methiozolin_CONF189_octanol

Title:	methiozolin_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375006
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_CONF189_octanol
S	2.640411	0.417831	-0.941801
F	-2.520567	-1.986665	1.091362
F	-0.631450	-0.261964	-2.823791
O	-0.778940	2.459962	1.860062
O	-2.359057	0.867475	0.280216
N	0.171216	1.481489	1.911700
C	-1.029793	2.858107	0.486205
C	0.137000	2.233088	-0.278829
C	-2.371130	2.259837	0.081886
C	0.683589	1.302228	0.756863
C	-1.070236	4.369875	0.416517
C	1.701973	0.307202	0.506554
C	2.079042	-0.774535	1.269386
C	-2.646680	0.034351	-0.822137
C	-1.636013	-1.077026	-0.869472
C	3.135519	-1.500050	0.653453
C	1.471277	-1.173913	2.573312
C	3.534736	-0.977401	-0.537707
C	-1.597345	-2.049913	0.121541
C	-0.656156	-1.180084	-1.844864
C	-0.666943	-3.067369	0.157573
C	0.297775	-2.179180	-1.865627
C	0.283863	-3.123339	-0.852101
H	0.888682	2.975310	-0.565915
H	-0.170998	1.721609	-1.190938
H	-2.574328	2.524046	-0.962306
H	-3.168586	2.707984	0.687168
H	-1.246836	4.695248	-0.609518
H	-1.867447	4.780580	1.038022
H	-0.123649	4.801256	0.743359
H	-2.635671	0.593061	-1.760369
H	-3.654465	-0.382985	-0.723335
H	3.574408	-2.388054	1.088090
H	1.725690	-2.205818	2.812990
H	1.830578	-0.547176	3.392068
H	0.385243	-1.083720	2.562263
H	4.311396	-1.340201	-1.194347
H	-0.683110	-3.797998	0.955423
H	1.036949	-2.211476	-2.654421
H	1.025844	-3.910232	-0.845281

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	1.729346
S1	C18	1.705808
F2	C19	1.340482
F3	C20	1.342331
O4	C7	1.452215
O4	N6	1.364871
O5	C9	1.406468
O5	C14	1.411384
N6	C10	1.276052
C7	C11	1.513914
C7	C9	1.523347
C7	C8	1.528833
C8	H24	1.094686
C8	C10	1.495967
C8	H25	1.090145
C9	H26	1.096099
C9	H27	1.096877
C10	C12	1.445627
C11	H30	1.090386
C11	H29	1.091097
C11	H28	1.090781
C12	C13	1.376317
C13	C16	1.421931
C13	C17	1.493018
C14	H32	1.095245
C14	C15	1.502946
C14	H31	1.092043
C15	C20	1.386409
C15	C19	1.389284
C16	H33	1.081704
C16	C18	1.360661
C17	H36	1.089829
C17	H34	1.089495
C17	H35	1.091906
C18	H37	1.079815
C19	C21	1.379189
C20	C22	1.381524
C21	H38	1.081963
C21	C23	1.388022
C22	H39	1.081488
C22	C23	1.385231
C23	H40	1.081565

Solvation input


CPCM Dielectric	-0.03025300Eh
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	-1461.19002504	Eh
Nuclear Repulsion	2274.51691124	Eh
Electronic Energy	-3735.70693628	Eh
One Electron Energy	-6527.91582765	Eh
Two Electron Energy	2792.20889137	Eh
Potential Energy	-2917.33793161	Eh
Kinetic Energy	1456.14790656	Eh
Virial Ratio	2.00346264
Dispersion correction	-0.026278571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.72650	-1.12148	0.60502
y	8.34942	-8.71527	-0.36586
z	4.27035	-6.38885	-2.11850
μ [Debye]			5.67678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19002504	Eh
Final Single Point Energy	-1461.21630361
CPCM Dielectric	-0.030253	Eh
Nuclear Repulsion	2274.51691124	Eh
Dispersion correction	-0.026278571	Eh

Report data

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