methiozolin_CONF84_octanol

Title:	methiozolin_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374938
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_CONF84_octanol
S	3.835377	1.980974	-1.119179
F	-1.817468	-2.495749	-2.439983
F	-3.374053	-1.186539	1.776422
O	-0.039922	1.110105	1.716264
O	-0.872918	-0.080984	-0.736608
N	1.279279	0.778313	1.623914
C	-0.456961	1.920328	0.585876
C	0.849924	2.185893	-0.168154
C	-1.448620	1.102381	-0.233323
C	1.809528	1.341478	0.608604
C	-1.110991	3.178848	1.119840
C	3.206789	1.178428	0.276867
C	4.185232	0.455618	0.923492
C	-1.145967	-1.264187	-0.013548
C	-2.517971	-1.812149	-0.315894
C	5.437865	0.573100	0.264037
C	3.988057	-0.357307	2.159887
C	5.399559	1.361435	-0.845005
C	-2.807525	-2.398992	-1.542104
C	-3.580396	-1.744472	0.574760
C	-4.048507	-2.898758	-1.877982
C	-4.845794	-2.223269	0.293658
C	-5.070015	-2.803493	-0.944024
H	1.140441	3.239611	-0.135986
H	0.803877	1.895526	-1.220106
H	-1.772455	1.707767	-1.085636
H	-2.343707	0.903823	0.367035
H	-0.410494	3.750008	1.730441
H	-1.436403	3.819566	0.299270
H	-1.985946	2.947304	1.729695
H	-1.029585	-1.124037	1.061530
H	-0.386866	-1.987451	-0.314515
H	6.336517	0.081699	0.611321
H	3.627919	0.250172	2.991239
H	3.253763	-1.150116	2.010429
H	4.925293	-0.821565	2.464140
H	6.211228	1.607193	-1.513134
H	-4.212515	-3.352605	-2.846297
H	-5.634923	-2.143849	1.029514
H	-6.052664	-3.185520	-1.185258

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	1.704601
S1	C12	1.728626
F2	C19	1.340060
F3	C20	1.340842
O4	C7	1.451950
O4	N6	1.363417
O5	C14	1.413273
O5	C9	1.408929
N6	C10	1.276391
C7	C8	1.532003
C7	C11	1.515502
C7	C9	1.524307
C8	C10	1.495737
C8	H24	1.093507
C8	H25	1.092262
C9	H27	1.095918
C9	H26	1.094440
C10	C12	1.445328
C11	H30	1.091367
C11	H29	1.090756
C11	H28	1.090758
C12	C13	1.377653
C13	C16	1.420483
C13	C17	1.492782
C14	H31	1.090403
C14	C15	1.508002
C14	H32	1.090837
C15	C20	1.388017
C15	C19	1.389898
C16	H33	1.081507
C16	C18	1.361218
C17	H36	1.089273
C17	H34	1.090814
C17	H35	1.090904
C18	H37	1.079630
C19	C21	1.379354
C20	C22	1.381846
C21	C23	1.387383
C21	H38	1.081901
C22	C23	1.385205
C22	H39	1.081904
C23	H40	1.081544

Solvation input


CPCM Dielectric	-0.02473400Eh
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	-1461.19368468	Eh
Nuclear Repulsion	2072.41866248	Eh
Electronic Energy	-3533.61234716	Eh
One Electron Energy	-6123.64902702	Eh
Two Electron Energy	2590.03667986	Eh
Potential Energy	-2917.33433620	Eh
Kinetic Energy	1456.14065152	Eh
Virial Ratio	2.00347015
Dispersion correction	-0.019335300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.54533	-6.16979	-0.62446
y	9.37484	-8.84826	0.52657
z	6.02679	-6.81057	-0.78378
μ [Debye]			2.87746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19368468	Eh
Final Single Point Energy	-1461.21301998
CPCM Dielectric	-0.024734	Eh
Nuclear Repulsion	2072.41866248	Eh
Dispersion correction	-0.019335300	Eh

Report data

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