methiozolin_CONF48_octanol

Title:	methiozolin_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374962
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_CONF48_octanol
S	3.367515	0.786269	-0.870884
F	-1.279510	-0.681204	-2.887688
F	-4.115094	-1.848390	0.650806
O	-0.278272	1.912141	2.169842
O	-2.243910	1.153437	-0.754545
N	0.976780	1.372953	2.203044
C	-0.722247	2.098279	0.802776
C	0.535508	1.834957	-0.028812
C	-1.790723	1.034324	0.571308
C	1.461149	1.306593	1.023633
C	-1.262441	3.506951	0.660681
C	2.785689	0.794793	0.756982
C	3.725318	0.290272	1.629452
C	-3.242320	0.226962	-1.110225
C	-2.736663	-1.192877	-1.129526
C	4.910454	-0.094528	0.948248
C	3.552447	0.152133	3.105526
C	4.861132	0.116597	-0.395808
C	-1.747778	-1.591139	-2.021393
C	-3.175373	-2.171578	-0.249285
C	-1.227613	-2.867803	-2.064206
C	-2.695656	-3.467266	-0.248845
C	-1.714511	-3.806843	-1.165924
H	0.939618	2.744761	-0.482013
H	0.369596	1.118572	-0.835882
H	-2.616152	1.176282	1.282811
H	-1.358215	0.041919	0.761329
H	-0.496333	4.240434	0.914832
H	-1.575067	3.698525	-0.365173
H	-2.123882	3.670630	1.309939
H	-3.584572	0.513060	-2.106055
H	-4.106719	0.312356	-0.444595
H	5.770393	-0.515582	1.451051
H	4.437576	-0.298577	3.552274
H	3.389222	1.117890	3.585763
H	2.693570	-0.471665	3.356347
H	5.626466	-0.090766	-1.128464
H	-0.459456	-3.122088	-2.782259
H	-3.080233	-4.190633	0.457959
H	-1.322129	-4.814570	-1.181021

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	1.728740
S1	C18	1.704421
F2	C19	1.340792
F3	C20	1.340780
O4	C7	1.449355
O4	N6	1.366375
O5	C14	1.407724
O5	C9	1.406219
N6	C10	1.276725
C7	C8	1.530629
C7	C9	1.525522
C7	C11	1.515374
C8	H24	1.093819
C8	H25	1.091832
C8	C10	1.497872
C9	H27	1.099108
C9	H26	1.098964
C10	C12	1.444800
C11	H29	1.089409
C11	H30	1.091058
C11	H28	1.090647
C12	C13	1.377914
C13	C17	1.492569
C13	C16	1.420091
C14	H31	1.091176
C14	H32	1.094322
C14	C15	1.507317
C15	C20	1.387496
C15	C19	1.389940
C16	H33	1.081477
C16	C18	1.361430
C17	H36	1.090736
C17	H34	1.089117
C17	H35	1.090851
C18	H37	1.079593
C19	C21	1.379230
C20	C22	1.381642
C21	C23	1.387723
C21	H38	1.081816
C22	H39	1.082003
C22	C23	1.385277
C23	H40	1.081529

Solvation input


CPCM Dielectric	-0.02352307Eh
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	-1461.19495834	Eh
Nuclear Repulsion	2095.18856636	Eh
Electronic Energy	-3556.38352469	Eh
One Electron Energy	-6168.45579313	Eh
Two Electron Energy	2612.07226844	Eh
Potential Energy	-2917.33228084	Eh
Kinetic Energy	1456.13732250	Eh
Virial Ratio	2.00347332
Dispersion correction	-0.019398984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.23691	-6.86539	0.37152
y	6.99518	-8.14205	-1.14687
z	8.87645	-9.94526	-1.06881
μ [Debye]			4.09514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19495834	Eh
Final Single Point Energy	-1461.21435732
CPCM Dielectric	-0.02352307	Eh
Nuclear Repulsion	2095.18856636	Eh
Dispersion correction	-0.019398984	Eh

Report data

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