epyrifenacil_CONF24_gas

Title:	epyrifenacil_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364294
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_CONF24_gas
Cl	5.035593	-2.238432	0.093313
F	0.291408	-3.881996	-0.248418
F	-5.325309	-0.378899	-1.968417
F	-5.563207	-1.553761	-0.189329
F	-5.159499	0.564862	-0.050978
O	3.780399	0.299290	-0.397524
O	-0.784772	-1.231820	1.590830
O	-0.696811	-1.492368	-2.933603
O	1.975051	1.088313	1.576301
O	-0.388748	1.807797	0.561665
O	-1.194712	2.434384	2.554316
N	-0.742448	-1.368947	-0.667725
N	-2.750560	-0.942286	0.490096
N	2.214485	3.283606	0.973767
C	0.658089	-1.596338	-0.587256
C	-3.389378	-0.841818	-0.722127
C	-1.381932	-1.183989	0.546195
C	-1.336846	-1.316555	-1.929902
C	-2.754324	-1.013563	-1.890338
C	1.532902	-0.533497	-0.678995
C	1.145208	-2.863380	-0.337603
C	-3.398791	-0.716939	1.784666
C	2.880402	-0.713591	-0.428679
C	-4.874137	-0.547357	-0.731910
C	2.494283	-3.080175	-0.157107
C	3.359014	-1.998228	-0.187306
C	3.388660	1.592308	-0.227398
C	2.515046	2.022647	0.790931
C	3.939001	2.554390	-1.045608
C	3.628704	3.894381	-0.836583
C	0.977900	1.475884	2.487836
C	2.758787	4.205934	0.186365
C	-0.319165	1.971832	1.878005
C	-1.515475	2.360815	-0.126593
C	-1.345799	3.842824	-0.381731
H	-3.265125	-0.942668	-2.836417
H	1.137888	0.446608	-0.901582
H	-3.416807	0.341853	2.039019
H	-4.404468	-1.118149	1.794482
H	-2.827575	-1.236924	2.543974
H	2.866741	-4.076326	0.035258
H	4.615759	2.251126	-1.833697
H	4.052139	4.667767	-1.460842
H	0.749074	0.579806	3.064586
H	1.329090	2.248265	3.175464
H	2.483450	5.232714	0.393898
H	-2.435597	2.163575	0.426553
H	-1.561293	1.811649	-1.067248
H	-1.339349	4.410420	0.547010
H	-0.420518	4.045996	-0.919987
H	-2.175544	4.204074	-0.989663

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	1.716788
F2	C21	1.332106
F3	C24	1.326983
F4	C24	1.334938
F5	C24	1.334965
O6	C23	1.355320
O6	C27	1.361726
O7	C17	1.204222
O8	C18	1.203317
O9	C28	1.334684
O9	C31	1.405495
O10	C33	1.328345
O10	C34	1.431447
O11	C33	1.199139
N12	C18	1.396118
N12	C17	1.384468
N12	C15	1.421157
N13	C22	1.465229
N13	C17	1.390939
N13	C16	1.373924
N14	C28	1.309116
N14	C32	1.329269
C15	C20	1.379618
C15	C21	1.380220
C16	C19	1.340711
C16	C24	1.513708
C18	C19	1.450039
C19	H36	1.077501
C20	C23	1.382334
C20	H37	1.079901
C21	C25	1.378253
C22	H38	1.089064
C22	H39	1.082798
C22	H40	1.083153
C23	C26	1.391985
C25	H41	1.080762
C25	C26	1.385381
C27	C29	1.377659
C27	C28	1.409038
C29	H42	1.082153
C29	C30	1.391241
C30	C32	1.378493
C30	H43	1.080334
C31	H45	1.092126
C31	C33	1.516653
C31	H44	1.089935
C32	H46	1.083124
C34	H47	1.091558
C34	H48	1.090190
C34	C35	1.513353
C35	H50	1.089561
C35	H51	1.090211
C35	H49	1.088470

Total SCF energy

	Value	Units
Total Energy	-2285.28904689	Eh
Nuclear Repulsion	4346.27221071	Eh
Electronic Energy	-6631.56125759	Eh
One Electron Energy	-11790.35353595	Eh
Two Electron Energy	5158.79227835	Eh
Potential Energy	-4563.14098445	Eh
Kinetic Energy	2277.85193756	Eh
Virial Ratio	2.00326497
Dispersion correction	-0.036457894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.40377	-4.00864	-0.60486
y	31.46705	-30.45265	1.01441
z	6.19790	-6.37004	-0.17214
μ [Debye]			3.03371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.28904689	Eh
Final Single Point Energy	-2285.32550478
Nuclear Repulsion	4346.27221071	Eh
Dispersion correction	-0.036457894	Eh

Report data

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