penoxsulam_CONF76_gas

Title:	penoxsulam_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429735
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_CONF76_gas
S	-1.496345	1.192522	-1.024483
F	-3.263095	-1.674672	-0.051631
F	-4.512059	-1.143254	1.593936
F	-4.357947	0.195478	-0.060797
F	1.697967	5.603631	1.046740
F	1.882163	4.032339	-0.470205
O	0.164114	2.446466	0.880874
O	-2.259828	0.192046	-1.713595
O	-1.702930	2.602030	-1.255729
O	0.121340	-4.191117	0.404434
O	4.523328	-1.528642	-1.244752
N	0.110582	0.930839	-1.393869
N	2.303402	-1.590841	-0.888948
N	0.148115	-1.322827	-0.624647
N	2.073218	-0.326069	-1.283390
N	3.570808	-3.454511	-0.426387
C	-1.581282	0.898864	0.754768
C	-2.502833	0.056509	1.388742
C	-0.660454	1.614623	1.533255
C	-2.427903	-0.107844	2.766697
C	0.773152	-0.236929	-1.106577
C	-0.593571	1.430448	2.907454
C	-3.653847	-0.646444	0.688774
C	1.133367	-2.185312	-0.493244
C	-1.472784	0.557775	3.512503
C	1.200112	-3.527716	-0.042421
C	3.496310	-2.238792	-0.841485
C	0.768316	3.529221	1.540484
C	2.441501	-4.096281	-0.043467
C	1.058942	4.557891	0.468618
C	-0.961500	-4.310066	-0.510639
C	5.790920	-2.171079	-1.226475
H	0.679442	1.762539	-1.473354
H	-3.123131	-0.755935	3.275543
H	0.143930	1.954176	3.500782
H	-1.423969	0.401797	4.581307
H	0.099592	3.974149	2.284486
H	1.698108	3.231898	2.038372
H	2.564044	-5.117783	0.294414
H	0.154396	4.913976	-0.028258
H	-1.370041	-3.340162	-0.789944
H	-1.730658	-4.886889	-0.002984
H	-0.655115	-4.846597	-1.412704
H	6.068486	-2.476161	-0.217520
H	5.801677	-3.049805	-1.871365
H	6.497030	-1.433709	-1.596440

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	1.434829
S1	C17	1.805321
S1	N12	1.669472
S1	O9	1.443213
F2	C23	1.325949
F3	C23	1.342634
F4	C23	1.329077
F5	C30	1.355046
F6	C30	1.354727
O7	C28	1.404459
O7	C19	1.340700
O10	C31	1.422691
O10	C26	1.342955
O11	C32	1.421214
O11	C27	1.312137
N12	C21	1.373032
N12	H33	1.010764
N13	C24	1.370751
N13	C27	1.358353
N13	N15	1.344700
N14	C21	1.342424
N14	C24	1.316005
N15	C21	1.315059
N16	C29	1.354190
N16	C27	1.286790
C17	C19	1.402240
C17	C18	1.400265
C18	C20	1.389743
C18	C23	1.519517
C19	C22	1.388098
C20	H34	1.078095
C20	C25	1.382580
C22	H35	1.081775
C22	C25	1.378644
C24	C26	1.417655
C25	H36	1.081228
C26	C29	1.365399
C28	C30	1.513777
C28	H38	1.095813
C28	H37	1.094848
C29	H39	1.082888
C30	H40	1.091735
C31	H41	1.088867
C31	H43	1.093370
C31	H42	1.087218
C32	H46	1.085901
C32	H45	1.090027
C32	H44	1.090004

Total SCF energy

	Value	Units
Total Energy	-2165.59104310	Eh
Nuclear Repulsion	3878.27927466	Eh
Electronic Energy	-6043.87031775	Eh
One Electron Energy	-10697.58738474	Eh
Two Electron Energy	4653.71706699	Eh
Potential Energy	-4323.88566259	Eh
Kinetic Energy	2158.29461949	Eh
Virial Ratio	2.00338064
Dispersion correction	-0.026257599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.05759	-21.38338	1.67421
y	-15.47842	15.08437	-0.39405
z	5.41291	-3.41442	1.99848
μ [Debye]			6.70196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.5910431	Eh
Final Single Point Energy	-2165.6173007
Nuclear Repulsion	3878.27927466	Eh
Dispersion correction	-0.026257599	Eh

Report data

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