penoxsulam_CONF61_gas

Title:	penoxsulam_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429745
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_CONF61_gas
S	-2.573349	-0.104184	0.397697
F	-2.617209	2.568052	-3.315540
F	-2.281357	0.481403	-3.038377
F	-3.826772	1.516718	-1.909627
F	2.250879	1.431227	2.401408
F	1.913297	1.236683	4.554047
O	-0.723719	1.222245	2.147548
O	-3.469742	0.294727	1.453499
O	-3.035816	-0.738011	-0.803223
O	3.665260	-2.016580	1.734792
O	1.249680	-1.962763	-3.086922
N	-1.499219	-1.181090	1.110717
N	1.201719	-1.798300	-0.845145
N	0.820242	-1.595646	1.294825
N	-0.118854	-1.576289	-0.766137
N	3.204472	-2.204529	-1.896334
C	-1.533832	1.308417	-0.045277
C	-1.590362	1.937551	-1.297262
C	-0.661849	1.807242	0.939194
C	-0.729942	2.992902	-1.565568
C	-0.281455	-1.458125	0.530450
C	0.203402	2.853335	0.640785
C	-2.589477	1.595217	-2.390147
C	1.758750	-1.815544	0.400792
C	0.166302	3.430429	-0.609494
C	3.156665	-2.029510	0.497837
C	1.939600	-1.999409	-1.972930
C	0.040393	1.652402	3.250092
C	3.817367	-2.216898	-0.683395
C	1.386815	0.951850	3.333795
C	5.052241	-2.215561	1.864783
C	1.963591	-2.186057	-4.293671
H	-1.458326	-1.097843	2.116304
H	-0.756488	3.489455	-2.522096
H	0.913931	3.218839	1.365019
H	0.841223	4.243331	-0.839370
H	0.163182	2.739679	3.281603
H	-0.540909	1.369438	4.128775
H	4.885211	-2.387404	-0.715932
H	1.315115	-0.128936	3.205831
H	5.273472	-2.173125	2.927910
H	5.626355	-1.436010	1.354433
H	5.362376	-3.191743	1.479078
H	2.738180	-1.433985	-4.443409
H	2.426755	-3.172730	-4.304727
H	1.223894	-2.116898	-5.085455

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	O9	1.434511
S1	C17	1.808940
S1	O8	1.441308
S1	N12	1.679845
F2	C23	1.342955
F3	C23	1.325036
F4	C23	1.329647
F5	C30	1.358585
F6	C30	1.359164
O7	C19	1.343938
O7	C28	1.408725
O10	C31	1.407198
O10	C26	1.337495
O11	C27	1.310844
O11	C32	1.419779
N12	C21	1.377101
N12	H33	1.009855
N13	C27	1.362649
N13	C24	1.364896
N13	N15	1.341434
N14	C21	1.347931
N14	C24	1.314704
N15	C21	1.312075
N16	C27	1.283683
N16	C29	1.359049
C17	C18	1.402309
C17	C19	1.406543
C18	C23	1.519810
C18	C20	1.387832
C19	C22	1.389970
C20	H34	1.078061
C20	C25	1.381579
C22	C25	1.377538
C22	H35	1.078406
C24	C26	1.417521
C25	H36	1.081282
C26	C29	1.366364
C28	H38	1.090901
C28	H37	1.094642
C28	C30	1.520076
C29	H39	1.081860
C30	H40	1.090694
C31	H41	1.086730
C31	H43	1.094479
C31	H42	1.094424
C32	H45	1.090031
C32	H46	1.085752
C32	H44	1.089964

Total SCF energy

	Value	Units
Total Energy	-2165.59021740	Eh
Nuclear Repulsion	3947.84379471	Eh
Electronic Energy	-6113.43401212	Eh
One Electron Energy	-10836.79559382	Eh
Two Electron Energy	4723.36158171	Eh
Potential Energy	-4323.88466304	Eh
Kinetic Energy	2158.29444563	Eh
Virial Ratio	2.00338034
Dispersion correction	-0.027213535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.25055	-26.92730	3.32326
y	-9.08131	9.52285	0.44155
z	3.38497	-3.08008	0.30489
μ [Debye]			8.55645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.5902174	Eh
Final Single Point Energy	-2165.61743094
Nuclear Repulsion	3947.84379471	Eh
Dispersion correction	-0.027213535	Eh

Report data

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