penoxsulam_CONF61_octanol

Title:	penoxsulam_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429716
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_CONF61_octanol
S	-2.454205	-0.106343	0.604176
F	-2.616889	1.949863	-3.515714
F	-2.116681	-0.020747	-2.879470
F	-3.817806	1.022244	-2.018973
F	1.916617	1.318155	1.950729
F	2.118419	1.728727	4.092171
O	-0.891332	1.637568	2.161417
O	-3.379221	0.306064	1.637117
O	-2.916655	-0.928645	-0.487155
O	3.675837	-2.736128	1.772881
O	1.378962	-1.384878	-2.912867
N	-1.272600	-0.989993	1.377594
N	1.327409	-1.658888	-0.686291
N	0.948847	-1.786543	1.460758
N	0.057466	-1.248290	-0.549502
N	3.260096	-2.151726	-1.820681
C	-1.601195	1.333867	-0.038444
C	-1.665175	1.762450	-1.375930
C	-0.822133	2.048764	0.887003
C	-0.897508	2.845610	-1.770393
C	-0.101400	-1.348576	0.748737
C	-0.049872	3.125538	0.461709
C	-2.558059	1.156497	-2.438564
C	1.855369	-1.981659	0.524799
C	-0.089044	3.506266	-0.859445
C	3.197414	-2.431862	0.561820
C	2.042361	-1.746389	-1.840597
C	0.018709	2.080460	3.150303
C	3.843282	-2.494883	-0.641042
C	1.273765	1.232555	3.147900
C	5.020340	-3.175150	1.850755
C	2.078444	-1.419650	-4.156989
H	-1.210588	-0.861524	2.381952
H	-0.919310	3.198661	-2.789493
H	0.573433	3.680965	1.146505
H	0.510644	4.343503	-1.189246
H	0.260740	3.141688	3.062239
H	-0.492194	1.940014	4.102912
H	4.871416	-2.823496	-0.716017
H	1.087594	0.178790	3.357779
H	5.219733	-3.370515	2.901881
H	5.716295	-2.409978	1.495045
H	5.178985	-4.096538	1.283510
H	2.924117	-0.731450	-4.154238
H	2.428915	-2.425393	-4.389092
H	1.357913	-1.104887	-4.906644

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	1.792984
S1	N12	1.665894
S1	O8	1.446617
S1	O9	1.442582
F2	C23	1.339083
F3	C23	1.332335
F4	C23	1.334557
F5	C30	1.361545
F6	C30	1.360616
O7	C19	1.340896
O7	C28	1.414999
O10	C26	1.337212
O10	C31	1.416507
O11	C27	1.311698
O11	C32	1.427699
N12	H33	1.014438
N12	C21	1.376863
N13	C27	1.360601
N13	C24	1.360023
N13	N15	1.341662
N14	C24	1.317525
N14	C21	1.342314
N15	C21	1.311762
N16	C29	1.359930
N16	C27	1.283578
C17	C19	1.405157
C17	C18	1.405932
C18	C20	1.384973
C18	C23	1.514468
C19	C22	1.391655
C20	C25	1.385607
C20	H34	1.078742
C22	H35	1.079793
C22	C25	1.375477
C24	C26	1.416029
C25	H36	1.081370
C26	C29	1.366746
C28	H37	1.092034
C28	H38	1.090051
C28	C30	1.514633
C29	H39	1.081974
C30	H40	1.090472
C31	H43	1.093568
C31	H42	1.093788
C31	H41	1.087562
C32	H44	1.090316
C32	H46	1.086381
C32	H45	1.090055

Solvation input


CPCM Dielectric	-0.05418712Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2165.62597201	Eh
Nuclear Repulsion	3964.01841260	Eh
Electronic Energy	-6129.64438461	Eh
One Electron Energy	-10870.66642971	Eh
Two Electron Energy	4741.02204511	Eh
Potential Energy	-4323.85824130	Eh
Kinetic Energy	2158.23226929	Eh
Virial Ratio	2.00342581
Dispersion correction	-0.027386890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.55245	-25.10528	4.44717
y	-6.96697	8.46226	1.49529
z	3.94557	-3.29259	0.65298
μ [Debye]			12.04062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62597201	Eh
Final Single Point Energy	-2165.6533589
CPCM Dielectric	-0.05418712	Eh
Nuclear Repulsion	3964.0184126	Eh
Dispersion correction	-0.027386890	Eh

Report data

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