methiozolin_CONF251_octanol

Title:	methiozolin_CONF251_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374981
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_CONF251_octanol
S	3.414512	0.181094	2.087754
F	-4.322388	-1.663628	0.475951
F	-0.747109	-0.997754	-2.469643
O	-0.336368	2.327903	1.798513
O	-2.162417	1.140544	-1.076986
N	0.841310	1.640066	1.927036
C	-0.750140	2.339928	0.412322
C	0.526291	1.968284	-0.342372
C	-1.811966	1.248097	0.281427
C	1.345667	1.410039	0.777047
C	-1.288039	3.714579	0.077559
C	2.602083	0.705747	0.651948
C	3.305714	0.364212	-0.480487
C	-3.080652	0.114848	-1.372248
C	-2.560832	-1.254087	-1.013340
C	4.507934	-0.325583	-0.155299
C	2.912155	0.636490	-1.899196
C	4.693457	-0.493092	1.180707
C	-3.174137	-2.076209	-0.079098
C	-1.378265	-1.745256	-1.553156
C	-2.664417	-3.299057	0.313812
C	-0.818259	-2.953771	-1.196104
C	-1.474469	-3.728626	-0.250678
H	1.025359	2.836669	-0.783029
H	0.350629	1.256343	-1.145799
H	-2.686484	1.502445	0.896725
H	-1.405196	0.302756	0.665773
H	-1.588044	3.762702	-0.969024
H	-2.160087	3.961090	0.685653
H	-0.528080	4.479871	0.239667
H	-3.270203	0.176836	-2.445291
H	-4.037283	0.295075	-0.872423
H	5.204497	-0.679289	-0.903099
H	3.720211	0.354127	-2.572872
H	2.032218	0.063122	-2.194770
H	2.693976	1.688873	-2.077951
H	5.521027	-0.979149	1.675807
H	-3.185271	-3.896460	1.050082
H	0.109319	-3.281226	-1.646418
H	-1.052677	-4.678816	0.047494

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	1.706740
S1	C12	1.731139
F2	C19	1.340441
F3	C20	1.340547
O4	N6	1.369877
O4	C7	1.446678
O5	C9	1.407007
O5	C14	1.407973
N6	C10	1.276622
C7	C9	1.528628
C7	C11	1.513627
C7	C8	1.528711
C8	H24	1.094230
C8	H25	1.087756
C8	C10	1.495364
C9	H27	1.098569
C9	H26	1.099121
C10	C12	1.445773
C11	H28	1.089796
C11	H29	1.091336
C11	H30	1.090637
C12	C13	1.376282
C13	C17	1.497251
C13	C16	1.423691
C14	H31	1.091418
C14	C15	1.507651
C14	H32	1.094280
C15	C19	1.387384
C15	C20	1.389645
C16	C18	1.359187
C16	H33	1.081440
C17	H36	1.089525
C17	H34	1.089276
C17	H35	1.091056
C18	H37	1.079929
C19	C21	1.381865
C20	C22	1.378986
C21	H38	1.081791
C21	C23	1.385336
C22	C23	1.387387
C22	H39	1.081855
C23	H40	1.081516

Solvation input


CPCM Dielectric	-0.02576226Eh
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	-1461.19304777	Eh
Nuclear Repulsion	2130.04406068	Eh
Electronic Energy	-3591.23710845	Eh
One Electron Energy	-6237.97202955	Eh
Two Electron Energy	2646.73492110	Eh
Potential Energy	-2917.33449748	Eh
Kinetic Energy	1456.14144971	Eh
Virial Ratio	2.00346917
Dispersion correction	-0.020660383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.41302	-5.08667	0.32635
y	9.22570	-10.43154	-1.20584
z	-7.95773	6.09353	-1.86420
μ [Debye]			5.70394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19304777	Eh
Final Single Point Energy	-1461.21370816
CPCM Dielectric	-0.02576226	Eh
Nuclear Repulsion	2130.04406068	Eh
Dispersion correction	-0.020660383	Eh

Report data

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