penoxsulam_CONF79_octanol

Title:	penoxsulam_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429711
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14F5N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
penoxsulam_CONF79_octanol
S	-1.758306	1.213847	-1.440741
F	-4.729756	-1.015345	1.247704
F	-4.546696	0.237727	-0.467436
F	-3.476405	-1.648450	-0.355291
F	3.162192	3.337564	1.533311
F	2.121965	1.410579	1.496552
O	-0.159601	2.655787	0.399307
O	-2.428038	0.101970	-2.072122
O	-2.129041	2.570870	-1.781779
O	0.341125	-3.678169	0.369051
O	4.529142	-0.604577	-1.069838
N	-0.150114	1.087989	-1.851773
N	2.327047	-1.003623	-0.907395
N	0.144078	-1.067097	-0.881987
N	1.954749	0.166067	-1.452173
N	3.800786	-2.578283	-0.124667
C	-1.809129	1.009408	0.339343
C	-2.700174	0.145681	1.000211
C	-0.884731	1.760556	1.084861
C	-2.578829	-0.027960	2.368238
C	0.646233	0.058039	-1.407829
C	-0.770850	1.554422	2.457514
C	-3.854363	-0.573644	0.334769
C	1.233774	-1.734720	-0.562259
C	-1.606319	0.655989	3.079895
C	1.444438	-2.995020	0.047868
C	3.595285	-1.439496	-0.679579
C	0.901174	3.381052	0.991843
C	2.748089	-3.357150	0.241313
C	2.206578	2.621981	0.880545
C	0.510703	-4.921323	1.026372
C	5.885553	-1.001935	-0.863379
H	0.318407	1.971959	-2.017957
H	-3.242230	-0.688265	2.904910
H	-0.047321	2.089677	3.053671
H	-1.513488	0.494096	4.145111
H	0.987630	4.301561	0.414109
H	0.695301	3.662829	2.026839
H	3.012257	-4.297793	0.705958
H	2.528814	2.457125	-0.147607
H	-0.488028	-5.305725	1.218512
H	1.035365	-4.806395	1.978545
H	1.050744	-5.638763	0.402936
H	6.117993	-1.916171	-1.409009
H	6.491010	-0.186202	-1.247909
H	6.099536	-1.146122	0.195444

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	N12	1.664653
S1	O9	1.447502
S1	C17	1.792506
S1	O8	1.443417
F2	C23	1.339725
F3	C23	1.334609
F4	C23	1.332007
F5	C30	1.360647
F6	C30	1.361660
O7	C19	1.340610
O7	C28	1.415045
O10	C31	1.416425
O10	C26	1.336844
O11	C32	1.428415
O11	C27	1.312052
N12	C21	1.375519
N12	H33	1.014166
N13	C27	1.360262
N13	C24	1.359731
N13	N15	1.342968
N14	C21	1.339627
N14	C24	1.317340
N15	C21	1.313716
N16	C27	1.283353
N16	C29	1.359686
C17	C19	1.405180
C17	C18	1.405963
C18	C20	1.384331
C18	C23	1.514065
C19	C22	1.392708
C20	H34	1.078944
C20	C25	1.385647
C22	H35	1.079535
C22	C25	1.375699
C24	C26	1.415977
C25	H36	1.081440
C26	C29	1.366772
C28	C30	1.514152
C28	H38	1.092245
C28	H37	1.090224
C29	H39	1.081891
C30	H40	1.090005
C31	H41	1.087266
C31	H42	1.093212
C31	H43	1.093177
C32	H45	1.086214
C32	H44	1.089756
C32	H46	1.089810

Solvation input


CPCM Dielectric	-0.05435333Eh
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	-2165.62554760	Eh
Nuclear Repulsion	3960.96831357	Eh
Electronic Energy	-6126.59386116	Eh
One Electron Energy	-10864.61423458	Eh
Two Electron Energy	4738.02037342	Eh
Potential Energy	-4323.86016506	Eh
Kinetic Energy	2158.23461747	Eh
Virial Ratio	2.00342453
Dispersion correction	-0.027493567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.63499	-24.86925	3.76574
y	-10.36985	10.11197	-0.25788
z	7.92767	-4.72989	3.19778
μ [Debye]			12.57434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.6255476	Eh
Final Single Point Energy	-2165.65304116
CPCM Dielectric	-0.05435333	Eh
Nuclear Repulsion	3960.96831357	Eh
Dispersion correction	-0.027493567	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License