epyrifenacil_CONF16_water

Title:	epyrifenacil_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364229
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_CONF16_water
Cl	5.017658	-2.221003	-0.700080
F	0.233224	-3.746879	-1.061528
F	-5.582935	-1.664178	0.511205
F	-5.124393	0.172634	1.552637
F	-5.262467	0.151930	-0.581926
O	3.800725	0.037618	0.573544
O	-0.772943	-2.258572	2.254993
O	-0.723141	-0.698893	-1.989487
O	2.228306	1.599162	-1.071385
O	-0.850086	3.227627	-1.826411
O	-0.335149	1.879488	-0.120513
N	-0.764721	-1.482703	0.137854
N	-2.739167	-1.480043	1.406820
N	2.357916	3.368032	0.392099
C	0.632490	-1.723415	0.047536
C	-3.375172	-0.877321	0.349120
C	-1.391955	-1.772210	1.333756
C	-1.361973	-0.904467	-0.975911
C	-2.753948	-0.594177	-0.805101
C	1.521929	-0.769181	0.506173
C	1.104307	-2.844368	-0.605912
C	-3.397670	-1.768198	2.686514
C	2.873977	-0.898671	0.246183
C	-4.850140	-0.549474	0.467198
C	2.454098	-3.027982	-0.820027
C	3.332901	-2.043675	-0.401488
C	3.418863	1.306110	0.926706
C	2.654785	2.130064	0.084232
C	3.866842	1.828821	2.118122
C	3.557353	3.146905	2.438256
C	1.300087	2.330858	-1.837828
C	2.799767	3.871618	1.544519
C	-0.040017	2.444080	-1.144875
C	-2.194951	3.399170	-1.330970
C	-2.909127	4.352627	-2.251662
H	-3.263245	-0.134417	-1.636259
H	1.135486	0.090060	1.036741
H	-4.384782	-2.186908	2.531098
H	-2.820032	-2.515302	3.214250
H	-3.457459	-0.876407	3.304413
H	2.812326	-3.911881	-1.330677
H	4.459047	1.215664	2.785198
H	3.895562	3.589498	3.363805
H	1.671676	3.321278	-2.107717
H	1.166807	1.765194	-2.761957
H	2.533259	4.900481	1.750435
H	-2.157234	3.791801	-0.313652
H	-2.695770	2.429245	-1.305082
H	-2.974447	3.963180	-3.267517
H	-3.925168	4.498564	-1.885617
H	-2.422914	5.327670	-2.279629

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	1.720177
F2	C21	1.334503
F3	C24	1.334725
F4	C24	1.332228
F5	C24	1.327645
O6	C27	1.370990
O6	C23	1.357448
O7	C17	1.211776
O8	C18	1.215608
O9	C28	1.341340
O9	C31	1.408689
O10	C34	1.443451
O10	C33	1.317061
O11	C33	1.206310
N12	C18	1.389798
N12	C17	1.381093
N12	C15	1.420668
N13	C22	1.467745
N13	C16	1.373501
N13	C17	1.380464
N14	C32	1.333005
N14	C28	1.309763
C15	C20	1.382755
C15	C21	1.380631
C16	C19	1.341013
C16	C24	1.515571
C18	C19	1.436332
C19	H36	1.077769
C20	C23	1.382894
C20	H37	1.081266
C21	C25	1.378947
C22	H39	1.081820
C22	H40	1.086584
C22	H38	1.083449
C23	C26	1.393242
C25	H41	1.081836
C25	C26	1.384316
C27	C29	1.376003
C27	C28	1.404449
C29	C30	1.391264
C29	H42	1.082432
C30	H43	1.080238
C30	C32	1.377647
C31	H44	1.091719
C31	C33	1.512905
C31	H45	1.091675
C32	H46	1.082583
C34	H47	1.091108
C34	H48	1.091899
C34	C35	1.505590
C35	H51	1.089906
C35	H49	1.089907
C35	H50	1.089782

Solvation input


CPCM Dielectric	-0.04936925Eh
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	-2285.31226594	Eh
Nuclear Repulsion	4249.16017362	Eh
Electronic Energy	-6534.47243957	Eh
One Electron Energy	-11598.98346474	Eh
Two Electron Energy	5064.51102517	Eh
Potential Energy	-4563.06618505	Eh
Kinetic Energy	2277.75391911	Eh
Virial Ratio	2.00331833
Dispersion correction	-0.031848460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75558	-0.27327	-2.02885
y	31.44067	-29.73017	1.71049
z	1.41353	-0.43123	0.98230
μ [Debye]			7.19241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31226594	Eh
Final Single Point Energy	-2285.3441144
CPCM Dielectric	-0.04936925	Eh
Nuclear Repulsion	4249.16017362	Eh
Dispersion correction	-0.031848460	Eh

Report data

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