epyrifenacil_CONF27_gas

Title:	epyrifenacil_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364292
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_CONF27_gas
Cl	4.963243	-2.169486	-0.204918
F	0.204710	-3.679786	-0.853506
F	-5.729760	-1.615590	0.554370
F	-5.226775	0.352466	1.285691
F	-5.441614	0.001948	-0.818510
O	3.666495	0.188683	0.803927
O	-0.961128	-2.193400	2.220177
O	-0.783529	-0.611078	-2.021198
O	2.302403	1.394376	-1.283778
O	-0.181731	2.164506	-0.642372
O	-0.467791	3.244908	-2.579309
N	-0.866528	-1.352367	0.125720
N	-2.898617	-1.405262	1.315114
N	2.466587	3.443758	-0.274638
C	0.536886	-1.573530	0.106428
C	-3.517497	-0.854121	0.218100
C	-1.535086	-1.696152	1.288034
C	-1.441134	-0.830984	-1.036605
C	-2.862704	-0.577474	-0.918493
C	1.397366	-0.591212	0.552740
C	1.047059	-2.746417	-0.413213
C	-3.594509	-1.697369	2.568414
C	2.765864	-0.755815	0.436615
C	-4.994568	-0.530013	0.310931
C	2.407174	-2.953977	-0.492359
C	3.265471	-1.949774	-0.074094
C	3.337324	1.509549	0.812148
C	2.695205	2.155284	-0.262113
C	3.722216	2.281325	1.885629
C	3.481933	3.652233	1.864905
C	1.524500	1.983390	-2.296729
C	2.852765	4.184271	0.759686
C	0.186821	2.546615	-1.859405
C	-1.393529	2.720543	-0.131173
C	-1.508176	2.326538	1.321571
H	-3.355663	-0.154916	-1.778499
H	0.984376	0.321550	0.959722
H	-2.892276	-2.187862	3.230480
H	-3.937192	-0.785145	3.049816
H	-4.432332	-2.368503	2.407249
H	2.797489	-3.877171	-0.896718
H	4.218395	1.811031	2.724580
H	3.778372	4.281751	2.691387
H	2.062139	2.783527	-2.809909
H	1.330467	1.183534	-3.012058
H	2.648066	5.245532	0.689300
H	-2.242759	2.348650	-0.709291
H	-1.377426	3.807164	-0.237751
H	-0.675921	2.716112	1.907644
H	-2.430030	2.730882	1.739214
H	-1.537067	1.244405	1.447678

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	1.716921
F2	C21	1.332136
F3	C24	1.333509
F4	C24	1.335233
F5	C24	1.326073
O6	C23	1.355777
O6	C27	1.361289
O7	C17	1.202320
O8	C18	1.204253
O9	C31	1.406464
O9	C28	1.333069
O10	C33	1.327783
O10	C34	1.427920
O11	C33	1.197661
N12	C18	1.397502
N12	C17	1.384244
N12	C15	1.420865
N13	C22	1.462995
N13	C16	1.374849
N13	C17	1.394477
N14	C32	1.329406
N14	C28	1.308659
C15	C20	1.380061
C15	C21	1.380568
C16	C19	1.340571
C16	C24	1.515059
C18	C19	1.448820
C19	H36	1.077578
C20	C23	1.383245
C20	H37	1.081355
C21	C25	1.378136
C22	H38	1.082611
C22	H39	1.086891
C22	H40	1.085515
C23	C26	1.391391
C25	C26	1.385656
C25	H41	1.080805
C27	C29	1.377005
C27	C28	1.408306
C29	H42	1.082224
C29	C30	1.391961
C30	C32	1.378559
C30	H43	1.080390
C31	C33	1.515869
C31	H44	1.092075
C31	H45	1.090465
C32	H46	1.083112
C34	H48	1.091954
C34	H47	1.092573
C34	C35	1.509586
C35	H51	1.089839
C35	H49	1.089907
C35	H50	1.089832

Total SCF energy

	Value	Units
Total Energy	-2285.28865251	Eh
Nuclear Repulsion	4320.43744948	Eh
Electronic Energy	-6605.72610199	Eh
One Electron Energy	-11738.80432320	Eh
Two Electron Energy	5133.07822121	Eh
Potential Energy	-4563.15368314	Eh
Kinetic Energy	2277.86503063	Eh
Virial Ratio	2.00325903
Dispersion correction	-0.035740555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58503	-4.45446	-0.86943
y	25.38987	-24.99597	0.39390
z	10.31567	-8.66790	1.64778
μ [Debye]			4.84026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.28865251	Eh
Final Single Point Energy	-2285.32439307
Nuclear Repulsion	4320.43744948	Eh
Dispersion correction	-0.035740555	Eh

Report data

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