methiozolin_CONF83_octanol

Title:	methiozolin_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374939
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_CONF83_octanol
S	3.839961	1.911417	-1.120552
F	-1.723954	-2.443297	-2.402934
F	-3.426618	-1.233090	1.786158
O	-0.065697	1.221487	1.721774
O	-0.838158	-0.096543	-0.684339
N	1.248088	0.861621	1.650814
C	-0.466778	1.968112	0.542696
C	0.851894	2.198627	-0.201596
C	-1.438313	1.101548	-0.248799
C	1.791746	1.368700	0.613218
C	-1.137492	3.248911	0.994530
C	3.187072	1.165128	0.294878
C	4.145595	0.440507	0.968545
C	-1.143915	-1.253290	0.065489
C	-2.497864	-1.814265	-0.287564
C	5.404541	0.512388	0.314110
C	3.924032	-0.332005	2.226458
C	5.389678	1.270321	-0.816596
C	-2.741231	-2.381495	-1.533017
C	-3.587508	-1.776912	0.571083
C	-3.963239	-2.894685	-1.915635
C	-4.835957	-2.272063	0.243008
C	-5.013663	-2.832904	-1.011160
H	1.153484	3.249989	-0.195405
H	0.815488	1.880075	-1.245670
H	-1.758453	1.661735	-1.133540
H	-2.338895	0.919626	0.349769
H	-0.451042	3.860801	1.580560
H	-1.455509	3.837745	0.133344
H	-2.020150	3.045525	1.603822
H	-1.083045	-1.072566	1.139767
H	-0.368474	-1.984682	-0.168842
H	6.290514	0.012265	0.680890
H	3.159922	-1.100323	2.100997
H	4.845081	-0.822065	2.539850
H	3.590537	0.310335	3.042787
H	6.210345	1.479457	-1.486165
H	-4.090740	-3.332231	-2.896833
H	-5.648940	-2.217991	0.954836
H	-5.982054	-3.227201	-1.288578

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	1.728194
S1	C18	1.704411
F2	C19	1.339936
F3	C20	1.340908
O4	C7	1.452081
O4	N6	1.364027
O5	C14	1.412017
O5	C9	1.409008
N6	C10	1.276440
C7	C8	1.531667
C7	C11	1.514747
C7	C9	1.523574
C8	H24	1.093781
C8	C10	1.495334
C8	H25	1.092196
C9	H27	1.096552
C9	H26	1.095019
C10	C12	1.445585
C11	H30	1.091645
C11	H29	1.090643
C11	H28	1.090438
C12	C13	1.377559
C13	C16	1.420703
C13	C17	1.492719
C14	H31	1.091073
C14	C15	1.507487
C14	H32	1.091400
C15	C20	1.387802
C15	C19	1.390011
C16	H33	1.081480
C16	C18	1.361315
C17	H35	1.089360
C17	H36	1.090969
C17	H34	1.090833
C18	H37	1.079609
C19	C21	1.379516
C20	C22	1.382546
C21	C23	1.387545
C21	H38	1.081875
C22	C23	1.385301
C22	H39	1.081926
C23	H40	1.081763

Solvation input


CPCM Dielectric	-0.02489396Eh
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	-1461.19373295	Eh
Nuclear Repulsion	2073.90189536	Eh
Electronic Energy	-3535.09562831	Eh
One Electron Energy	-6126.62202022	Eh
Two Electron Energy	2591.52639191	Eh
Potential Energy	-2917.33286932	Eh
Kinetic Energy	1456.13913637	Eh
Virial Ratio	2.00347123
Dispersion correction	-0.019329599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.32035	-5.94401	-0.62366
y	9.44464	-8.98430	0.46033
z	5.66578	-6.53687	-0.87108
μ [Debye]			2.96384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19373295	Eh
Final Single Point Energy	-1461.21306255
CPCM Dielectric	-0.02489396	Eh
Nuclear Repulsion	2073.90189536	Eh
Dispersion correction	-0.019329599	Eh

Report data

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