epyrifenacil_CONF74_water

Title:	epyrifenacil_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364209
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_CONF74_water
Cl	4.483810	-1.460676	-1.292641
F	-0.387494	-2.690984	-1.543711
F	-5.376983	-0.958560	2.793756
F	-5.633491	0.594618	1.343215
F	-5.972295	-1.442536	0.773174
O	3.549220	0.226114	0.842102
O	-1.076837	-3.021733	1.421060
O	-1.166278	1.111099	-0.437116
O	2.319938	2.112813	-0.677532
O	1.185807	1.029206	-2.684492
O	0.518873	2.973534	-3.570552
N	-1.130229	-0.978555	0.457998
N	-3.074397	-1.941730	1.367652
N	2.444835	3.675740	1.007031
C	0.233720	-1.131946	0.090469
C	-3.738193	-0.768484	1.110349
C	-1.724309	-2.046957	1.107903
C	-1.763831	0.215334	0.126528
C	-3.146197	0.279607	0.518635
C	1.222919	-0.400452	0.721917
C	0.574374	-1.990418	-0.939215
C	-3.684235	-3.115324	2.004155
C	2.534943	-0.492610	0.289373
C	-5.195047	-0.646862	1.510893
C	1.879222	-2.129922	-1.357950
C	2.855812	-1.360859	-0.748707
C	3.278592	1.471346	1.347564
C	2.668533	2.464647	0.562729
C	3.667411	1.791527	2.625401
C	3.445350	3.086060	3.090519
C	1.571438	3.021956	-1.454014
C	2.825641	3.982695	2.249581
C	1.040155	2.334660	-2.687310
C	0.716241	0.282640	-3.826887
C	-0.776210	0.052377	-3.803540
H	-3.672329	1.198288	0.315165
H	0.957683	0.257657	1.540304
H	-4.733386	-3.196672	1.750971
H	-3.204720	-4.009126	1.621095
H	-3.563913	-3.084786	3.085029
H	2.123651	-2.806064	-2.166055
H	4.144195	1.045436	3.248023
H	3.742674	3.377661	4.087308
H	0.714936	3.418728	-0.901413
H	2.177692	3.873643	-1.772482
H	2.629105	4.997483	2.571033
H	1.252381	-0.662266	-3.765730
H	1.026395	0.783160	-4.744863
H	-1.094388	-0.475725	-2.906507
H	-1.343371	0.978513	-3.880667
H	-1.039949	-0.568281	-4.660395

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	1.719362
F2	C21	1.334690
F3	C24	1.332664
F4	C24	1.327261
F5	C24	1.334706
O6	C23	1.360453
O6	C27	1.370888
O7	C17	1.211394
O8	C18	1.215384
O9	C28	1.335497
O9	C31	1.410573
O10	C34	1.443232
O10	C33	1.313557
O11	C33	1.208309
N12	C17	1.384482
N12	C15	1.420902
N12	C18	1.391652
N13	C22	1.467774
N13	C17	1.378869
N13	C16	1.372347
N14	C28	1.309271
N14	C32	1.335352
C15	C21	1.383209
C15	C20	1.382868
C16	C19	1.341298
C16	C24	1.515800
C18	C19	1.438337
C19	H36	1.078049
C20	C23	1.384556
C20	H37	1.083150
C21	C25	1.377472
C22	H40	1.087979
C22	H38	1.082330
C22	H39	1.084229
C23	C26	1.390835
C25	H41	1.081641
C25	C26	1.384328
C27	C29	1.373522
C27	C28	1.405270
C29	H42	1.082420
C29	C30	1.393363
C30	H43	1.080287
C30	C32	1.376652
C31	H44	1.093797
C31	H45	1.092857
C31	C33	1.508528
C32	H46	1.082475
C34	H47	1.088133
C34	H48	1.090594
C34	C35	1.510290
C35	H51	1.090401
C35	H50	1.088737
C35	H49	1.088484

Solvation input


CPCM Dielectric	-0.05549140Eh
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	-2285.31122172	Eh
Nuclear Repulsion	4250.48884175	Eh
Electronic Energy	-6535.80006347	Eh
One Electron Energy	-11600.53027900	Eh
Two Electron Energy	5064.73021553	Eh
Potential Energy	-4563.05170349	Eh
Kinetic Energy	2277.74048177	Eh
Virial Ratio	2.00332379
Dispersion correction	-0.033570935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.41691	-11.83888	-1.42197
y	10.84739	-12.01828	-1.17089
z	-7.61575	9.70226	2.08652
μ [Debye]			7.07449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31122172	Eh
Final Single Point Energy	-2285.34479265
CPCM Dielectric	-0.0554914	Eh
Nuclear Repulsion	4250.48884175	Eh
Dispersion correction	-0.033570935	Eh

Report data

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