epyrifenacil_CONF13_water

Title:	epyrifenacil_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364233
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_CONF13_water
Cl	4.955495	-2.160865	-0.657333
F	0.141283	-3.567213	-1.087275
F	-5.644788	-1.703070	0.605460
F	-5.200279	0.142470	1.640379
F	-5.385115	0.116609	-0.492668
O	3.790462	0.059817	0.717496
O	-0.798848	-2.170644	2.283505
O	-0.812948	-0.502336	-1.922401
O	2.440394	1.707430	-1.002992
O	-0.660616	2.991495	-2.164585
O	-0.138634	2.113418	-0.168246
N	-0.819206	-1.344695	0.183171
N	-2.796063	-1.474615	1.444893
N	2.580699	3.472925	0.471412
C	0.577934	-1.581357	0.073878
C	-3.454781	-0.859715	0.409532
C	-1.435479	-1.695505	1.369096
C	-1.441870	-0.764333	-0.914973
C	-2.843900	-0.509513	-0.732161
C	1.484636	-0.659790	0.565727
C	1.029927	-2.693784	-0.608683
C	-3.428509	-1.837787	2.718295
C	2.837395	-0.822509	0.323603
C	-4.936037	-0.573834	0.547914
C	2.375439	-2.900478	-0.824434
C	3.273596	-1.953198	-0.363984
C	3.460969	1.343763	1.066685
C	2.809580	2.217054	0.180892
C	3.862121	1.830031	2.289163
C	3.619541	3.165573	2.595340
C	1.574403	2.448798	-1.830100
C	2.978368	3.941716	1.654574
C	0.168644	2.490910	-1.270596
C	-2.072171	3.075330	-1.872508
C	-2.842469	2.603217	-3.078965
H	-3.370120	-0.034404	-1.544472
H	1.117127	0.193843	1.119009
H	-4.448436	-2.165752	2.570775
H	-2.894573	-2.675020	3.148398
H	-3.401945	-1.007066	3.418569
H	2.715436	-3.774239	-1.364109
H	4.367296	1.176796	2.989045
H	3.922211	3.583047	3.544511
H	1.929448	3.468023	-2.001046
H	1.568426	1.936011	-2.792150
H	2.771866	4.986634	1.848198
H	-2.292169	4.117831	-1.640517
H	-2.317048	2.475089	-0.997653
H	-3.909199	2.698091	-2.876460
H	-2.617712	3.196165	-3.965295
H	-2.634628	1.555480	-3.296962

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	1.719873
F2	C21	1.334772
F3	C24	1.334471
F4	C24	1.332815
F5	C24	1.327100
O6	C27	1.370772
O6	C23	1.357198
O7	C17	1.211280
O8	C18	1.216181
O9	C28	1.340745
O9	C31	1.408430
O10	C34	1.443892
O10	C33	1.318133
O11	C33	1.205029
N12	C18	1.389407
N12	C17	1.381766
N12	C15	1.421251
N13	C22	1.467459
N13	C16	1.372583
N13	C17	1.380480
N14	C32	1.333333
N14	C28	1.309198
C15	C20	1.383224
C15	C21	1.381188
C16	C19	1.341372
C16	C24	1.514925
C18	C19	1.436677
C19	H36	1.078186
C20	C23	1.383856
C20	H37	1.081607
C21	C25	1.378286
C22	H40	1.086824
C22	H38	1.081469
C22	H39	1.082144
C23	C26	1.393379
C25	H41	1.081807
C25	C26	1.384211
C27	C29	1.375439
C27	C28	1.404128
C29	C30	1.391496
C29	H42	1.082475
C30	H43	1.080194
C30	C32	1.377876
C31	H44	1.092748
C31	C33	1.513597
C31	H45	1.090196
C32	H46	1.082583
C34	H47	1.090425
C34	H48	1.088864
C34	C35	1.507245
C35	H50	1.089809
C35	H49	1.089918
C35	H51	1.090171

Solvation input


CPCM Dielectric	-0.04965657Eh
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	-2285.31164368	Eh
Nuclear Repulsion	4253.51453547	Eh
Electronic Energy	-6538.82617915	Eh
One Electron Energy	-11607.58430252	Eh
Two Electron Energy	5068.75812336	Eh
Potential Energy	-4563.06104884	Eh
Kinetic Energy	2277.74940515	Eh
Virial Ratio	2.00332005
Dispersion correction	-0.032523419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56827	-1.54651	-2.11478
y	26.12644	-24.92676	1.19969
z	-1.64604	2.44800	0.80196
μ [Debye]			6.50754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31164368	Eh
Final Single Point Energy	-2285.3441671
CPCM Dielectric	-0.04965657	Eh
Nuclear Repulsion	4253.51453547	Eh
Dispersion correction	-0.032523419	Eh

Report data

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