penoxsulam_CONF69_gas

Title:	penoxsulam_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429739
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_CONF69_gas
S	-1.548251	1.194888	-1.021341
F	-4.424478	0.233385	-0.150362
F	-3.394205	-1.671507	-0.191882
F	-4.652514	-1.156661	1.452601
F	1.738048	5.465118	1.332520
F	1.879130	3.968421	-0.263493
O	0.054053	2.406012	0.964875
O	-2.272928	0.188848	-1.745397
O	-1.780726	2.603847	-1.227663
O	0.357080	-4.072707	0.651209
O	4.468923	-1.475256	-1.700395
N	0.068825	0.979025	-1.363416
N	2.315184	-1.525345	-1.050987
N	0.210393	-1.246010	-0.524746
N	2.028069	-0.281115	-1.470889
N	3.647429	-3.362706	-0.675994
C	-1.669903	0.850308	0.744923
C	-2.603626	-0.015943	1.324898
C	-0.761104	1.529860	1.567813
C	-2.540543	-0.255677	2.692351
C	0.762395	-0.181838	-1.129068
C	-0.704487	1.270012	2.930330
C	-3.762593	-0.656867	0.580738
C	1.209307	-2.103530	-0.482722
C	-1.586301	0.362473	3.478796
C	1.348761	-3.421533	0.022929
C	3.509607	-2.167635	-1.132462
C	0.707261	3.409630	1.697320
C	2.584895	-3.985729	-0.115000
C	1.064102	4.481382	0.690128
C	-0.879563	-4.168179	-0.043570
C	5.736095	-2.109450	-1.808109
H	0.611720	1.824164	-1.472526
H	-3.245282	-0.923687	3.161021
H	0.024720	1.762052	3.559771
H	-1.544240	0.146646	4.537421
H	0.053498	3.843912	2.461316
H	1.614139	3.033754	2.185108
H	2.759222	-4.988411	0.254826
H	0.185440	4.904788	0.198947
H	-1.525632	-4.795144	0.566465
H	-0.748950	-4.642860	-1.019963
H	-1.348272	-3.195517	-0.180179
H	6.382223	-1.388349	-2.299698
H	6.140406	-2.360762	-0.827512
H	5.676359	-3.020024	-2.404226

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	1.435803
S1	C17	1.803669
S1	N12	1.666897
S1	O9	1.442837
F2	C23	1.328589
F3	C23	1.327458
F4	C23	1.342348
F5	C30	1.354477
F6	C30	1.355283
O7	C19	1.340021
O7	C28	1.403711
O10	C26	1.342458
O10	C31	1.421661
O11	C27	1.312335
O11	C32	1.421101
N12	C21	1.372429
N12	H33	1.010396
N13	C27	1.358610
N13	C24	1.371199
N13	N15	1.344195
N14	C21	1.342525
N14	C24	1.317170
N15	C21	1.314773
N16	C29	1.353459
N16	C27	1.286683
C17	C19	1.401733
C17	C18	1.399500
C18	C23	1.519132
C18	C20	1.389741
C19	C22	1.388229
C20	H34	1.078214
C20	C25	1.382455
C22	H35	1.081685
C22	C25	1.379144
C24	C26	1.418542
C25	H36	1.081220
C26	C29	1.365785
C28	H38	1.096197
C28	C30	1.513415
C28	H37	1.095307
C29	H39	1.082835
C30	H40	1.092052
C31	H43	1.088311
C31	H42	1.093492
C31	H41	1.087489
C32	H46	1.089986
C32	H45	1.090044
C32	H44	1.085877

Total SCF energy

	Value	Units
Total Energy	-2165.59089804	Eh
Nuclear Repulsion	3876.21918941	Eh
Electronic Energy	-6041.81008745	Eh
One Electron Energy	-10693.38121857	Eh
Two Electron Energy	4651.57113112	Eh
Potential Energy	-4323.88171276	Eh
Kinetic Energy	2158.29081472	Eh
Virial Ratio	2.00338234
Dispersion correction	-0.026328389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.20369	-21.57289	1.63079
y	-15.43271	15.00835	-0.42436
z	5.59277	-3.58697	2.00580
μ [Debye]			6.65873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.59089804	Eh
Final Single Point Energy	-2165.61722643
Nuclear Repulsion	3876.21918941	Eh
Dispersion correction	-0.026328389	Eh

Report data

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