epyrifenacil_CONF17_octanol

Title:	epyrifenacil_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364267
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H16ClF4N3O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
epyrifenacil_CONF17_octanol
Cl	4.999109	-2.211991	-0.706819
F	0.215515	-3.733027	-1.114213
F	-5.594665	-1.754987	0.609749
F	-5.158557	0.114683	1.597864
F	-5.338046	0.039675	-0.531707
O	3.776035	0.024094	0.597397
O	-0.771592	-2.351401	2.211586
O	-0.785357	-0.656503	-1.980277
O	2.244803	1.607347	-1.061055
O	-0.779623	3.321855	-1.822977
O	-0.324943	1.931480	-0.133161
N	-0.789651	-1.489333	0.128684
N	-2.745468	-1.521747	1.429707
N	2.369225	3.364569	0.410076
C	0.608570	-1.719845	0.018174
C	-3.406015	-0.921610	0.385607
C	-1.400009	-1.826260	1.322044
C	-1.406739	-0.896048	-0.966920
C	-2.804487	-0.612428	-0.772272
C	1.495610	-0.769206	0.487768
C	1.083357	-2.832192	-0.648050
C	-3.391656	-1.836755	2.706821
C	2.850371	-0.898322	0.239787
C	-4.886982	-0.626937	0.524517
C	2.434168	-3.011725	-0.858730
C	3.312287	-2.034712	-0.420760
C	3.403696	1.291081	0.950985
C	2.660615	2.126325	0.100525
C	3.836501	1.806095	2.151571
C	3.534161	3.126263	2.471873
C	1.339125	2.360404	-1.830593
C	2.797044	3.861912	1.569131
C	-0.002281	2.503607	-1.142524
C	-2.118366	3.539139	-1.337406
C	-2.787912	4.526992	-2.257227
H	-3.332199	-0.153808	-1.592561
H	1.104166	0.086927	1.019964
H	-2.702798	-2.415813	3.308623
H	-3.635701	-0.931081	3.255827
H	-4.280696	-2.442066	2.557443
H	2.794551	-3.889216	-1.379157
H	4.411283	1.183318	2.825473
H	3.861159	3.561784	3.405220
H	1.735205	3.344239	-2.091675
H	1.199702	1.800728	-2.757741
H	2.534811	4.892836	1.773508
H	-2.076079	3.922743	-0.316220
H	-2.657411	2.589476	-1.321931
H	-2.858093	4.148306	-3.277227
H	-3.801508	4.711149	-1.900588
H	-2.263287	5.482678	-2.274102

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.720066
F2	C21	1.334901
F3	C24	1.334382
F4	C24	1.332602
F5	C24	1.327946
O6	C27	1.367083
O6	C23	1.354839
O7	C17	1.209118
O8	C18	1.212596
O9	C28	1.338471
O9	C31	1.406960
O10	C34	1.440564
O10	C33	1.317880
O11	C33	1.204265
N12	C17	1.382087
N12	C18	1.390371
N12	C15	1.421397
N13	C22	1.465541
N13	C17	1.383683
N13	C16	1.373547
N14	C32	1.331836
N14	C28	1.309190
C15	C20	1.382416
C15	C21	1.380794
C16	C24	1.516374
C16	C19	1.340937
C18	C19	1.439454
C19	H36	1.077816
C20	C23	1.383309
C20	H37	1.081399
C21	C25	1.378879
C22	H38	1.082589
C22	H39	1.086835
C22	H40	1.085867
C23	C26	1.393223
C25	H41	1.081994
C25	C26	1.384726
C27	C29	1.376214
C27	C28	1.404665
C29	C30	1.391706
C29	H42	1.082760
C30	H43	1.080622
C30	C32	1.378210
C31	H44	1.092234
C31	C33	1.514370
C31	H45	1.091915
C32	H46	1.083208
C34	H47	1.091678
C34	H48	1.092094
C34	C35	1.506724
C35	H51	1.090345
C35	H49	1.090288
C35	H50	1.090175

Solvation input


CPCM Dielectric	-0.03978694Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.32146939	Eh
Nuclear Repulsion	4236.52192399	Eh
Electronic Energy	-6521.84339338	Eh
One Electron Energy	-11573.46064582	Eh
Two Electron Energy	5051.61725244	Eh
Potential Energy	-4563.09316218	Eh
Kinetic Energy	2277.77169279	Eh
Virial Ratio	2.00331454
Dispersion correction	-0.031431571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09177	-0.73740	-1.82917
y	32.27561	-30.61309	1.66251
z	1.33628	-0.36388	0.97240
μ [Debye]			6.75151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.32146939	Eh
Final Single Point Energy	-2285.35290096
CPCM Dielectric	-0.03978694	Eh
Nuclear Repulsion	4236.52192399	Eh
Dispersion correction	-0.031431571	Eh

Report data

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