methiozolin_CONF69_octanol

Title:	methiozolin_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374944
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_CONF69_octanol
S	3.649992	0.934107	-1.082942
F	-1.823016	-1.271607	-2.924001
F	-4.357412	-1.304875	1.010284
O	0.007562	1.573305	2.097903
O	-2.058551	0.967596	-0.792834
N	1.332307	1.246919	2.083860
C	-0.482608	1.822885	0.755479
C	0.734628	1.562858	-0.138200
C	-1.601027	0.813246	0.528945
C	1.776438	1.239870	0.887414
C	-0.972871	3.256518	0.688438
C	3.154830	0.941875	0.573133
C	4.205754	0.648632	1.414268
C	-3.255578	0.283656	-1.079600
C	-3.117946	-1.213188	-0.976530
C	5.403585	0.421419	0.685686
C	4.128509	0.573558	2.903214
C	5.254119	0.541640	-0.661993
C	-2.383510	-1.939517	-1.906201
C	-3.661207	-1.952543	0.065163
C	-2.214528	-3.307375	-1.844815
C	-3.517851	-3.321532	0.184505
C	-2.790668	-3.993531	-0.785127
H	1.009681	2.436857	-0.733833
H	0.589262	0.731416	-0.832970
H	-2.410173	0.990498	1.251115
H	-1.215885	-0.200811	0.703909
H	-1.786431	3.429181	1.395955
H	-0.164352	3.952390	0.919602
H	-1.339048	3.495485	-0.310270
H	-3.529918	0.563499	-2.097551
H	-4.064185	0.631451	-0.429086
H	6.345444	0.178120	1.158228
H	3.447170	-0.212088	3.233107
H	5.110533	0.364755	3.325924
H	3.764990	1.505674	3.337451
H	6.006986	0.418649	-1.425927
H	-1.643934	-3.823679	-2.605465
H	-3.963695	-3.846932	1.018746
H	-2.668473	-5.065820	-0.713881

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	1.728534
S1	C18	1.704245
F2	C19	1.340214
F3	C20	1.340682
O4	N6	1.364432
O4	C7	1.450744
O5	C14	1.408149
O5	C9	1.407214
N6	C10	1.276239
C7	C11	1.516626
C7	C8	1.532299
C7	C9	1.523663
C8	C10	1.497188
C8	H24	1.092844
C8	H25	1.093221
C9	H27	1.098753
C9	H26	1.098938
C10	C12	1.444832
C11	H29	1.091502
C11	H30	1.090233
C11	H28	1.091912
C12	C13	1.377658
C13	C17	1.492837
C13	C16	1.420302
C14	C15	1.506688
C14	H32	1.094520
C14	H31	1.090779
C15	C19	1.389690
C15	C20	1.388129
C16	H33	1.081475
C16	C18	1.361261
C17	H34	1.091005
C17	H35	1.089336
C17	H36	1.090664
C18	H37	1.079597
C19	C21	1.379623
C20	C22	1.381638
C21	H38	1.082005
C21	C23	1.387691
C22	H39	1.082026
C22	C23	1.385844
C23	H40	1.081578

Solvation input


CPCM Dielectric	-0.02339503Eh
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	-1461.19442493	Eh
Nuclear Repulsion	2058.57004043	Eh
Electronic Energy	-3519.76446537	Eh
One Electron Energy	-6095.25300990	Eh
Two Electron Energy	2575.48854453	Eh
Potential Energy	-2917.32973847	Eh
Kinetic Energy	1456.13531354	Eh
Virial Ratio	2.00347434
Dispersion correction	-0.018895360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.99984	-8.94034	0.05950
y	7.55956	-8.54260	-0.98304
z	8.51088	-9.48488	-0.97400
μ [Debye]			3.52072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19442493	Eh
Final Single Point Energy	-1461.21332029
CPCM Dielectric	-0.02339503	Eh
Nuclear Repulsion	2058.57004043	Eh
Dispersion correction	-0.018895360	Eh

Report data

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