epyrifenacil_CONF16_gas

Title:	epyrifenacil_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364301
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_CONF16_gas
Cl	5.019579	-2.187723	-0.596152
F	0.251865	-3.696352	-1.170931
F	-5.685935	-1.343420	0.637357
F	-4.905571	0.266052	1.846182
F	-5.198888	0.540000	-0.258744
O	3.755351	0.030656	0.720000
O	-0.808534	-2.440051	2.122228
O	-0.801210	-0.534361	-1.993179
O	2.255691	1.558354	-1.034856
O	-0.808851	3.187448	-1.825539
O	-0.302040	1.945443	-0.034953
N	-0.793017	-1.466364	0.080354
N	-2.763105	-1.559121	1.368306
N	2.394031	3.377940	0.350844
C	0.607338	-1.687634	-0.018995
C	-3.393348	-0.809659	0.404680
C	-1.408854	-1.864793	1.253832
C	-1.404668	-0.805462	-0.985167
C	-2.789359	-0.459366	-0.738715
C	1.480562	-0.747514	0.491760
C	1.101168	-2.794452	-0.679656
C	-3.410801	-2.039413	2.588406
C	2.843104	-0.878634	0.295610
C	-4.809431	-0.336893	0.660811
C	2.458628	-2.970075	-0.845982
C	3.327296	-2.003782	-0.365297
C	3.394716	1.313706	0.996608
C	2.669420	2.123017	0.102950
C	3.823012	1.884499	2.174390
C	3.535466	3.221469	2.430715
C	1.317363	2.253411	-1.809696
C	2.815888	3.922992	1.486942
C	-0.006517	2.430603	-1.091366
C	-2.131734	3.425350	-1.336098
C	-2.896808	4.157162	-2.412065
H	-3.291096	0.114302	-1.500052
H	1.072824	0.109219	1.010026
H	-4.439165	-2.321708	2.395091
H	-2.882155	-2.921927	2.929282
H	-3.375263	-1.293683	3.380311
H	2.837882	-3.840207	-1.362954
H	4.383511	1.284449	2.879265
H	3.859496	3.695316	3.345897
H	1.690240	3.227641	-2.135365
H	1.148891	1.634642	-2.692446
H	2.564078	4.965529	1.638456
H	-2.079556	4.012882	-0.416663
H	-2.614137	2.477623	-1.088057
H	-2.967436	3.564366	-3.323599
H	-3.909826	4.359677	-2.065106
H	-2.431338	5.110797	-2.658617

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	1.717833
F2	C21	1.332700
F3	C24	1.334881
F4	C24	1.333375
F5	C24	1.328984
O6	C27	1.361171
O6	C23	1.356138
O7	C17	1.202255
O8	C18	1.205714
O9	C28	1.335896
O9	C31	1.401407
O10	C34	1.430444
O10	C33	1.324977
O11	C33	1.199468
N12	C18	1.395078
N12	C17	1.383854
N12	C15	1.421205
N13	C22	1.462475
N13	C17	1.393031
N13	C16	1.373854
N14	C32	1.328820
N14	C28	1.308481
C15	C20	1.381020
C15	C21	1.380358
C16	C19	1.339724
C16	C24	1.514728
C18	C19	1.448410
C19	H36	1.077251
C20	C23	1.382819
C20	H37	1.081130
C21	C25	1.378842
C22	H40	1.088343
C22	H38	1.083787
C22	H39	1.083741
C23	C26	1.391833
C25	H41	1.080844
C25	C26	1.385411
C27	C29	1.377103
C27	C28	1.407005
C29	C30	1.391357
C29	H42	1.082159
C30	H43	1.080317
C30	C32	1.378635
C31	H44	1.092804
C31	C33	1.516593
C31	H45	1.091103
C32	H46	1.083166
C34	H47	1.092372
C34	H48	1.091981
C34	C35	1.509501
C35	H51	1.089436
C35	H49	1.089628
C35	H50	1.089770

Total SCF energy

	Value	Units
Total Energy	-2285.29312670	Eh
Nuclear Repulsion	4259.40045471	Eh
Electronic Energy	-6544.69358141	Eh
One Electron Energy	-11617.90768990	Eh
Two Electron Energy	5073.21410849	Eh
Potential Energy	-4563.13525333	Eh
Kinetic Energy	2277.84212663	Eh
Virial Ratio	2.00327108
Dispersion correction	-0.032270135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.97248	0.70082	-1.27166
y	29.22398	-28.08086	1.14311
z	-0.32838	0.87263	0.54425
μ [Debye]			4.56112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.2931267	Eh
Final Single Point Energy	-2285.32539684
Nuclear Repulsion	4259.40045471	Eh
Dispersion correction	-0.032270135	Eh

Report data

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