epyrifenacil_CONF33_gas

Title:	epyrifenacil_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364286
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_CONF33_gas
Cl	4.876743	-2.277334	0.059964
F	0.067318	-3.742672	0.025210
F	-5.545300	-1.124845	-2.036021
F	-5.681761	-2.024971	-0.098743
F	-5.555516	0.122370	-0.293424
O	3.722844	0.238374	-0.633628
O	-0.997293	-0.822086	1.614202
O	-0.804950	-1.728767	-2.822146
O	2.210718	1.216890	1.490224
O	-0.053008	2.367517	0.642650
O	-0.521278	3.187175	2.673876
N	-0.900094	-1.285351	-0.596770
N	-2.969263	-0.958392	0.485832
N	2.690661	3.373018	0.886826
C	0.500810	-1.497711	-0.474130
C	-3.596389	-1.120235	-0.727878
C	-1.579901	-1.005592	0.577006
C	-1.476983	-1.483357	-1.854888
C	-2.920735	-1.358485	-1.860252
C	1.407432	-0.473436	-0.664024
C	0.954401	-2.762622	-0.149669
C	-3.681000	-0.657397	1.728462
C	2.761604	-0.704244	-0.482621
C	-5.109093	-1.034367	-0.786261
C	2.297248	-3.023331	0.002649
C	3.198865	-1.984683	-0.155804
C	3.501347	1.564044	-0.433364
C	2.796481	2.087392	0.665538
C	4.086929	2.458931	-1.302484
C	3.975137	3.824127	-1.060726
C	1.334372	1.718939	2.468610
C	3.267599	4.229938	0.050986
C	0.154321	2.515888	1.946602
C	-1.026469	3.219086	0.031493
C	-2.423002	2.641137	0.096234
H	-3.416405	-1.488715	-2.807796
H	1.044390	0.508877	-0.932466
H	-4.548102	-1.297692	1.845899
H	-3.009626	-0.848063	2.556407
H	-3.984094	0.386982	1.768438
H	2.637907	-4.016981	0.256789
H	4.638879	2.082610	-2.153950
H	4.429591	4.545595	-1.724106
H	0.947857	0.840489	2.986689
H	1.851983	2.349645	3.194450
H	3.155242	5.280145	0.290628
H	-0.699780	3.318253	-1.003384
H	-0.995772	4.208217	0.490250
H	-2.475786	1.674635	-0.404284
H	-2.761238	2.530839	1.125222
H	-3.116364	3.310731	-0.413400

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	1.716821
F2	C21	1.333416
F3	C24	1.326787
F4	C24	1.334888
F5	C24	1.334250
O6	C23	1.354738
O6	C27	1.358885
O7	C17	1.203695
O8	C18	1.203097
O9	C28	1.334541
O9	C31	1.406156
O10	C33	1.328642
O10	C34	1.430493
O11	C33	1.198327
N12	C17	1.384974
N12	C18	1.398166
N12	C15	1.422206
N13	C16	1.375708
N13	C17	1.393150
N13	C22	1.463317
N14	C28	1.308816
N14	C32	1.328833
C15	C21	1.382396
C15	C20	1.381001
C16	C19	1.339978
C16	C24	1.516264
C18	C19	1.449152
C19	H36	1.077260
C20	C23	1.385627
C20	H37	1.081110
C21	C25	1.376375
C22	H39	1.082862
C22	H40	1.088206
C22	H38	1.084267
C23	C26	1.391952
C25	H41	1.080729
C25	C26	1.384489
C27	C29	1.378078
C27	C28	1.406526
C29	H42	1.082248
C29	C30	1.390937
C30	C32	1.378839
C30	H43	1.080332
C31	H45	1.092042
C31	C33	1.516621
C31	H44	1.090630
C32	H46	1.083045
C34	H48	1.090771
C34	C35	1.512786
C34	H47	1.089739
C35	H49	1.089693
C35	H51	1.090337
C35	H50	1.088754

Total SCF energy

	Value	Units
Total Energy	-2285.28765337	Eh
Nuclear Repulsion	4277.91403288	Eh
Electronic Energy	-6563.20168625	Eh
One Electron Energy	-11653.84264528	Eh
Two Electron Energy	5090.64095903	Eh
Potential Energy	-4563.12948740	Eh
Kinetic Energy	2277.84183403	Eh
Virial Ratio	2.00326880
Dispersion correction	-0.034302103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.25967	-4.02918	-0.76951
y	31.58824	-30.82595	0.76229
z	7.12566	-7.40599	-0.28033
μ [Debye]			2.84387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.28765337	Eh
Final Single Point Energy	-2285.32195547
Nuclear Repulsion	4277.91403288	Eh
Dispersion correction	-0.034302103	Eh

Report data

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