methiozolin_CONF53_octanol

Title:	methiozolin_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374957
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_CONF53_octanol
S	3.688795	2.571390	-0.754759
F	-4.628209	0.280530	-1.226131
F	-1.675271	-3.346396	-1.194534
O	0.599364	0.066999	2.065493
O	-1.526146	0.305421	-0.837864
N	1.942103	0.243853	1.896423
C	-0.150150	0.770670	1.042194
C	0.916345	1.574299	0.293263
C	-0.772022	-0.317304	0.172962
C	2.165839	1.055337	0.936882
C	-1.193371	1.635968	1.721031
C	3.499732	1.441006	0.540196
C	4.719910	1.047202	1.044658
C	-2.030451	-0.585007	-1.806890
C	-3.103788	-1.491034	-1.260822
C	5.792033	1.678434	0.360039
C	4.927535	0.085422	2.167086
C	5.387624	2.522488	-0.628449
C	-4.375068	-1.010360	-0.972879
C	-2.890813	-2.829799	-0.964965
C	-5.386842	-1.790272	-0.452568
C	-3.863453	-3.658963	-0.439761
C	-5.116914	-3.125148	-0.187493
H	0.816047	2.652552	0.445809
H	0.902805	1.396895	-0.784165
H	-1.398334	-0.964264	0.801721
H	0.022561	-0.941483	-0.260399
H	-1.758862	2.206945	0.985472
H	-1.900063	1.032995	2.293699
H	-0.720517	2.346934	2.399224
H	-1.222501	-1.179435	-2.244840
H	-2.436815	0.031026	-2.609696
H	6.831195	1.503418	0.603228
H	5.990975	-0.058242	2.351299
H	4.471749	0.438662	3.092786
H	4.489153	-0.889671	1.952254
H	6.003593	3.115836	-1.287265
H	-6.361954	-1.364034	-0.257621
H	-3.641549	-4.696844	-0.229916
H	-5.893685	-3.755787	0.223095

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	1.704220
S1	C12	1.729283
F2	C19	1.339632
F3	C20	1.340566
O4	N6	1.364848
O4	C7	1.450540
O5	C9	1.406506
O5	C14	1.409325
N6	C10	1.276434
C7	C8	1.531055
C7	C9	1.525115
C7	C11	1.515873
C8	C10	1.498266
C8	H24	1.093599
C8	H25	1.092020
C9	H26	1.098254
C9	H27	1.099438
C10	C12	1.444081
C11	H30	1.090417
C11	H28	1.089423
C11	H29	1.091301
C12	C13	1.377824
C13	C17	1.492640
C13	C16	1.420072
C14	H32	1.090470
C14	H31	1.094499
C14	C15	1.507026
C15	C19	1.389285
C15	C20	1.387509
C16	H33	1.081494
C16	C18	1.361280
C17	H36	1.090476
C17	H34	1.088797
C17	H35	1.090614
C18	H37	1.079592
C19	C21	1.379374
C20	C22	1.381803
C21	C23	1.387451
C21	H38	1.081909
C22	C23	1.385555
C22	H39	1.081884
C23	H40	1.081509

Solvation input


CPCM Dielectric	-0.02381319Eh
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	-1461.19509765	Eh
Nuclear Repulsion	2030.88075946	Eh
Electronic Energy	-3492.07585711	Eh
One Electron Energy	-6039.85897577	Eh
Two Electron Energy	2547.78311866	Eh
Potential Energy	-2917.33839255	Eh
Kinetic Energy	1456.14329490	Eh
Virial Ratio	2.00346930
Dispersion correction	-0.018748816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.77339	-10.14189	-0.36851
y	3.65911	-3.78629	-0.12718
z	9.20786	-10.10390	-0.89604
μ [Debye]			2.48376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19509765	Eh
Final Single Point Energy	-1461.21384646
CPCM Dielectric	-0.02381319	Eh
Nuclear Repulsion	2030.88075946	Eh
Dispersion correction	-0.018748816	Eh

Report data

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