epyrifenacil_CONF6_octanol

Title:	epyrifenacil_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364245
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_CONF6_octanol
Cl	4.937273	-2.287929	-0.598072
F	0.116581	-3.691007	-0.985469
F	-5.514945	-0.524308	-0.742548
F	-5.578192	-1.880507	0.913874
F	-5.316177	0.235076	1.250077
O	3.766389	0.037729	0.585914
O	-0.817361	-2.116867	2.304484
O	-0.838011	-0.668188	-1.981145
O	2.261447	1.588732	-1.133066
O	-0.572624	3.595328	-1.867507
O	-0.306587	2.077214	-0.242182
N	-0.838844	-1.395815	0.166444
N	-2.794719	-1.367567	1.463989
N	2.446057	3.402430	0.258609
C	0.555978	-1.643949	0.064744
C	-3.486117	-0.958001	0.350679
C	-1.448227	-1.664924	1.377201
C	-1.467488	-0.898307	-0.970639
C	-2.888727	-0.720598	-0.826193
C	1.463671	-0.695525	0.497203
C	1.006352	-2.795698	-0.550731
C	-3.420105	-1.580003	2.772258
C	2.816429	-0.873217	0.264551
C	-4.987548	-0.780058	0.448849
C	2.352446	-3.022029	-0.741997
C	3.252815	-2.050721	-0.338673
C	3.432332	1.328856	0.882080
C	2.704535	2.145052	0.000518
C	3.891038	1.886345	2.053852
C	3.625499	3.226708	2.317736
C	1.390845	2.351167	-1.934753
C	2.896488	3.939948	1.390663
C	0.084728	2.648573	-1.227447
C	-1.863727	4.000737	-1.375523
C	-2.965275	3.068683	-1.818139
H	-3.437089	-0.402757	-1.698152
H	1.093254	0.192759	0.990649
H	-4.119969	-0.785051	2.999502
H	-3.915662	-2.546008	2.823622
H	-2.650665	-1.551267	3.533541
H	2.692214	-3.931487	-1.219512
H	4.456695	1.280380	2.750449
H	3.973800	3.694537	3.227428
H	1.856018	3.275946	-2.281604
H	1.178021	1.734800	-2.811086
H	2.661819	4.984976	1.552024
H	-2.009930	4.994682	-1.794835
H	-1.833730	4.097711	-0.289409
H	-3.924687	3.487096	-1.510546
H	-2.983999	2.959192	-2.902734
H	-2.877345	2.080399	-1.368539

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	1.720742
F2	C21	1.335016
F3	C24	1.327774
F4	C24	1.332703
F5	C24	1.334339
O6	C27	1.366132
O6	C23	1.354814
O7	C17	1.209173
O8	C18	1.212567
O9	C28	1.338220
O9	C31	1.407820
O10	C34	1.439914
O10	C33	1.318383
O11	C33	1.204295
N12	C18	1.391282
N12	C17	1.381919
N12	C15	1.420367
N13	C22	1.465539
N13	C16	1.373038
N13	C17	1.381664
N14	C32	1.331676
N14	C28	1.309359
C15	C20	1.382185
C15	C21	1.381366
C16	C19	1.340993
C16	C24	1.515122
C18	C19	1.439571
C19	H36	1.077978
C20	C23	1.384072
C20	H37	1.081548
C21	C25	1.378324
C22	H40	1.082781
C22	H38	1.083235
C22	H39	1.086913
C23	C26	1.393136
C25	H41	1.081932
C25	C26	1.384476
C27	C29	1.376319
C27	C28	1.404641
C29	C30	1.391660
C29	H42	1.082778
C30	H43	1.080610
C30	C32	1.378272
C31	H44	1.091745
C31	C33	1.514818
C31	H45	1.092319
C32	H46	1.083139
C34	H48	1.090847
C34	H47	1.088634
C34	C35	1.509318
C35	H49	1.090942
C35	H50	1.090268
C35	H51	1.089301

Solvation input


CPCM Dielectric	-0.04008805Eh
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	-2285.32037311	Eh
Nuclear Repulsion	4244.31971564	Eh
Electronic Energy	-6529.64008875	Eh
One Electron Energy	-11589.17837771	Eh
Two Electron Energy	5059.53828896	Eh
Potential Energy	-4563.10576463	Eh
Kinetic Energy	2277.78539152	Eh
Virial Ratio	2.00330803
Dispersion correction	-0.032036256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29639	-1.44487	-1.74126
y	30.76779	-29.04113	1.72667
z	2.05963	-1.10366	0.95597
μ [Debye]			6.68993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.32037311	Eh
Final Single Point Energy	-2285.35240937
CPCM Dielectric	-0.04008805	Eh
Nuclear Repulsion	4244.31971564	Eh
Dispersion correction	-0.032036256	Eh

Report data

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