methiozolin_CONF12_octanol

Title:	methiozolin_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375029
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_CONF12_octanol
S	3.211620	1.259618	-0.659279
F	-0.178298	-0.888153	-2.285847
F	-3.710096	-1.197254	0.766408
O	-1.199797	0.995736	1.350174
O	-1.981156	1.335895	-1.553855
N	-0.018380	0.321698	1.380502
C	-1.086926	2.212140	0.567164
C	0.322629	2.133761	-0.024689
C	-2.191282	2.221520	-0.482682
C	0.844258	0.895914	0.636915
C	-1.262739	3.391136	1.509227
C	2.186217	0.385262	0.430663
C	2.834654	-0.712979	0.950269
C	-2.687270	0.117684	-1.546032
C	-1.994078	-1.003486	-0.817674
C	4.158038	-0.825983	0.439211
C	2.297379	-1.688471	1.946422
C	4.494512	0.160347	-0.433775
C	-0.762876	-1.488101	-1.238093
C	-2.535549	-1.637095	0.290001
C	-0.116309	-2.553975	-0.646702
C	-1.934094	-2.704079	0.928488
C	-0.719285	-3.162770	0.443952
H	0.922542	3.011660	0.227792
H	0.331237	2.035926	-1.113068
H	-2.234707	3.229613	-0.906857
H	-3.157291	2.041283	0.006086
H	-1.146113	4.332265	0.969599
H	-2.251330	3.390006	1.972724
H	-0.515070	3.368373	2.303665
H	-2.810680	-0.168641	-2.592975
H	-3.695498	0.256244	-1.147392
H	4.832129	-1.624159	0.720318
H	2.523541	-2.711092	1.641049
H	2.770910	-1.537833	2.919646
H	1.224996	-1.601336	2.085514
H	5.431001	0.295946	-0.954079
H	0.836050	-2.897444	-1.027988
H	-2.406902	-3.164203	1.786166
H	-0.234120	-4.001243	0.925427

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	1.704424
S1	C12	1.733183
F2	C19	1.341439
F3	C20	1.341635
O4	C7	1.451028
O4	N6	1.360512
O5	C9	1.405666
O5	C14	1.408082
N6	C10	1.275457
C7	C11	1.519350
C7	C9	1.523767
C7	C8	1.530777
C8	H24	1.092863
C8	C10	1.497358
C8	H25	1.092801
C9	H26	1.094560
C9	H27	1.097521
C10	C12	1.450572
C11	H28	1.091111
C11	H29	1.091853
C11	H30	1.091173
C12	C13	1.377169
C13	C17	1.494179
C13	C16	1.423129
C14	C15	1.506002
C14	H32	1.092994
C14	H31	1.092383
C15	C20	1.386216
C15	C19	1.388331
C16	H33	1.081899
C16	C18	1.359473
C17	H34	1.090943
C17	H36	1.084871
C17	H35	1.092744
C18	H37	1.079868
C19	C21	1.379811
C20	C22	1.381256
C21	H38	1.081821
C21	C23	1.386989
C22	C23	1.385977
C22	H39	1.082069
C23	H40	1.081776

Solvation input


CPCM Dielectric	-0.02430738Eh
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	-1461.18969019	Eh
Nuclear Repulsion	2250.97205975	Eh
Electronic Energy	-3712.16174994	Eh
One Electron Energy	-6481.32450802	Eh
Two Electron Energy	2769.16275808	Eh
Potential Energy	-2917.33918162	Eh
Kinetic Energy	1456.14949143	Eh
Virial Ratio	2.00346132
Dispersion correction	-0.025047043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.83409	-3.11711	0.71698
y	6.10371	-5.82990	0.27381
z	8.37027	-8.38162	-0.01134
μ [Debye]			1.95101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18969019	Eh
Final Single Point Energy	-1461.21473724
CPCM Dielectric	-0.02430738	Eh
Nuclear Repulsion	2250.97205975	Eh
Dispersion correction	-0.025047043	Eh

Report data

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