epyrifenacil_CONF14_gas

Title:	epyrifenacil_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364303
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_CONF14_gas
Cl	5.009314	-2.225525	-0.441475
F	0.215014	-3.633322	-1.047765
F	-5.624929	-1.737847	0.511521
F	-5.216524	0.118702	1.539169
F	-5.372220	0.079056	-0.597052
O	3.783932	0.043146	0.816814
O	-0.820318	-2.235330	2.226202
O	-0.776944	-0.504339	-1.965041
O	2.411284	1.596303	-1.003742
O	-0.637305	3.105081	-2.038954
O	-0.181033	1.996058	-0.138984
N	-0.795970	-1.371747	0.137368
N	-2.795392	-1.481959	1.382622
N	2.545154	3.426218	0.370855
C	0.603771	-1.606340	0.059696
C	-3.442805	-0.873147	0.336342
C	-1.425082	-1.734084	1.316129
C	-1.400797	-0.775593	-0.968800
C	-2.815973	-0.528788	-0.796340
C	1.490975	-0.673978	0.560253
C	1.080639	-2.739889	-0.567794
C	-3.448627	-1.839509	2.641310
C	2.853013	-0.845749	0.390542
C	-4.927688	-0.600860	0.453723
C	2.434905	-2.951982	-0.712302
C	3.319243	-1.996180	-0.239684
C	3.456784	1.339304	1.072680
C	2.790815	2.161349	0.145502
C	3.864396	1.908369	2.258199
C	3.612082	3.257126	2.489971
C	1.523697	2.302211	-1.826164
C	2.946149	3.969644	1.515529
C	0.147353	2.437321	-1.203804
C	-2.040184	3.199728	-1.773000
C	-2.800971	2.640021	-2.954141
H	-3.335898	-0.066327	-1.618336
H	1.097665	0.203945	1.052973
H	-2.797762	-2.521117	3.174777
H	-3.610774	-0.963287	3.265864
H	-4.391444	-2.345719	2.463753
H	2.799649	-3.842730	-1.203936
H	4.382605	1.299335	2.987350
H	3.922415	3.731763	3.409481
H	1.903143	3.291431	-2.094447
H	1.431255	1.709958	-2.737550
H	2.723563	5.021357	1.647997
H	-2.269061	4.256032	-1.621635
H	-2.289107	2.668456	-0.854460
H	-2.590604	3.194130	-3.868182
H	-2.540683	1.595489	-3.125181
H	-3.873282	2.702094	-2.765929

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	1.717457
F2	C21	1.333380
F3	C24	1.335000
F4	C24	1.333937
F5	C24	1.328165
O6	C27	1.361073
O6	C23	1.355895
O7	C17	1.202173
O8	C18	1.206345
O9	C28	1.335696
O9	C31	1.400891
O10	C34	1.430999
O10	C33	1.326298
O11	C33	1.198496
N12	C17	1.384394
N12	C18	1.394569
N12	C15	1.421387
N13	C22	1.462482
N13	C17	1.394897
N13	C16	1.372770
N14	C32	1.329055
N14	C28	1.308062
C15	C20	1.380937
C15	C21	1.380609
C16	C19	1.339578
C16	C24	1.514198
C18	C19	1.446851
C19	H36	1.076972
C20	C23	1.383277
C20	H37	1.080840
C21	C25	1.378369
C22	H38	1.082960
C22	H39	1.088175
C22	H40	1.084748
C23	C26	1.392137
C25	H41	1.080821
C25	C26	1.385272
C27	C29	1.376749
C27	C28	1.406745
C29	C30	1.391591
C29	H42	1.082185
C30	H43	1.080317
C30	C32	1.378654
C31	H44	1.092937
C31	C33	1.516545
C31	H45	1.090841
C32	H46	1.083140
C34	H47	1.091363
C34	H48	1.089921
C34	C35	1.512337
C35	H50	1.089978
C35	H51	1.090471
C35	H49	1.089386

Total SCF energy

	Value	Units
Total Energy	-2285.29274791	Eh
Nuclear Repulsion	4262.37584148	Eh
Electronic Energy	-6547.66858940	Eh
One Electron Energy	-11623.85267672	Eh
Two Electron Energy	5076.18408733	Eh
Potential Energy	-4563.13996580	Eh
Kinetic Energy	2277.84721788	Eh
Virial Ratio	2.00326867
Dispersion correction	-0.032828816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78076	-0.48183	-1.26259
y	26.78638	-25.78579	1.00060
z	-1.75740	2.21534	0.45794
μ [Debye]			4.25706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.29274791	Eh
Final Single Point Energy	-2285.32557673
Nuclear Repulsion	4262.37584148	Eh
Dispersion correction	-0.032828816	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License