epyrifenacil_CONF10_water

Title:	epyrifenacil_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364238
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_CONF10_water
Cl	5.016326	-2.192428	-0.671571
F	0.233337	-3.690189	-1.162418
F	-5.599026	-1.068218	0.977835
F	-4.723683	0.828360	1.520493
F	-5.225110	0.412084	-0.520158
O	3.784652	0.039682	0.634090
O	-0.820799	-2.366139	2.128388
O	-0.738635	-0.600635	-2.031867
O	2.246205	1.634787	-1.010570
O	-0.963839	2.910457	-1.867909
O	-0.268816	1.985595	0.049756
N	-0.778793	-1.433979	0.076054
N	-2.709235	-1.313770	1.405925
N	2.429303	3.407664	0.446387
C	0.617537	-1.685311	-0.013696
C	-3.340136	-0.670742	0.368482
C	-1.407290	-1.751370	1.264972
C	-1.372636	-0.816167	-1.016929
C	-2.747571	-0.447843	-0.813908
C	1.502348	-0.745961	0.483944
C	1.097477	-2.795981	-0.678237
C	-3.384575	-1.670546	2.658718
C	2.859453	-0.877766	0.255185
C	-4.738840	-0.129011	0.589842
C	2.451136	-2.980638	-0.866963
C	3.326170	-2.010205	-0.408665
C	3.421503	1.313575	0.988876
C	2.683003	2.158862	0.144235
C	3.877139	1.822502	2.183815
C	3.606155	3.149336	2.501712
C	1.287566	2.342241	-1.761470
C	2.881743	3.898160	1.600006
C	-0.058623	2.381994	-1.069355
C	-2.318451	3.071967	-1.394897
C	-3.243505	2.983832	-2.579648
H	-3.248044	0.056214	-1.625325
H	1.108861	0.103695	1.024711
H	-4.021125	-2.541384	2.522728
H	-2.634676	-1.904693	3.402919
H	-3.960972	-0.837815	3.043935
H	2.816704	-3.856202	-1.386675
H	4.445997	1.191335	2.854456
H	3.949930	3.580985	3.430404
H	1.607061	3.361977	-1.989654
H	1.195103	1.807757	-2.707376
H	2.652452	4.937078	1.800560
H	-2.387922	4.043942	-0.904078
H	-2.559597	2.304501	-0.660867
H	-3.177249	2.009365	-3.064375
H	-4.269339	3.117088	-2.236712
H	-3.036087	3.756522	-3.319770

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	1.720160
F2	C21	1.334458
F3	C24	1.331378
F4	C24	1.335253
F5	C24	1.327156
O6	C27	1.371333
O6	C23	1.356935
O7	C17	1.211363
O8	C18	1.215940
O9	C28	1.341276
O9	C31	1.408308
O10	C34	1.443883
O10	C33	1.317717
O11	C33	1.205704
N12	C18	1.388868
N12	C17	1.381764
N12	C15	1.421605
N13	C22	1.467264
N13	C17	1.380733
N13	C16	1.373976
N14	C32	1.332713
N14	C28	1.309643
C15	C20	1.383082
C15	C21	1.380415
C16	C19	1.341217
C16	C24	1.516194
C18	C19	1.437820
C19	H36	1.078399
C20	C23	1.382547
C20	H37	1.081285
C21	C25	1.379169
C22	H39	1.082131
C22	H40	1.083544
C22	H38	1.087220
C23	C26	1.393176
C25	H41	1.081828
C25	C26	1.384724
C27	C29	1.376405
C27	C28	1.404746
C29	C30	1.391035
C29	H42	1.082465
C30	H43	1.080264
C30	C32	1.377891
C31	H44	1.092706
C31	C33	1.514209
C31	H45	1.090395
C32	H46	1.082657
C34	H47	1.091084
C34	H48	1.089016
C34	C35	1.505698
C35	H49	1.090383
C35	H50	1.089815
C35	H51	1.089887

Solvation input


CPCM Dielectric	-0.04938714Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.31049200	Eh
Nuclear Repulsion	4289.88562424	Eh
Electronic Energy	-6575.19611625	Eh
One Electron Energy	-11679.92530866	Eh
Two Electron Energy	5104.72919241	Eh
Potential Energy	-4563.05676954	Eh
Kinetic Energy	2277.74627754	Eh
Virial Ratio	2.00332092
Dispersion correction	-0.033587033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.23725	1.07536	-2.16189
y	25.65152	-24.12982	1.52171
z	0.01520	0.90620	0.92140
μ [Debye]			7.11628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.310492	Eh
Final Single Point Energy	-2285.34407903
CPCM Dielectric	-0.04938714	Eh
Nuclear Repulsion	4289.88562424	Eh
Dispersion correction	-0.033587033	Eh

Report data

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