386479
C22	H39	1.080869
C22	C23	1.384908
C23	H40	1.081161

Total SCF energy

	Value	Units
Total Energy	-1461.16808859	Eh
Nuclear Repulsion	2235.46302130	Eh
Electronic Energy	-3696.63110989	Eh
One Electron Energy	-6448.54950642	Eh
Two Electron Energy	2751.91839653	Eh
Potential Energy	-2917.36952053	Eh
Kinetic Energy	1456.20143193	Eh
Virial Ratio	2.00341069
Dispersion correction	-0.024145658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.01097	-2.98078	0.03019
y	8.87391	-9.57811	-0.70420
z	2.51335	-3.96418	-1.45084
μ [Debye]			4.09990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16808859	Eh
Final Single Point Energy	-1461.19223425
Nuclear Repulsion	2235.4630213	Eh
Dispersion correction	-0.024145658	Eh

Report data

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