penoxsulam_CONF120_water

Title:	penoxsulam_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429698
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_CONF120_water
S	-1.622277	1.280880	-1.163739
F	-4.486664	-1.117777	1.527185
F	-4.387924	0.284781	-0.072456
F	-3.401559	-1.639403	-0.232749
F	2.876042	4.682294	1.050599
F	2.461072	3.381378	-0.655042
O	0.182175	2.427767	0.687290
O	-2.450417	0.323263	-1.858703
O	-1.866317	2.696788	-1.348864
O	0.028166	-4.120972	-0.019679
O	4.393637	-0.969296	-0.458221
N	-0.055909	1.025223	-1.693218
N	2.193864	-1.295166	-0.710519
N	0.031188	-1.255192	-1.018503
N	1.939374	-0.037213	-1.106793
N	3.493318	-3.027634	0.069216
C	-1.571800	0.885405	0.581706
C	-2.432075	-0.025789	1.217925
C	-0.546896	1.502862	1.318666
C	-2.187854	-0.373921	2.536187
C	0.640066	-0.090854	-1.272951
C	-0.315431	1.129483	2.639655
C	-3.670837	-0.624623	0.588697
C	1.037571	-2.016170	-0.642651
C	-1.121899	0.181212	3.226579
C	1.127266	-3.349682	-0.183892
C	3.397889	-1.812026	-0.347400
C	1.276499	3.028090	1.358496
C	2.374759	-3.789759	0.144301
C	1.882299	4.021664	0.398567
C	-0.650349	-4.489635	-1.220725
C	5.688171	-1.408208	-0.038341
H	0.498956	1.873764	-1.740072
H	-2.825443	-1.076047	3.050717
H	0.488002	1.571252	3.211197
H	-0.936250	-0.116537	4.249034
H	0.938017	3.564797	2.248663
H	2.021135	2.281359	1.651018
H	2.511849	-4.799436	0.510618
H	1.165893	4.747116	0.011917
H	0.031650	-4.960678	-1.931327
H	-1.131508	-3.633882	-1.695901
H	-1.416594	-5.207629	-0.937635
H	6.038962	-2.239816	-0.647110
H	6.342852	-0.553712	-0.177600
H	5.683142	-1.695691	1.011843

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	1.790398
S1	O9	1.448662
S1	N12	1.673086
S1	O8	1.444237
F2	C23	1.337735
F3	C23	1.333549
F4	C23	1.333065
F5	C30	1.359817
F6	C30	1.361997
O7	C19	1.336274
O7	C28	1.417198
O10	C31	1.427868
O10	C26	1.352729
O11	C27	1.309194
O11	C32	1.429951
N12	H33	1.014935
N12	C21	1.380809
N13	C27	1.359660
N13	C24	1.364356
N13	N15	1.343221
N14	C24	1.316495
N14	C21	1.338342
N15	C21	1.310987
N16	C29	1.355598
N16	C27	1.288557
C17	C19	1.405273
C17	C18	1.405390
C18	C20	1.385155
C18	C23	1.512964
C19	C22	1.392121
C20	H34	1.079000
C20	C25	1.386028
C22	H35	1.080428
C22	C25	1.376259
C24	C26	1.413067
C25	H36	1.080988
C26	C29	1.362944
C28	C30	1.508525
C28	H38	1.094376
C28	H37	1.093171
C29	H39	1.082788
C30	H40	1.090420
C31	H41	1.091769
C31	H42	1.090697
C31	H43	1.087560
C32	H45	1.085432
C32	H46	1.088833
C32	H44	1.088681

Solvation input


CPCM Dielectric	-0.06172045Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2165.62181010	Eh
Nuclear Repulsion	3934.71844723	Eh
Electronic Energy	-6100.34025733	Eh
One Electron Energy	-10811.57163500	Eh
Two Electron Energy	4711.23137767	Eh
Potential Energy	-4323.86554672	Eh
Kinetic Energy	2158.24373662	Eh
Virial Ratio	2.00341855
Dispersion correction	-0.027160130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.62678	-21.12728	3.49950
y	-14.69901	14.02606	-0.67296
z	6.45900	-3.02436	3.43464
μ [Debye]			12.58026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.6218101	Eh
Final Single Point Energy	-2165.64897023
CPCM Dielectric	-0.06172045	Eh
Nuclear Repulsion	3934.71844723	Eh
Dispersion correction	-0.027160130	Eh

Report data

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