methiozolin_CONF240_octanol

Title:	methiozolin_CONF240_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374990
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_CONF240_octanol
S	2.851737	0.651637	-1.115861
F	-3.833153	-2.235751	0.551925
F	-0.421679	-0.606176	-2.206473
O	-0.493480	2.377928	1.986641
O	-1.762084	0.772471	0.091060
N	0.555624	1.503491	1.967203
C	-0.775008	2.865136	0.649007
C	0.472198	2.463039	-0.140046
C	-2.018771	2.151929	0.142211
C	1.102711	1.496719	0.813881
C	-1.008372	4.359542	0.720733
C	2.230294	0.650220	0.496927
C	2.928810	-0.221592	1.303288
C	-2.680480	0.048474	-0.693200
C	-2.160157	-1.351267	-0.827354
C	3.968427	-0.871768	0.586270
C	2.651118	-0.477939	2.747490
C	4.046042	-0.498229	-0.720656
C	-2.736788	-2.440162	-0.190975
C	-1.018441	-1.624570	-1.571725
C	-2.243898	-3.727304	-0.289694
C	-0.477611	-2.886828	-1.700265
C	-1.105937	-3.940014	-1.050936
H	1.141764	3.309150	-0.320873
H	0.238071	2.022407	-1.110275
H	-2.263981	2.547654	-0.853161
H	-2.873269	2.372351	0.797596
H	-1.199150	4.760974	-0.274846
H	-1.866618	4.602540	1.349099
H	-0.133358	4.869943	1.123739
H	-2.788067	0.503152	-1.686078
H	-3.678079	0.051679	-0.242704
H	4.634622	-1.594600	1.037350
H	3.375423	-1.181372	3.156152
H	2.698941	0.436671	3.339568
H	1.654934	-0.896547	2.897623
H	4.744130	-0.843295	-1.468757
H	-2.738967	-4.542316	0.221196
H	0.412348	-3.043162	-2.295132
H	-0.702132	-4.939346	-1.140316

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	1.728375
S1	C18	1.704331
F2	C19	1.340037
F3	C20	1.340208
O4	C7	1.451170
O4	N6	1.365883
O5	C9	1.404069
O5	C14	1.408079
N6	C10	1.276519
C7	C11	1.514217
C7	C9	1.520675
C7	C8	1.529644
C8	H24	1.094039
C8	H25	1.091016
C8	C10	1.497096
C9	H26	1.098859
C9	H27	1.099219
C10	C12	1.445152
C11	H29	1.091090
C11	H28	1.090285
C11	H30	1.090217
C12	C13	1.377751
C13	C16	1.420439
C13	C17	1.492832
C14	H31	1.097321
C14	C15	1.499336
C14	H32	1.094605
C15	C20	1.390071
C15	C19	1.386785
C16	H33	1.081561
C16	C18	1.361474
C17	H34	1.089238
C17	H36	1.090942
C17	H35	1.090575
C18	H37	1.079839
C19	C21	1.381818
C20	C22	1.379244
C21	H38	1.081826
C21	C23	1.385529
C22	H39	1.081820
C22	C23	1.387668
C23	H40	1.081532

Solvation input


CPCM Dielectric	-0.02858241Eh
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	-1461.19429254	Eh
Nuclear Repulsion	2159.08979042	Eh
Electronic Energy	-3620.28408296	Eh
One Electron Energy	-6297.48083967	Eh
Two Electron Energy	2677.19675671	Eh
Potential Energy	-2917.34295476	Eh
Kinetic Energy	1456.14866223	Eh
Virial Ratio	2.00346505
Dispersion correction	-0.020166638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.56856	-4.42879	0.13977
y	10.63503	-10.85785	-0.22282
z	5.79607	-7.64940	-1.85333
μ [Debye]			4.75801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19429254	Eh
Final Single Point Energy	-1461.21445917
CPCM Dielectric	-0.02858241	Eh
Nuclear Repulsion	2159.08979042	Eh
Dispersion correction	-0.020166638	Eh

Report data

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