epyrifenacil_CONF7_octanol

Title:	epyrifenacil_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364244
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_CONF7_octanol
Cl	4.739266	-2.107704	-0.943817
F	-0.082879	-3.519617	-1.263345
F	-5.595476	-2.150779	1.554872
F	-5.307078	-0.065486	2.040433
F	-5.791643	-0.653245	0.037914
O	3.616387	0.041616	0.570422
O	-0.686435	-2.371146	2.243276
O	-1.311593	-0.507246	-1.830835
O	2.410962	1.817454	-1.097867
O	-0.260515	3.883879	-2.197553
O	-0.239196	2.294842	-0.615959
N	-0.999179	-1.406234	0.225973
N	-2.775226	-1.628216	1.748354
N	2.431988	3.459554	0.509680
C	0.385195	-1.572838	-0.046313
C	-3.616771	-1.123486	0.788827
C	-1.442374	-1.843805	1.460990
C	-1.791733	-0.847702	-0.770631
C	-3.184813	-0.734574	-0.420250
C	1.303924	-0.654899	0.431018
C	0.815338	-2.648100	-0.798772
C	-3.205739	-2.042639	3.086764
C	2.650028	-0.807863	0.144834
C	-5.091969	-0.999289	1.111075
C	2.152340	-2.832810	-1.079323
C	3.064570	-1.906313	-0.605682
C	3.286601	1.295222	1.002652
C	2.696998	2.232166	0.140865
C	3.603160	1.690634	2.280826
C	3.332582	3.001137	2.666874
C	1.727000	2.708207	-1.944365
C	2.743944	3.842352	1.747268
C	0.301727	2.925270	-1.486475
C	-1.661643	4.155747	-2.010595
C	-2.523011	3.204998	-2.807547
H	-3.851111	-0.336696	-1.168841
H	0.951843	0.173981	1.031940
H	-4.005914	-1.412887	3.454173
H	-3.517137	-3.084763	3.095060
H	-2.375570	-1.922359	3.772577
H	2.475774	-3.682712	-1.665571
H	4.063739	0.987704	2.963671
H	3.571029	3.349070	3.661828
H	2.246199	3.663907	-2.048727
H	1.707258	2.230211	-2.926595
H	2.511250	4.868714	2.003797
H	-1.790383	5.178464	-2.361452
H	-1.911038	4.132438	-0.948995
H	-2.281150	3.245319	-3.869844
H	-2.424134	2.173674	-2.469638
H	-3.568789	3.492553	-2.693935

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	1.720320
F2	C21	1.334977
F3	C24	1.332818
F4	C24	1.334903
F5	C24	1.327013
O6	C27	1.366422
O6	C23	1.355208
O7	C17	1.208927
O8	C18	1.212632
O9	C28	1.337258
O9	C31	1.406344
O10	C34	1.439453
O10	C33	1.319348
O11	C33	1.203260
N12	C18	1.390439
N12	C17	1.383169
N12	C15	1.420700
N13	C22	1.465752
N13	C16	1.372459
N13	C17	1.380417
N14	C32	1.332469
N14	C28	1.308715
C15	C20	1.383662
C15	C21	1.381089
C16	C19	1.341532
C16	C24	1.515083
C18	C19	1.440915
C19	H36	1.078262
C20	C23	1.384664
C20	H37	1.082640
C21	C25	1.378550
C22	H40	1.083507
C22	H38	1.082523
C22	H39	1.087686
C23	C26	1.393453
C25	H41	1.081956
C25	C26	1.383798
C27	C29	1.374878
C27	C28	1.402916
C29	C30	1.392718
C29	H42	1.082830
C30	H43	1.080670
C30	C32	1.378337
C31	H44	1.092621
C31	C33	1.512674
C31	H45	1.092541
C32	H46	1.083223
C34	H48	1.090750
C34	H47	1.088864
C34	C35	1.510302
C35	H49	1.090228
C35	H51	1.090526
C35	H50	1.089765

Solvation input


CPCM Dielectric	-0.04345454Eh
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	-2285.32244274	Eh
Nuclear Repulsion	4187.79866732	Eh
Electronic Energy	-6473.12111006	Eh
One Electron Energy	-11476.45622560	Eh
Two Electron Energy	5003.33511554	Eh
Potential Energy	-4563.10137733	Eh
Kinetic Energy	2277.77893459	Eh
Virial Ratio	2.00331178
Dispersion correction	-0.030202012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.60050	-4.11459	-1.51410
y	30.45445	-29.04232	1.41213
z	-1.78095	2.96738	1.18644
μ [Debye]			6.06539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.32244274	Eh
Final Single Point Energy	-2285.35264475
CPCM Dielectric	-0.04345454	Eh
Nuclear Repulsion	4187.79866732	Eh
Dispersion correction	-0.030202012	Eh

Report data

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