penoxsulam_CONF27_gas

Title:	penoxsulam_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429753
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_CONF27_gas
S	-1.244680	1.283154	-1.306961
F	-4.165477	0.520625	-0.366625
F	-3.289353	-1.458684	-0.558651
F	-4.443163	-0.943746	1.160179
F	-1.055350	3.964714	2.253929
F	0.407469	5.532559	1.824753
O	0.624339	2.154568	0.671681
O	-2.106819	0.409852	-2.050393
O	-1.341666	2.722028	-1.412462
O	0.352753	-4.141319	0.219329
O	4.642301	-1.663003	-1.936255
N	0.322366	0.942654	-1.770125
N	2.470864	-1.630285	-1.347825
N	0.350735	-1.284476	-0.933239
N	2.242999	-0.380275	-1.786892
N	3.721622	-3.509748	-0.918439
C	-1.310809	0.833920	0.436782
C	-2.309969	0.030162	1.007624
C	-0.301175	1.355058	1.250102
C	-2.216730	-0.296080	2.352652
C	0.965700	-0.241305	-1.508202
C	-0.216278	1.000565	2.589565
C	-3.549693	-0.463539	0.280315
C	1.321576	-2.170620	-0.830502
C	-1.166863	0.165274	3.129282
C	1.399084	-3.481753	-0.296604
C	3.642262	-2.316349	-1.391245
C	1.016256	3.349034	1.312875
C	2.626872	-4.080348	-0.365802
C	-0.109610	4.364144	1.368004
C	-0.559703	-3.415192	1.029090
C	5.891353	-2.338710	-1.992460
H	0.911163	1.752565	-1.898135
H	-2.972968	-0.909060	2.816740
H	0.587158	1.378037	3.206896
H	-1.109729	-0.114434	4.172156
H	1.410544	3.179910	2.320484
H	1.828284	3.750769	0.707082
H	2.755353	-5.081415	0.026336
H	-0.585737	4.527721	0.400065
H	-0.042896	-2.812432	1.781177
H	-1.170726	-4.158878	1.535931
H	-1.200222	-2.764757	0.436906
H	6.574511	-1.649067	-2.479233
H	6.258801	-2.580370	-0.994929
H	5.820948	-3.259949	-2.570663

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	1.445993
S1	N12	1.669160
S1	O8	1.434793
S1	C17	1.801895
F2	C23	1.329022
F3	C23	1.327386
F4	C23	1.342776
F5	C30	1.356035
F6	C30	1.356902
O7	C28	1.411197
O7	C19	1.352909
O10	C26	1.340158
O10	C31	1.419700
O11	C27	1.313002
O11	C32	1.421221
N12	C21	1.372677
N12	H33	1.009467
N13	N15	1.344332
N13	C27	1.358213
N13	C24	1.371294
N14	C21	1.340511
N14	C24	1.318461
N15	C21	1.314714
N16	C29	1.352579
N16	C27	1.286097
C17	C19	1.397296
C17	C18	1.403641
C18	C23	1.519748
C18	C20	1.387165
C19	C22	1.388176
C20	C25	1.384999
C20	H34	1.078433
C22	C25	1.375724
C22	H35	1.081246
C24	C26	1.417789
C25	H36	1.081243
C26	C29	1.367687
C28	H38	1.089847
C28	H37	1.095145
C28	C30	1.516925
C29	H39	1.082781
C30	H40	1.091036
C31	H43	1.088123
C31	H42	1.087799
C31	H41	1.093638
C32	H44	1.085938
C32	H46	1.089934
C32	H45	1.090177

Total SCF energy

	Value	Units
Total Energy	-2165.58638325	Eh
Nuclear Repulsion	3916.86432858	Eh
Electronic Energy	-6082.45071184	Eh
One Electron Energy	-10774.35704206	Eh
Two Electron Energy	4691.90633023	Eh
Potential Energy	-4323.88040076	Eh
Kinetic Energy	2158.29401751	Eh
Virial Ratio	2.00337876
Dispersion correction	-0.028570455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.25262	-27.74391	2.50871
y	-15.22856	14.72796	-0.50060
z	5.10817	-3.29699	1.81117
μ [Debye]			7.96705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58638325	Eh
Final Single Point Energy	-2165.61495371
Nuclear Repulsion	3916.86432858	Eh
Dispersion correction	-0.028570455	Eh

Report data

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