penoxsulam_CONF156_gas

Title:	penoxsulam_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429773
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_CONF156_gas
S	-1.710900	-0.209110	1.677622
F	-4.617523	0.927533	-1.669960
F	-3.747742	-0.713191	-0.630635
F	-4.784866	0.841321	0.458466
F	3.631812	2.828825	2.116728
F	2.036822	4.271699	1.715745
O	0.173098	2.131516	1.744989
O	-0.648510	-0.122259	2.639292
O	-3.061915	-0.486394	2.092510
O	1.698693	-4.543010	-2.611177
O	3.363318	0.151642	-0.522930
N	-1.336694	-1.444612	0.611989
N	1.770084	-1.421211	-0.748382
N	0.037539	-2.756729	-0.761533
N	0.857507	-0.794912	0.020555
N	3.791094	-1.702261	-1.811599
C	-1.704970	1.230005	0.587477
C	-2.680675	1.412498	-0.419091
C	-0.669013	2.165539	0.704031
C	-2.535200	2.450807	-1.322503
C	-0.144096	-1.645814	-0.023755
C	-0.546982	3.198678	-0.226265
C	-3.958135	0.602612	-0.550784
C	1.261910	-2.604254	-1.218857
C	-1.461183	3.325313	-1.240967
C	2.099914	-3.391353	-2.049583
C	3.023438	-0.999484	-1.056526
C	1.556064	1.966701	1.511762
C	3.344419	-2.884862	-2.294444
C	2.296973	3.051470	2.253697
C	1.168673	-5.532071	-1.740054
C	4.688429	0.613850	-0.761987
H	-2.066823	-2.117187	0.430816
H	-3.268840	2.605543	-2.097229
H	0.255879	3.914160	-0.111231
H	-1.369506	4.129788	-1.957685
H	1.859623	0.988102	1.885717
H	1.802647	2.006009	0.448080
H	4.032134	-3.434459	-2.924914
H	2.054522	3.090414	3.317650
H	0.214294	-5.228862	-1.309720
H	1.867755	-5.767323	-0.932795
H	1.021505	-6.423495	-2.345255
H	5.427886	-0.107423	-0.415219
H	4.856104	0.806278	-1.821338
H	4.777761	1.535624	-0.195089

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	1.435627
S1	N12	1.673938
S1	O9	1.440229
S1	C17	1.805409
F2	C23	1.339000
F3	C23	1.334908
F4	C23	1.326292
F5	C30	1.360194
F6	C30	1.358687
O7	C19	1.339366
O7	C28	1.412145
O10	C31	1.420570
O10	C26	1.342639
O11	C32	1.423623
O11	C27	1.313520
N12	H33	1.009093
N12	C21	1.366361
N13	C24	1.370831
N13	C27	1.357830
N13	N15	1.347706
N14	C21	1.345897
N14	C24	1.315856
N15	C21	1.314993
N16	C29	1.353219
N16	C27	1.285817
C17	C18	1.413677
C17	C19	1.400720
C18	C20	1.383980
C18	C23	1.518276
C19	C22	1.395607
C20	C25	1.387415
C20	H34	1.078133
C22	H35	1.081542
C22	C25	1.371649
C24	C26	1.418408
C25	H36	1.081328
C26	C29	1.365754
C28	H38	1.092597
C28	C30	1.508687
C28	H37	1.090709
C29	H39	1.082821
C30	H40	1.091923
C31	H43	1.087457
C31	H42	1.093493
C31	H41	1.089937
C32	H46	1.085827
C32	H45	1.089664
C32	H44	1.089624

Total SCF energy

	Value	Units
Total Energy	-2165.58831310	Eh
Nuclear Repulsion	3873.29552065	Eh
Electronic Energy	-6038.88383376	Eh
One Electron Energy	-10687.26656289	Eh
Two Electron Energy	4648.38272913	Eh
Potential Energy	-4323.87017889	Eh
Kinetic Energy	2158.28186579	Eh
Virial Ratio	2.00338531
Dispersion correction	-0.027297337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.35287	-25.70407	1.64881
y	-11.75058	11.86833	0.11774
z	-9.47968	8.07375	-1.40593
μ [Debye]			5.51580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.5883131	Eh
Final Single Point Energy	-2165.61561044
Nuclear Repulsion	3873.29552065	Eh
Dispersion correction	-0.027297337	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License