methiozolin_CONF55_octanol

Title:	methiozolin_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374956
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_CONF55_octanol
S	3.417082	0.712335	-0.994382
F	-4.662280	-1.637860	0.370933
F	-1.037081	-0.912582	-2.511698
O	-0.160938	1.821636	2.126621
O	-2.151151	1.128834	-0.797797
N	1.115606	1.335964	2.138367
C	-0.623990	2.033055	0.768850
C	0.611355	1.747390	-0.090068
C	-1.730029	1.007577	0.538678
C	1.578631	1.277663	0.950431
C	-1.120838	3.460157	0.652201
C	2.916312	0.814473	0.657146
C	3.919592	0.415307	1.512553
C	-3.208358	0.278051	-1.166693
C	-2.863606	-1.187531	-1.069017
C	5.086660	0.032281	0.798380
C	3.827253	0.381022	3.002429
C	4.961255	0.143731	-0.552586
C	-3.589392	-2.085132	-0.297439
C	-1.772152	-1.727151	-1.741025
C	-3.275250	-3.426266	-0.187002
C	-1.404742	-3.054215	-1.659414
C	-2.170612	-3.903076	-0.873096
H	0.984653	2.639192	-0.601058
H	0.433468	0.989869	-0.856193
H	-2.562002	1.190002	1.233664
H	-1.340347	0.001833	0.748972
H	-1.455046	3.672343	-0.363466
H	-1.958693	3.646058	1.326876
H	-0.323933	4.166204	0.891752
H	-3.453853	0.532223	-2.199788
H	-4.100483	0.490707	-0.569498
H	5.989591	-0.313063	1.283250
H	3.583126	1.360875	3.415504
H	3.051632	-0.305474	3.344929
H	4.774264	0.060523	3.435623
H	5.698291	-0.083290	-1.308183
H	-3.882410	-4.078925	0.426414
H	-0.541059	-3.416019	-2.201395
H	-1.903507	-4.948262	-0.796657

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	C12	1.728799
S1	C18	1.703809
F2	C19	1.340844
F3	C20	1.340817
O4	C7	1.450054
O4	N6	1.365862
O5	C14	1.406273
O5	C9	1.406489
N6	C10	1.276316
C7	C8	1.531477
C7	C9	1.525748
C7	C11	1.515614
C8	H24	1.093514
C8	H25	1.091984
C8	C10	1.496297
C9	H27	1.098907
C9	H26	1.099301
C10	C12	1.445666
C11	H28	1.090091
C11	H29	1.091671
C11	H30	1.091304
C12	C13	1.377543
C13	C17	1.493128
C13	C16	1.420845
C14	H31	1.091859
C14	H32	1.094418
C14	C15	1.508750
C15	C20	1.390704
C15	C19	1.388447
C16	H33	1.081502
C16	C18	1.361344
C17	H35	1.090950
C17	H36	1.089590
C17	H34	1.091027
C18	H37	1.079670
C19	C21	1.381855
C20	C22	1.379402
C21	H38	1.082075
C21	C23	1.385026
C22	C23	1.387594
C22	H39	1.081940
C23	H40	1.081481

Solvation input


CPCM Dielectric	-0.02327205Eh
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	-1461.19380092	Eh
Nuclear Repulsion	2086.89686635	Eh
Electronic Energy	-3548.09066727	Eh
One Electron Energy	-6151.90172433	Eh
Two Electron Energy	2603.81105706	Eh
Potential Energy	-2917.31913616	Eh
Kinetic Energy	1456.12533525	Eh
Virial Ratio	2.00348079
Dispersion correction	-0.019341513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.10249	-7.86605	0.23645
y	7.63511	-8.70871	-1.07360
z	8.77205	-9.79144	-1.01939
μ [Debye]			3.81073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19380092	Eh
Final Single Point Energy	-1461.21314243
CPCM Dielectric	-0.02327205	Eh
Nuclear Repulsion	2086.89686635	Eh
Dispersion correction	-0.019341513	Eh

Report data

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