methiozolin_CONF18_octanol

Title:	methiozolin_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375012
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_CONF18_octanol
S	2.677257	0.785744	-1.365855
F	-1.608490	-0.375714	-2.720489
F	-2.287206	-1.768912	1.700359
O	-1.082747	1.153765	1.705631
O	-2.779361	1.282411	-0.836798
N	0.109073	0.501347	1.594347
C	-1.148821	2.256828	0.767451
C	0.006629	1.976806	-0.193737
C	-2.533828	2.268810	0.129730
C	0.740684	0.912562	0.564040
C	-0.942479	3.542486	1.551038
C	2.012943	0.352816	0.170122
C	2.816199	-0.550509	0.830019
C	-3.135249	-0.009524	-0.394359
C	-1.993968	-0.989649	-0.492312
C	3.964033	-0.881254	0.060598
C	2.547054	-1.124395	2.181856
C	4.020630	-0.240845	-1.139099
C	-1.256466	-1.121732	-1.663512
C	-1.605468	-1.821698	0.546370
C	-0.184012	-1.977962	-1.802604
C	-0.550818	-2.710402	0.460159
C	0.166489	-2.774634	-0.722762
H	0.622314	2.862189	-0.362537
H	-0.316526	1.613256	-1.172053
H	-2.649688	3.224651	-0.386660
H	-3.290189	2.244127	0.925287
H	-0.938011	4.403224	0.882125
H	-1.734610	3.691616	2.286844
H	0.011841	3.527971	2.079793
H	-3.952535	-0.352216	-1.035549
H	-3.531915	0.014428	0.623031
H	4.722008	-1.574772	0.398690
H	3.393880	-1.721140	2.518629
H	2.365559	-0.345647	2.923521
H	1.665253	-1.766372	2.180315
H	4.783999	-0.319894	-1.898525
H	0.358340	-2.022579	-2.737568
H	-0.293344	-3.331429	1.307775
H	1.003438	-3.454364	-0.807677

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	1.705859
S1	C12	1.728573
F2	C19	1.340770
F3	C20	1.341359
O4	C7	1.449585
O4	N6	1.363257
O5	C9	1.402657
O5	C14	1.411207
N6	C10	1.276543
C7	C11	1.519705
C7	C9	1.524820
C7	C8	1.528843
C8	C10	1.498559
C8	H24	1.091542
C8	H25	1.092566
C9	H26	1.092572
C9	H27	1.097999
C10	C12	1.444690
C11	H28	1.090108
C11	H29	1.091385
C11	H30	1.091109
C12	C13	1.377200
C13	C17	1.493066
C13	C16	1.420888
C14	C15	1.507568
C14	H31	1.093855
C14	H32	1.092245
C15	C19	1.390347
C15	C20	1.386398
C16	H33	1.081573
C16	C18	1.361102
C17	H35	1.090622
C17	H36	1.090738
C17	H34	1.089328
C18	H37	1.079680
C19	C21	1.379360
C20	C22	1.381852
C21	H38	1.081801
C21	C23	1.386938
C22	H39	1.081860
C22	C23	1.384903
C23	H40	1.081539

Solvation input


CPCM Dielectric	-0.02466152Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.19047218	Eh
Nuclear Repulsion	2274.39330257	Eh
Electronic Energy	-3735.58377476	Eh
One Electron Energy	-6527.78944723	Eh
Two Electron Energy	2792.20567247	Eh
Potential Energy	-2917.34313368	Eh
Kinetic Energy	1456.15266149	Eh
Virial Ratio	2.00345967
Dispersion correction	-0.026151689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.02148	-4.97270	1.04878
y	8.17983	-7.88608	0.29375
z	8.62638	-9.06674	-0.44036
μ [Debye]			2.98608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19047218	Eh
Final Single Point Energy	-1461.21662387
CPCM Dielectric	-0.02466152	Eh
Nuclear Repulsion	2274.39330257	Eh
Dispersion correction	-0.026151689	Eh

Report data

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