methiozolin_CONF188_octanol

Title:	methiozolin_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375007
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_CONF188_octanol
S	3.038654	0.936872	-0.861149
F	-3.413220	-2.378415	0.645933
F	-0.210608	-0.419691	-2.144656
O	-0.610715	2.517013	1.966306
O	-1.746771	0.829747	0.100946
N	0.388785	1.577640	1.949419
C	-0.876281	2.977583	0.617011
C	0.409640	2.612837	-0.120962
C	-2.066903	2.195691	0.074417
C	0.949694	1.565642	0.803653
C	-1.181539	4.458763	0.657547
C	1.961415	0.596670	0.448584
C	2.182636	-0.657125	0.970648
C	-2.548533	-0.004034	-0.701337
C	-1.849704	-1.330944	-0.750696
C	3.243564	-1.320568	0.294528
C	1.400661	-1.291176	2.073347
C	3.795022	-0.585418	-0.708381
C	-2.264513	-2.447333	-0.040321
C	-0.648437	-1.468384	-1.436130
C	-1.553013	-3.631549	-0.002885
C	0.107785	-2.621607	-1.430131
C	-0.357987	-3.706218	-0.700322
H	1.102685	3.458595	-0.184666
H	0.238524	2.251330	-1.134794
H	-2.271418	2.539222	-0.948958
H	-2.963504	2.406394	0.674133
H	-1.348721	4.836635	-0.351380
H	-2.077518	4.668368	1.243948
H	-0.350729	5.017075	1.089248
H	-2.656830	0.408083	-1.711845
H	-3.560127	-0.102104	-0.295023
H	3.571614	-2.320029	0.546144
H	0.336735	-1.066206	1.998633
H	1.523461	-2.373570	2.054195
H	1.728377	-0.940740	3.053797
H	4.606438	-0.862164	-1.364998
H	-1.925901	-4.472662	0.566185
H	1.038888	-2.668414	-1.979069
H	0.217407	-4.621691	-0.677589

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	1.706692
S1	C12	1.729619
F2	C19	1.339859
F3	C20	1.339201
O4	C7	1.450258
O4	N6	1.371753
O5	C9	1.403208
O5	C14	1.407718
N6	C10	1.275752
C7	C11	1.512852
C7	C9	1.524252
C7	C8	1.526839
C8	C10	1.497728
C8	H24	1.095297
C8	H25	1.089873
C9	H26	1.098698
C9	H27	1.099067
C10	C12	1.445185
C11	H29	1.091136
C11	H30	1.090102
C11	H28	1.090262
C12	C13	1.376042
C13	C17	1.493135
C13	C16	1.422274
C14	H32	1.094546
C14	C15	1.500496
C14	H31	1.096675
C15	C20	1.389875
C15	C19	1.386731
C16	H33	1.081596
C16	C18	1.360286
C17	H35	1.089506
C17	H34	1.090015
C17	H36	1.091552
C18	H37	1.079875
C19	C21	1.382028
C20	C22	1.379069
C21	H38	1.081830
C21	C23	1.385670
C22	H39	1.081886
C22	C23	1.387784
C23	H40	1.081520

Solvation input


CPCM Dielectric	-0.02837794Eh
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	-1461.19181357	Eh
Nuclear Repulsion	2226.41577849	Eh
Electronic Energy	-3687.60759206	Eh
One Electron Energy	-6432.01756841	Eh
Two Electron Energy	2744.40997635	Eh
Potential Energy	-2917.34124045	Eh
Kinetic Energy	1456.14942688	Eh
Virial Ratio	2.00346282
Dispersion correction	-0.024020294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53777	-0.46799	0.06978
y	8.28436	-8.69242	-0.40806
z	3.56078	-5.53459	-1.97381
μ [Debye]			5.12618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19181357	Eh
Final Single Point Energy	-1461.21583387
CPCM Dielectric	-0.02837794	Eh
Nuclear Repulsion	2226.41577849	Eh
Dispersion correction	-0.024020294	Eh

Report data

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