penoxsulam_CONF90_octanol

Title:	penoxsulam_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429704
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_CONF90_octanol
S	-1.363191	1.257309	-1.187398
F	-4.648718	-1.319072	0.760130
F	-4.270879	0.087415	-0.795346
F	-3.080913	-1.721169	-0.624091
F	2.032427	5.215901	1.752073
F	1.954729	3.921001	-0.013046
O	-0.226019	2.627066	0.981914
O	-1.946006	0.235767	-2.023018
O	-1.606864	2.654904	-1.472946
O	0.225769	-4.132197	0.290169
O	4.504698	-1.624010	-1.849667
N	0.280335	1.070263	-1.273347
N	2.377750	-1.572846	-1.134215
N	0.294949	-1.202203	-0.597227
N	2.171092	-0.288785	-1.473922
N	3.571209	-3.527770	-0.951372
C	-1.759326	0.934587	0.528157
C	-2.710777	0.001866	0.970134
C	-1.030734	1.681105	1.468815
C	-2.841755	-0.233698	2.330198
C	0.915551	-0.137096	-1.123441
C	-1.158097	1.409673	2.827422
C	-3.666316	-0.739134	0.059656
C	1.239252	-2.120021	-0.612931
C	-2.052057	0.447408	3.242726
C	1.289684	-3.474937	-0.206583
C	3.517358	-2.291333	-1.305763
C	0.598981	3.385146	1.842289
C	2.483413	-4.109871	-0.394866
C	1.201231	4.467333	0.979989
C	-0.468038	-3.521272	1.375757
C	5.718009	-2.337213	-2.095745
H	0.838805	1.910323	-1.364192
H	-3.560520	-0.947663	2.701575
H	-0.572945	1.945799	3.561652
H	-2.154274	0.235369	4.298218
H	0.019402	3.862546	2.637502
H	1.381301	2.765178	2.292491
H	2.591532	-5.148873	-0.107592
H	0.455382	5.120302	0.524781
H	0.221867	-3.149049	2.136538
H	-1.090113	-4.296478	1.818992
H	-1.109022	-2.705718	1.042205
H	6.166293	-2.688231	-1.166702
H	5.550831	-3.182899	-2.762362
H	6.383534	-1.624093	-2.573565

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	N12	1.656367
S1	O9	1.447130
S1	C17	1.790028
S1	O8	1.442734
F2	C23	1.338695
F3	C23	1.334057
F4	C23	1.332141
F5	C30	1.359174
F6	C30	1.361013
O7	C19	1.333972
O7	C28	1.412641
O10	C31	1.425868
O10	C26	1.345611
O11	C27	1.309959
O11	C32	1.428753
N12	C21	1.372475
N12	H33	1.012839
N13	N15	1.344218
N13	C24	1.366497
N13	C27	1.358072
N14	C21	1.340336
N14	C24	1.316945
N15	C21	1.312337
N16	C29	1.353455
N16	C27	1.287350
C17	C19	1.404626
C17	C18	1.403770
C18	C23	1.513640
C18	C20	1.386514
C19	C22	1.391298
C20	H34	1.079023
C20	C25	1.385726
C22	H35	1.081170
C22	C25	1.377533
C24	C26	1.415436
C25	H36	1.081421
C26	C29	1.365130
C28	H38	1.095019
C28	C30	1.509104
C28	H37	1.093703
C29	H39	1.083393
C30	H40	1.090813
C31	H43	1.089608
C31	H42	1.088292
C31	H41	1.092386
C32	H44	1.089630
C32	H45	1.089730
C32	H46	1.086175

Solvation input


CPCM Dielectric	-0.05018717Eh
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	-2165.62446783	Eh
Nuclear Repulsion	3876.36471563	Eh
Electronic Energy	-6041.98918346	Eh
One Electron Energy	-10694.67562562	Eh
Two Electron Energy	4652.68644216	Eh
Potential Energy	-4323.87343712	Eh
Kinetic Energy	2158.24896929	Eh
Virial Ratio	2.00341735
Dispersion correction	-0.026632301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.21609	-20.07734	2.13875
y	-13.01898	12.97951	-0.03946
z	11.65448	-7.45881	4.19567
μ [Debye]			11.97063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62446783	Eh
Final Single Point Energy	-2165.65110013
CPCM Dielectric	-0.05018717	Eh
Nuclear Repulsion	3876.36471563	Eh
Dispersion correction	-0.026632301	Eh

Report data

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