methiozolin_CONF100_octanol

Title:	methiozolin_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375036
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_CONF100_octanol
S	2.674955	0.128983	-0.684672
F	-1.609489	-1.878262	1.254767
F	-1.683982	-0.361368	-3.172526
O	-0.812380	2.478553	1.759473
O	-2.452113	0.800960	0.380181
N	0.140521	1.524452	1.967180
C	-0.996616	2.723644	0.341504
C	0.176333	1.985411	-0.302893
C	-2.346319	2.135767	-0.053162
C	0.699696	1.209573	0.863967
C	-0.979091	4.219282	0.103507
C	1.746235	0.218166	0.770449
C	2.145525	-0.733827	1.680380
C	-2.857311	-0.173511	-0.555952
C	-1.703522	-1.065283	-0.934132
C	3.210461	-1.524195	1.171054
C	1.533245	-0.957562	3.023218
C	3.598295	-1.172170	-0.085443
C	-1.094999	-1.874982	0.016482
C	-1.139745	-1.111313	-2.201120
C	0.001494	-2.670351	-0.241757
C	-0.040698	-1.885046	-2.518881
C	0.530743	-2.661447	-1.523136
H	0.937623	2.670885	-0.687827
H	-0.126476	1.342526	-1.130632
H	-2.458188	2.227432	-1.139611
H	-3.148028	2.729994	0.403260
H	-1.130273	4.435524	-0.954705
H	-1.768071	4.724537	0.662682
H	-0.021353	4.650126	0.396458
H	-3.296905	0.281048	-1.445980
H	-3.648822	-0.772613	-0.098706
H	3.665103	-2.332875	1.727443
H	1.794711	-0.166029	3.727227
H	0.444792	-0.984331	2.971722
H	1.875510	-1.901142	3.446486
H	4.380894	-1.609852	-0.687135
H	0.432633	-3.277002	0.543492
H	0.362509	-1.871196	-3.522909
H	1.397838	-3.267413	-1.747500

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	1.728540
S1	C18	1.704298
F2	C19	1.340918
F3	C20	1.342476
O4	C7	1.450741
O4	N6	1.364357
O5	C14	1.410718
O5	C9	1.407369
N6	C10	1.276285
C7	C11	1.514557
C7	C9	1.524158
C7	C8	1.528413
C8	C10	1.495793
C8	H24	1.094354
C8	H25	1.090938
C9	H26	1.096033
C9	H27	1.097344
C10	C12	1.444603
C11	H28	1.090610
C11	H29	1.091077
C11	H30	1.090279
C12	C13	1.376117
C13	C17	1.492702
C13	C16	1.420628
C14	H32	1.092926
C14	H31	1.091795
C14	C15	1.506488
C15	C20	1.387524
C15	C19	1.389093
C16	C18	1.361294
C16	H33	1.081772
C17	H35	1.089999
C17	H34	1.091108
C17	H36	1.089332
C18	H37	1.079843
C19	C21	1.378984
C20	C22	1.381137
C21	C23	1.386404
C21	H38	1.081907
C22	H39	1.082054
C22	C23	1.385948
C23	H40	1.081382

Solvation input


CPCM Dielectric	-0.02989852Eh
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	-1461.18919669	Eh
Nuclear Repulsion	2270.65009536	Eh
Electronic Energy	-3731.83929205	Eh
One Electron Energy	-6519.92523635	Eh
Two Electron Energy	2788.08594430	Eh
Potential Energy	-2917.34372436	Eh
Kinetic Energy	1456.15452767	Eh
Virial Ratio	2.00345751
Dispersion correction	-0.026191910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.53651	-1.77537	0.76114
y	8.48840	-8.99793	-0.50953
z	4.12846	-6.35739	-2.22893
μ [Debye]			6.12519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18919669	Eh
Final Single Point Energy	-1461.21538861
CPCM Dielectric	-0.02989852	Eh
Nuclear Repulsion	2270.65009536	Eh
Dispersion correction	-0.026191910	Eh

Report data

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