epyrifenacil_CONF22_water

Title:	epyrifenacil_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364222
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_CONF22_water
Cl	5.021735	-2.301757	0.725499
F	0.320866	-4.048533	0.306027
F	-4.961206	-0.464517	-2.533328
F	-5.576046	-1.399206	-0.707548
F	-4.908814	0.655513	-0.710421
O	3.817861	0.096467	-0.272863
O	-0.938180	-1.129582	1.607370
O	-0.417907	-2.160904	-2.765737
O	2.067272	1.422171	1.393007
O	-0.938599	3.213273	1.997656
O	-0.467231	1.777667	0.350593
N	-0.686870	-1.636573	-0.581550
N	-2.774919	-0.993160	0.279916
N	2.226152	3.335706	0.131411
C	0.700220	-1.829300	-0.339268
C	-3.267910	-1.004250	-1.000910
C	-1.438304	-1.239053	0.509182
C	-1.155416	-1.775470	-1.880309
C	-2.531589	-1.390240	-2.054411
C	1.575024	-0.775399	-0.530368
C	1.172319	-3.036338	0.135175
C	-3.544512	-0.613004	1.469609
C	2.906777	-0.905216	-0.180523
C	-4.693719	-0.549739	-1.236618
C	2.504516	-3.205088	0.449070
C	3.363651	-2.130235	0.301901
C	3.414480	1.382065	-0.526504
C	2.557572	2.084627	0.334977
C	3.923141	2.041427	-1.621527
C	3.577962	3.373329	-1.829849
C	1.087345	2.071961	2.171139
C	2.725139	3.971737	-0.928402
C	-0.178430	2.331434	1.383285
C	-2.215655	3.537504	1.409144
C	-2.846508	4.621158	2.241725
H	-2.927084	-1.402537	-3.057110
H	1.191601	0.147898	-0.941666
H	-3.389664	0.435650	1.715346
H	-4.599952	-0.805881	1.335423
H	-3.222473	-1.223909	2.305651
H	2.861425	-4.156325	0.820255
H	4.588554	1.522450	-2.299478
H	3.960391	3.922017	-2.678021
H	0.848932	1.382582	2.983942
H	1.460496	2.996138	2.615217
H	2.423967	5.004295	-1.051367
H	-2.839761	2.642509	1.390897
H	-2.066136	3.872080	0.381787
H	-3.814043	4.874932	1.810084
H	-3.015234	4.298177	3.268337
H	-2.239765	5.526546	2.253221

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	1.719912
F2	C21	1.333680
F3	C24	1.326751
F4	C24	1.334170
F5	C24	1.332585
O6	C23	1.357192
O6	C27	1.371062
O7	C17	1.211662
O8	C18	1.215097
O9	C28	1.341145
O9	C31	1.409955
O10	C34	1.443033
O10	C33	1.316415
O11	C33	1.206862
N12	C18	1.387661
N12	C17	1.382885
N12	C15	1.421219
N13	C17	1.378247
N13	C22	1.467025
N13	C16	1.372472
N14	C28	1.310144
N14	C32	1.332939
C15	C21	1.380186
C15	C20	1.382935
C16	C24	1.514949
C16	C19	1.342021
C18	C19	1.439641
C19	H36	1.077948
C20	C23	1.383044
C20	H37	1.081044
C21	C25	1.379042
C22	H40	1.084380
C22	H39	1.081277
C22	H38	1.088136
C23	C26	1.393606
C25	H41	1.081672
C25	C26	1.383864
C27	C29	1.375707
C27	C28	1.403579
C29	H42	1.082464
C29	C30	1.391585
C30	C32	1.377681
C30	H43	1.080142
C31	H44	1.092123
C31	H45	1.091123
C31	C33	1.513349
C32	H46	1.082590
C34	H48	1.090761
C34	H47	1.091264
C34	C35	1.505149
C35	H51	1.089953
C35	H49	1.089421
C35	H50	1.089366

Solvation input


CPCM Dielectric	-0.05180517Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.31313955	Eh
Nuclear Repulsion	4242.99838698	Eh
Electronic Energy	-6528.31152653	Eh
One Electron Energy	-11586.45097765	Eh
Two Electron Energy	5058.13945112	Eh
Potential Energy	-4563.06926761	Eh
Kinetic Energy	2277.75612807	Eh
Virial Ratio	2.00331774
Dispersion correction	-0.031585251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88084	0.85149	-2.02936
y	35.39280	-33.02298	2.36981
z	12.98245	-12.18668	0.79577
μ [Debye]			8.18426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31313955	Eh
Final Single Point Energy	-2285.3447248
CPCM Dielectric	-0.05180517	Eh
Nuclear Repulsion	4242.99838698	Eh
Dispersion correction	-0.031585251	Eh

Report data

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