penoxsulam_CONF64_gas

Title:	penoxsulam_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429742
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_CONF64_gas
S	-0.913987	0.982190	1.599026
F	-4.769098	-0.964618	0.013559
F	-3.108312	-1.703296	1.128924
F	-3.949377	0.250210	1.565671
F	1.841183	4.047713	0.478746
F	0.851482	5.759590	-0.470755
O	0.133164	2.309717	-0.702412
O	-1.048868	2.366662	1.992499
O	-1.421705	-0.092140	2.403824
O	0.220352	-4.047042	-1.215592
O	4.912377	-1.591066	-0.138687
N	0.725724	0.739387	1.440730
N	2.666136	-1.632815	0.011732
N	0.519259	-1.347651	0.316457
N	2.571728	-0.467806	0.673371
N	3.748057	-3.351173	-1.058859
C	-1.571183	0.820248	-0.073785
C	-2.698189	0.060125	-0.413025
C	-0.914576	1.548764	-1.068703
C	-3.073779	-0.026893	-1.747153
C	1.270333	-0.361176	0.821573
C	-1.300387	1.446810	-2.398501
C	-3.618151	-0.599187	0.598261
C	1.418640	-2.164799	-0.200583
C	-2.368765	0.643047	-2.732641
C	1.345887	-3.395700	-0.901862
C	3.803293	-2.236351	-0.421458
C	0.241260	3.629950	-1.189202
C	2.547547	-3.924110	-1.295632
C	0.660573	4.495826	-0.018759
C	-1.030648	-3.609096	-0.713161
C	6.124072	-2.186926	-0.580017
H	1.289562	1.578505	1.440915
H	-3.935795	-0.609995	-2.031144
H	-0.756385	1.985130	-3.164057
H	-2.670627	0.547489	-3.766446
H	0.991381	3.689121	-1.984375
H	-0.712190	3.996753	-1.580969
H	2.563524	-4.860442	-1.839136
H	-0.072834	4.505892	0.788146
H	-1.310784	-2.632113	-1.107671
H	-1.045917	-3.561294	0.375561
H	-1.752807	-4.350341	-1.047283
H	6.914516	-1.517572	-0.253605
H	6.268960	-3.172963	-0.138306
H	6.147996	-2.285310	-1.665621

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	1.445606
S1	C17	1.804558
S1	O9	1.435152
S1	N12	1.665132
F2	C23	1.341676
F3	C23	1.326874
F4	C23	1.329311
F5	C30	1.357261
F6	C30	1.355672
O7	C19	1.345726
O7	C28	1.411263
O10	C26	1.337723
O10	C31	1.417475
O11	C32	1.420572
O11	C27	1.313933
N12	H33	1.010956
N12	C21	1.375207
N13	C27	1.358321
N13	C24	1.372709
N13	N15	1.343103
N14	C21	1.338801
N14	C24	1.320586
N15	C21	1.314140
N16	C29	1.351126
N16	C27	1.285363
C17	C19	1.397043
C17	C18	1.401076
C18	C23	1.517802
C18	C20	1.388718
C19	C22	1.388383
C20	H34	1.078763
C20	C25	1.384576
C22	H35	1.082498
C22	C25	1.378084
C24	C26	1.418521
C25	H36	1.081205
C26	C29	1.370496
C28	C30	1.515091
C28	H37	1.094752
C28	H38	1.094117
C29	H39	1.082760
C30	H40	1.090451
C31	H43	1.087472
C31	H41	1.090234
C31	H42	1.089878
C32	H44	1.085993
C32	H45	1.090124
C32	H46	1.090315

Total SCF energy

	Value	Units
Total Energy	-2165.58847831	Eh
Nuclear Repulsion	3902.48597061	Eh
Electronic Energy	-6068.07444892	Eh
One Electron Energy	-10745.60386101	Eh
Two Electron Energy	4677.52941210	Eh
Potential Energy	-4323.87993339	Eh
Kinetic Energy	2158.29145508	Eh
Virial Ratio	2.00338093
Dispersion correction	-0.027855473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.64038	-19.03576	0.60462
y	-13.07389	12.91183	-0.16206
z	-17.42589	14.72586	-2.70003
μ [Debye]			7.04496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58847831	Eh
Final Single Point Energy	-2165.61633378
Nuclear Repulsion	3902.48597061	Eh
Dispersion correction	-0.027855473	Eh

Report data

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