epyrifenacil_CONF26_octanol

Title:	epyrifenacil_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364258
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_CONF26_octanol
Cl	4.941202	-2.208732	0.689439
F	0.232207	-3.941551	0.311737
F	-5.577995	-2.006885	-0.970924
F	-5.286814	0.131879	-1.088415
F	-5.075248	-1.083216	-2.837755
O	3.754079	0.163766	-0.367494
O	-1.175070	-1.054454	1.497567
O	-0.332714	-2.124986	-2.815446
O	2.410613	1.691640	1.418243
O	-0.430224	3.413002	2.684183
O	-0.268976	1.978796	0.968276
N	-0.764229	-1.578539	-0.659349
N	-2.945920	-1.098999	0.070587
N	2.332159	3.470369	-0.037521
C	0.612791	-1.724605	-0.340086
C	-3.372482	-1.242400	-1.226704
C	-1.605990	-1.228411	0.381015
C	-1.144880	-1.793936	-1.979191
C	-2.546973	-1.574529	-2.229981
C	1.486440	-0.668584	-0.531187
C	1.083451	-2.927161	0.146748
C	-3.822524	-0.715182	1.181748
C	2.826148	-0.810759	-0.211165
C	-4.842515	-1.044349	-1.531339
C	2.413459	-3.096050	0.466117
C	3.277709	-2.030685	0.289670
C	3.355116	1.428542	-0.699881
C	2.683218	2.237345	0.227653
C	3.660019	1.954774	-1.932487
C	3.297314	3.270735	-2.208612
C	1.658552	2.454269	2.330542
C	2.633013	3.980851	-1.231618
C	0.216622	2.580282	1.890254
C	-1.853659	3.557480	2.521542
C	-2.603795	2.465739	3.248860
H	-2.891351	-1.694074	-3.244828
H	1.101047	0.255529	-0.941632
H	-3.919776	0.366471	1.246515
H	-4.800164	-1.171825	1.088263
H	-3.394978	-1.083963	2.105975
H	2.766522	-4.043905	0.849313
H	4.180356	1.349155	-2.663813
H	3.522419	3.721679	-3.164518
H	1.685886	1.903182	3.273080
H	2.093847	3.440070	2.508659
H	2.325765	5.005123	-1.404357
H	-2.110923	3.585232	1.462022
H	-2.081463	4.533695	2.946290
H	-3.675763	2.632370	3.136415
H	-2.375873	1.476392	2.852163
H	-2.377356	2.471604	4.315506

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	1.720094
F2	C21	1.334475
F3	C24	1.334718
F4	C24	1.333077
F5	C24	1.327553
O6	C27	1.367227
O6	C23	1.354693
O7	C17	1.209397
O8	C18	1.211829
O9	C28	1.337764
O9	C31	1.406943
O10	C34	1.439963
O10	C33	1.319907
O11	C33	1.203177
N12	C17	1.383296
N12	C18	1.390422
N12	C15	1.421073
N13	C17	1.381494
N13	C16	1.373129
N13	C22	1.466434
N14	C28	1.309163
N14	C32	1.333031
C15	C21	1.380098
C15	C20	1.383822
C16	C19	1.341022
C16	C24	1.514273
C18	C19	1.441145
C19	H36	1.078333
C20	C23	1.384719
C20	H37	1.082117
C21	C25	1.378202
C22	H38	1.087946
C22	H40	1.083047
C22	H39	1.083071
C23	C26	1.393902
C25	H41	1.081629
C25	C26	1.383136
C27	C28	1.402116
C27	C29	1.374483
C29	C30	1.392678
C29	H42	1.082757
C30	H43	1.080638
C30	C32	1.378433
C31	H44	1.092164
C31	C33	1.512909
C31	H45	1.092250
C32	H46	1.083224
C34	H47	1.090659
C34	H48	1.088715
C34	C35	1.511156
C35	H51	1.090432
C35	H49	1.090654
C35	H50	1.090011

Solvation input


CPCM Dielectric	-0.04413972Eh
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	-2285.32206994	Eh
Nuclear Repulsion	4196.69047391	Eh
Electronic Energy	-6482.01254385	Eh
One Electron Energy	-11493.88977387	Eh
Two Electron Energy	5011.87723002	Eh
Potential Energy	-4563.10111965	Eh
Kinetic Energy	2277.77904971	Eh
Virial Ratio	2.00331157
Dispersion correction	-0.030655595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35926	-0.53903	-1.89829
y	31.72168	-29.77489	1.94679
z	17.23697	-16.54581	0.69116
μ [Debye]			7.13118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.32206994	Eh
Final Single Point Energy	-2285.35272553
CPCM Dielectric	-0.04413972	Eh
Nuclear Repulsion	4196.69047391	Eh
Dispersion correction	-0.030655595	Eh

Report data

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