methiozolin_CONF199_octanol

Title:	methiozolin_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374999
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_CONF199_octanol
S	3.467127	0.794451	-1.061106
F	-4.695686	-1.357848	0.401836
F	-0.465283	-2.222850	-1.399845
O	-0.132384	1.989312	2.003897
O	-1.032611	-0.412684	0.877188
N	1.179818	1.625989	2.030817
C	-0.663964	1.927328	0.653902
C	0.570854	1.639540	-0.207096
C	-1.683646	0.804541	0.614012
C	1.607604	1.414105	0.847098
C	-1.323846	3.254368	0.338111
C	2.972282	1.018648	0.578469
C	4.006837	0.772904	1.454369
C	-1.886635	-1.530987	0.906425
C	-2.545287	-1.797541	-0.423043
C	5.193294	0.406085	0.763951
C	3.926443	0.871027	2.942019
C	5.050430	0.376912	-0.589548
C	-3.912546	-1.690951	-0.633898
C	-1.792653	-2.119374	-1.546048
C	-4.515152	-1.906642	-1.858517
C	-2.336368	-2.339621	-2.794484
C	-3.712066	-2.231920	-2.939478
H	0.838052	2.489415	-0.841895
H	0.446501	0.774768	-0.862200
H	-2.160538	0.804216	-0.375492
H	-2.474548	0.996186	1.353981
H	-1.719810	3.250014	-0.677999
H	-2.150221	3.464374	1.018965
H	-0.604227	4.070513	0.411299
H	-2.645628	-1.420364	1.687322
H	-1.265847	-2.381850	1.192498
H	6.121364	0.170687	1.267017
H	3.139252	0.234352	3.348452
H	4.870643	0.571066	3.395735
H	3.705735	1.888493	3.268666
H	5.796721	0.129870	-1.329666
H	-5.588146	-1.816366	-1.962332
H	-1.700762	-2.590413	-3.633182
H	-4.162279	-2.402225	-3.908013

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	1.727235
S1	C18	1.703982
F2	C19	1.340526
F3	C20	1.339401
O4	C7	1.452207
O4	N6	1.361838
O5	C14	1.407414
O5	C9	1.405256
N6	C10	1.276357
C7	C8	1.532617
C7	C9	1.517232
C7	C11	1.515323
C8	C10	1.495659
C8	H24	1.093916
C8	H25	1.091996
C9	H27	1.099913
C9	H26	1.098428
C10	C12	1.445992
C11	H28	1.090544
C11	H29	1.091128
C11	H30	1.090551
C12	C13	1.377641
C13	C16	1.420885
C13	C17	1.493049
C14	H31	1.094581
C14	C15	1.507434
C14	H32	1.091413
C15	C20	1.389667
C15	C19	1.387522
C16	H33	1.081574
C16	C18	1.361330
C17	H36	1.091168
C17	H35	1.089655
C17	H34	1.090969
C18	H37	1.079701
C19	C21	1.381792
C20	C22	1.379394
C21	C23	1.385363
C21	H38	1.081778
C22	C23	1.387504
C22	H39	1.081807
C23	H40	1.081552

Solvation input


CPCM Dielectric	-0.02747384Eh
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	-1461.19519407	Eh
Nuclear Repulsion	2092.08657826	Eh
Electronic Energy	-3553.28177233	Eh
One Electron Energy	-6162.80838661	Eh
Two Electron Energy	2609.52661428	Eh
Potential Energy	-2917.34588368	Eh
Kinetic Energy	1456.15068961	Eh
Virial Ratio	2.00346427
Dispersion correction	-0.019284826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13535	-5.86562	-0.73027
y	11.04436	-11.33862	-0.29426
z	4.06330	-6.24688	-2.18357
μ [Debye]			5.89997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19519407	Eh
Final Single Point Energy	-1461.2144789
CPCM Dielectric	-0.02747384	Eh
Nuclear Repulsion	2092.08657826	Eh
Dispersion correction	-0.019284826	Eh

Report data

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