penoxsulam_CONF26_gas

Title:	penoxsulam_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429756
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_CONF26_gas
S	-1.212665	1.283429	-1.209593
F	-4.419600	-0.934860	1.259816
F	-4.147483	0.510428	-0.286218
F	-3.237748	-1.455963	-0.437901
F	-1.288783	4.268254	1.513688
F	0.347517	5.727591	1.480200
O	0.616494	2.232405	0.794620
O	-2.058313	0.386670	-1.943067
O	-1.308265	2.716345	-1.367245
O	0.307533	-4.227223	0.167480
O	4.624105	-1.751630	-1.936689
N	0.364264	0.933808	-1.620587
N	2.462988	-1.693477	-1.309698
N	0.357303	-1.317867	-0.847153
N	2.255141	-0.424474	-1.700271
N	3.672756	-3.621098	-0.992112
C	-1.310523	0.886492	0.545854
C	-2.302688	0.074828	1.118003
C	-0.322673	1.442237	1.363750
C	-2.224757	-0.224659	2.470670
C	0.985048	-0.269304	-1.397825
C	-0.251826	1.111462	2.710719
C	-3.523936	-0.453046	0.382964
C	1.309172	-2.228822	-0.796144
C	-1.195956	0.270200	3.253976
C	1.362804	-3.565963	-0.327754
C	3.616044	-2.404685	-1.405545
C	0.922153	3.480442	1.380482
C	2.572791	-4.191289	-0.449697
C	-0.080650	4.542202	0.970727
C	-0.567328	-3.528595	1.040095
C	5.849249	-2.461665	-2.057866
H	0.964616	1.735509	-1.743807
H	-2.975411	-0.845330	2.933698
H	0.546130	1.502600	3.327627
H	-1.144256	0.004317	4.300828
H	0.975020	3.434671	2.472833
H	1.910876	3.755114	1.012289
H	2.680748	-5.214971	-0.113867
H	-0.196639	4.637369	-0.108516
H	-1.178856	-2.802161	0.508774
H	-0.018816	-3.016591	1.835811
H	-1.210980	-4.282511	1.487853
H	5.738566	-3.341447	-2.691745
H	6.546720	-1.764767	-2.513020
H	6.224817	-2.778382	-1.084770

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	C17	1.802423
S1	O9	1.444729
S1	O8	1.434323
S1	N12	1.666690
F2	C23	1.342843
F3	C23	1.328494
F4	C23	1.327240
F5	C30	1.352568
F6	C30	1.359425
O7	C28	1.412182
O7	C19	1.352889
O10	C31	1.419479
O10	C26	1.340193
O11	C27	1.313309
O11	C32	1.421201
N12	H33	1.009123
N12	C21	1.372033
N13	N15	1.343918
N13	C27	1.358139
N13	C24	1.371723
N14	C21	1.340443
N14	C24	1.318520
N15	C21	1.314796
N16	C29	1.352499
N16	C27	1.286003
C17	C18	1.403761
C17	C19	1.397732
C18	C23	1.519993
C18	C20	1.387614
C19	C22	1.388797
C20	H34	1.078475
C20	C25	1.384516
C22	C25	1.376311
C22	H35	1.081803
C24	C26	1.417819
C25	H36	1.081326
C26	C29	1.367469
C28	H37	1.094587
C28	H38	1.090222
C28	C30	1.516854
C29	H39	1.082756
C30	H40	1.089622
C31	H41	1.088106
C31	H43	1.087734
C31	H42	1.093699
C32	H46	1.090081
C32	H44	1.089986
C32	H45	1.085955

Total SCF energy

	Value	Units
Total Energy	-2165.58748549	Eh
Nuclear Repulsion	3905.54490682	Eh
Electronic Energy	-6071.13239231	Eh
One Electron Energy	-10751.87719710	Eh
Two Electron Energy	4680.74480479	Eh
Potential Energy	-4323.87575123	Eh
Kinetic Energy	2158.28826574	Eh
Virial Ratio	2.00338195
Dispersion correction	-0.028007056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.35761	-27.81029	2.54732
y	-16.01930	15.44222	-0.57708
z	5.96924	-4.04858	1.92066
μ [Debye]			8.24059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58748549	Eh
Final Single Point Energy	-2165.61549255
Nuclear Repulsion	3905.54490682	Eh
Dispersion correction	-0.028007056	Eh

Report data

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