methiozolin_CONF39_water

Title:	methiozolin_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374863
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_CONF39_water
S	3.066883	0.621533	-0.968908
F	-0.989385	-0.429308	-2.680848
F	-4.096229	-2.026505	0.432007
O	-0.344479	1.934070	2.248365
O	-2.335213	1.217850	-0.675507
N	0.883904	1.320337	2.232499
C	-0.822805	2.148817	0.897266
C	0.416753	1.909146	0.036195
C	-1.887508	1.081875	0.653353
C	1.332162	1.276781	1.036108
C	-1.374858	3.555747	0.802115
C	2.613004	0.701472	0.697739
C	3.595156	0.180087	1.511188
C	-3.218714	0.206534	-1.105271
C	-2.575925	-1.155965	-1.123007
C	4.704222	-0.281798	0.753461
C	3.537103	0.095391	3.000151
C	4.556120	-0.112930	-0.589493
C	-1.453012	-1.414984	-1.899370
C	-3.016011	-2.213122	-0.340168
C	-0.794043	-2.626348	-1.910630
C	-2.401654	-3.450660	-0.314419
C	-1.281583	-3.646616	-1.106152
H	0.851450	2.836704	-0.347978
H	0.219151	1.265112	-0.821741
H	-2.716890	1.208593	1.362246
H	-1.449481	0.089567	0.827998
H	-2.223985	3.695760	1.473359
H	-0.607425	4.287507	1.056541
H	-1.710285	3.768032	-0.212641
H	-3.531534	0.485451	-2.112537
H	-4.120366	0.190436	-0.486319
H	5.581260	-0.726602	1.202386
H	4.466804	-0.312473	3.393209
H	3.379354	1.073774	3.454301
H	2.721109	-0.544675	3.336656
H	5.250418	-0.378862	-1.371673
H	0.077554	-2.769216	-2.534814
H	-2.789524	-4.239691	0.315405
H	-0.781933	-4.605273	-1.098463

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	1.729193
S1	C18	1.703296
F2	C19	1.340602
F3	C20	1.340877
O4	N6	1.373261
O4	C7	1.449269
O5	C9	1.408829
O5	C14	1.409976
N6	C10	1.278352
C7	C9	1.526909
C7	C11	1.514354
C7	C8	1.528198
C8	C10	1.495889
C8	H24	1.094036
C8	H25	1.090816
C9	H26	1.098390
C9	H27	1.098655
C10	C12	1.444310
C11	H28	1.091416
C11	H30	1.089636
C11	H29	1.090486
C12	C13	1.377739
C13	C17	1.492499
C13	C16	1.420393
C14	H32	1.093772
C14	H31	1.090979
C14	C15	1.506617
C15	C20	1.387117
C15	C19	1.389519
C16	H33	1.081009
C16	C18	1.361608
C17	H36	1.090306
C17	H34	1.088665
C17	H35	1.090124
C18	H37	1.079155
C19	C21	1.379047
C20	C22	1.381882
C21	C23	1.387742
C21	H38	1.081526
C22	H39	1.081523
C22	C23	1.385568
C23	H40	1.081079

Solvation input


CPCM Dielectric	-0.02769731Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18464412	Eh
Nuclear Repulsion	2124.48764580	Eh
Electronic Energy	-3585.67228992	Eh
One Electron Energy	-6227.16735084	Eh
Two Electron Energy	2641.49506092	Eh
Potential Energy	-2917.32396630	Eh
Kinetic Energy	1456.13932218	Eh
Virial Ratio	2.00346486
Dispersion correction	-0.020136672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.16718	-6.60523	0.56195
y	7.19931	-8.38956	-1.19025
z	9.03386	-10.21034	-1.17647
μ [Debye]			4.48724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18464412	Eh
Final Single Point Energy	-1461.20478079
CPCM Dielectric	-0.02769731	Eh
Nuclear Repulsion	2124.4876458	Eh
Dispersion correction	-0.020136672	Eh

Report data

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