penoxsulam_CONF88_octanol

Title:	penoxsulam_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429705
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_CONF88_octanol
S	-1.366260	1.255547	-1.188485
F	-4.559718	-1.446404	0.771441
F	-4.294977	-0.004830	-0.777832
F	-2.992211	-1.736126	-0.637323
F	2.001713	5.242670	1.781472
F	2.057008	3.838017	0.105967
O	-0.262219	2.661689	0.976845
O	-1.960075	0.242735	-2.026582
O	-1.589695	2.655019	-1.480686
O	0.203198	-4.157061	0.312200
O	4.450785	-1.687131	-1.928563
N	0.274782	1.046264	-1.255091
N	2.341683	-1.621589	-1.168470
N	0.276492	-1.229888	-0.580430
N	2.139473	-0.336588	-1.504846
N	3.524017	-3.586535	-1.014007
C	-1.777466	0.946002	0.525677
C	-2.712700	-0.002953	0.969526
C	-1.079428	1.725311	1.464236
C	-2.870785	-0.206164	2.332067
C	0.895313	-0.171085	-1.122158
C	-1.246289	1.495342	2.826339
C	-3.626906	-0.798617	0.061889
C	1.211272	-2.157279	-0.619014
C	-2.130056	0.525816	3.245343
C	1.261643	-3.512829	-0.214030
C	3.471214	-2.349255	-1.365978
C	0.514293	3.454862	1.851966
C	2.444105	-4.158678	-0.432210
C	1.225293	4.463354	0.982355
C	-0.396022	-3.572855	1.464638
C	5.661323	-2.400116	-2.187148
H	0.844359	1.876546	-1.366085
H	-3.577037	-0.931141	2.705253
H	-0.697072	2.067111	3.561218
H	-2.260466	0.344210	4.303366
H	-0.116240	3.995344	2.563901
H	1.237019	2.846630	2.405950
H	2.548717	-5.199377	-0.149554
H	0.545245	5.100680	0.415640
H	-1.003561	-2.703103	1.214430
H	0.353466	-3.286211	2.205464
H	-1.041152	-4.334453	1.897863
H	6.324235	-1.684239	-2.664360
H	6.115360	-2.758046	-1.263611
H	5.489003	-3.240946	-2.858619

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	1.442502
S1	N12	1.655673
S1	O9	1.447006
S1	C17	1.789765
F2	C23	1.339115
F3	C23	1.334746
F4	C23	1.330661
F5	C30	1.359687
F6	C30	1.360460
O7	C19	1.334985
O7	C28	1.413482
O10	C31	1.424245
O10	C26	1.346202
O11	C27	1.309377
O11	C32	1.428501
N12	H33	1.012969
N12	C21	1.372832
N13	N15	1.343602
N13	C27	1.358068
N13	C24	1.366270
N14	C21	1.340698
N14	C24	1.317329
N15	C21	1.312164
N16	C29	1.353531
N16	C27	1.287452
C17	C19	1.405515
C17	C18	1.404343
C18	C20	1.386652
C18	C23	1.514153
C19	C22	1.391421
C20	H34	1.078727
C20	C25	1.385116
C22	H35	1.081021
C22	C25	1.377167
C24	C26	1.415650
C25	H36	1.081388
C26	C29	1.364896
C28	H38	1.095070
C28	C30	1.509570
C28	H37	1.093867
C29	H39	1.083463
C30	H40	1.090787
C31	H43	1.088075
C31	H41	1.090035
C31	H42	1.092117
C32	H44	1.086123
C32	H46	1.089753
C32	H45	1.089580

Solvation input


CPCM Dielectric	-0.05013839Eh
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	-2165.62500488	Eh
Nuclear Repulsion	3870.53543345	Eh
Electronic Energy	-6036.16043833	Eh
One Electron Energy	-10683.13340897	Eh
Two Electron Energy	4646.97297064	Eh
Potential Energy	-4323.87264133	Eh
Kinetic Energy	2158.24763645	Eh
Virial Ratio	2.00341822
Dispersion correction	-0.026382955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.75711	-19.64510	2.11200
y	-12.57364	12.60177	0.02814
z	11.44873	-7.34122	4.10751
μ [Debye]			11.73997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62500488	Eh
Final Single Point Energy	-2165.65138784
CPCM Dielectric	-0.05013839	Eh
Nuclear Repulsion	3870.53543345	Eh
Dispersion correction	-0.026382955	Eh

Report data

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