penoxsulam_CONF97_octanol

Title:	penoxsulam_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429701
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_CONF97_octanol
S	-1.109286	1.349116	-1.184469
F	-4.292357	-0.967938	1.237065
F	-4.060981	0.455331	-0.330247
F	-3.033111	-1.451238	-0.415018
F	-1.263990	4.416669	1.447470
F	0.351742	5.892581	1.557734
O	0.614336	2.407711	0.805556
O	-1.948134	0.444153	-1.931773
O	-1.228763	2.776176	-1.398400
O	0.090703	-3.883580	0.403187
O	4.559191	-1.948901	-1.910097
N	0.462449	0.984760	-1.572573
N	2.422043	-1.746517	-1.249093
N	0.358786	-1.239398	-0.748105
N	2.278741	-0.481739	-1.679340
N	3.532983	-3.712979	-0.838125
C	-1.257155	1.001089	0.568891
C	-2.232046	0.161913	1.138810
C	-0.307516	1.617554	1.391597
C	-2.183189	-0.087341	2.500787
C	1.031172	-0.245879	-1.344554
C	-0.267947	1.336796	2.752933
C	-3.395073	-0.451968	0.386221
C	1.264958	-2.191887	-0.690477
C	-1.196267	0.478385	3.293998
C	1.245542	-3.500944	-0.151610
C	3.536928	-2.524217	-1.321998
C	0.963381	3.648146	1.396595
C	2.410963	-4.207142	-0.250221
C	-0.021262	4.717717	0.979031
C	0.057072	-5.158286	1.020679
C	5.763252	-2.709829	-2.014378
H	1.085941	1.775284	-1.693123
H	-2.911167	-0.729852	2.971163
H	0.495634	1.773209	3.382795
H	-1.163266	0.246435	4.349661
H	1.027377	3.597150	2.486325
H	1.952080	3.900936	1.014603
H	2.501198	-5.211698	0.141350
H	-0.081920	4.862798	-0.098682
H	-0.945067	-5.277530	1.425332
H	0.779225	-5.229164	1.838745
H	0.246457	-5.961627	0.304033
H	5.608811	-3.618955	-2.595341
H	6.471999	-2.067038	-2.528604
H	6.154981	-2.969463	-1.030888

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	O8	1.442597
S1	O9	1.447944
S1	C17	1.793672
S1	N12	1.659437
F2	C23	1.339880
F3	C23	1.334148
F4	C23	1.330992
F5	C30	1.361777
F6	C30	1.361740
O7	C28	1.417688
O7	C19	1.348185
O10	C31	1.416793
O10	C26	1.337110
O11	C32	1.428163
O11	C27	1.312201
N12	H33	1.014003
N12	C21	1.374740
N13	N15	1.343619
N13	C27	1.361287
N13	C24	1.359872
N14	C21	1.339752
N14	C24	1.315942
N15	C21	1.313065
N16	C29	1.359690
N16	C27	1.283473
C17	C19	1.399532
C17	C18	1.406924
C18	C20	1.385459
C18	C23	1.515213
C19	C22	1.390549
C20	H34	1.078900
C20	C25	1.386811
C22	C25	1.375281
C22	H35	1.081776
C24	C26	1.415763
C25	H36	1.081348
C26	C29	1.366252
C28	H37	1.092798
C28	H38	1.089654
C28	C30	1.512569
C29	H39	1.081944
C30	H40	1.089125
C31	H43	1.093071
C31	H41	1.087311
C31	H42	1.093508
C32	H45	1.086246
C32	H46	1.090006
C32	H44	1.089899

Solvation input


CPCM Dielectric	-0.05290197Eh
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	-2165.62503383	Eh
Nuclear Repulsion	3871.96346736	Eh
Electronic Energy	-6037.58850119	Eh
One Electron Energy	-10687.27647478	Eh
Two Electron Energy	4649.68797360	Eh
Potential Energy	-4323.86441033	Eh
Kinetic Energy	2158.23937651	Eh
Virial Ratio	2.00342208
Dispersion correction	-0.025744171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.81879	-27.84876	3.97003
y	-21.78265	19.94795	-1.83470
z	5.96836	-2.93692	3.03144
μ [Debye]			13.52582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62503383	Eh
Final Single Point Energy	-2165.650778
CPCM Dielectric	-0.05290197	Eh
Nuclear Repulsion	3871.96346736	Eh
Dispersion correction	-0.025744171	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License