methiozolin_CONF120_octanol

Title:	methiozolin_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375028
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_CONF120_octanol
S	3.596538	0.224857	-0.729036
F	-5.333660	-1.303991	-0.359655
F	-0.787729	-2.212893	-1.011764
O	0.224664	2.486320	1.970304
O	-1.963573	0.165481	0.284709
N	1.561564	2.209360	1.995850
C	-0.411227	1.877303	0.818556
C	0.755629	1.286973	0.022717
C	-1.330102	0.792319	1.371333
C	1.898353	1.553963	0.953399
C	-1.171946	2.953280	0.069513
C	3.258278	1.137160	0.700792
C	4.401447	1.358575	1.437038
C	-2.668118	-1.000229	0.644436
C	-3.041259	-1.733744	-0.609735
C	5.538228	0.774364	0.817633
C	4.471756	2.112446	2.723591
C	5.255423	0.131807	-0.348606
C	-4.343983	-1.864191	-1.068730
C	-2.063572	-2.316521	-1.407970
C	-4.678144	-2.548498	-2.222185
C	-2.336926	-3.004018	-2.571489
C	-3.660919	-3.117503	-2.970671
H	0.907003	1.786793	-0.937929
H	0.633163	0.221711	-0.184046
H	-2.063834	1.236556	2.057837
H	-0.736800	0.068786	1.948503
H	-0.498833	3.747783	-0.253895
H	-1.648523	2.542352	-0.819734
H	-1.950812	3.395539	0.692229
H	-3.556372	-0.757311	1.234965
H	-2.046508	-1.647465	1.275104
H	6.534179	0.834767	1.235027
H	3.854624	1.652813	3.496729
H	5.496939	2.147109	3.089248
H	4.119971	3.138846	2.611470
H	5.939264	-0.387561	-1.003277
H	-5.713344	-2.630089	-2.525910
H	-1.534113	-3.440938	-3.150389
H	-3.901300	-3.655959	-3.877316

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	1.704490
S1	C12	1.729487
F2	C19	1.340176
F3	C20	1.339960
O4	N6	1.365526
O4	C7	1.449753
O5	C14	1.408782
O5	C9	1.405334
N6	C10	1.276588
C7	C8	1.530817
C7	C9	1.525478
C7	C11	1.515746
C8	C10	1.497755
C8	H25	1.092031
C8	H24	1.093423
C9	H27	1.099378
C9	H26	1.098634
C10	C12	1.444621
C11	H29	1.089379
C11	H30	1.090871
C11	H28	1.090371
C12	C13	1.377649
C13	C16	1.420294
C13	C17	1.492811
C14	H32	1.096839
C14	H31	1.093951
C14	C15	1.500074
C15	C20	1.390209
C15	C19	1.387365
C16	H33	1.081566
C16	C18	1.361239
C17	H35	1.088993
C17	H36	1.090789
C17	H34	1.090806
C18	H37	1.079804
C19	C21	1.382172
C20	C22	1.378822
C21	C23	1.385188
C21	H38	1.081917
C22	C23	1.387509
C22	H39	1.081912
C23	H40	1.081537

Solvation input


CPCM Dielectric	-0.02360380Eh
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	-1461.19467387	Eh
Nuclear Repulsion	2037.84339246	Eh
Electronic Energy	-3499.03806634	Eh
One Electron Energy	-6053.84178146	Eh
Two Electron Energy	2554.80371512	Eh
Potential Energy	-2917.33374060	Eh
Kinetic Energy	1456.13906673	Eh
Virial Ratio	2.00347193
Dispersion correction	-0.018252302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.34026	-9.32023	0.02004
y	10.93015	-12.30074	-1.37059
z	5.92953	-7.17803	-1.24850
μ [Debye]			4.71273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19467387	Eh
Final Single Point Energy	-1461.21292617
CPCM Dielectric	-0.0236038	Eh
Nuclear Repulsion	2037.84339246	Eh
Dispersion correction	-0.018252302	Eh

Report data

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