epyrifenacil_CONF9_gas

Title:	epyrifenacil_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364281
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_CONF9_gas
Cl	4.984193	-2.174960	-0.666795
F	0.190364	-3.623022	-1.176631
F	-5.303983	0.399244	-0.391483
F	-5.636911	-1.152091	1.045219
F	-4.816186	0.745226	1.665022
O	3.767073	0.037737	0.709628
O	-0.805937	-2.301423	2.181786
O	-0.835426	-0.533185	-1.991182
O	2.278770	1.569620	-1.045542
O	-0.880123	2.983515	-1.867745
O	-0.254311	1.920735	0.004862
N	-0.807453	-1.388527	0.114837
N	-2.733099	-1.315666	1.473080
N	2.436375	3.396638	0.329790
C	0.588336	-1.634783	-0.001582
C	-3.392168	-0.674840	0.452949
C	-1.405194	-1.717229	1.318842
C	-1.430070	-0.770993	-0.969094
C	-2.816800	-0.430184	-0.731955
C	1.482825	-0.714963	0.509991
C	1.057694	-2.738398	-0.685425
C	-3.377228	-1.708190	2.725465
C	2.839872	-0.858239	0.288422
C	-4.802113	-0.174290	0.696707
C	2.410325	-2.926702	-0.877614
C	3.299228	-1.977765	-0.398913
C	3.424129	1.327273	0.981096
C	2.699767	2.138323	0.087961
C	3.867893	1.901413	2.151432
C	3.594650	3.242846	2.400808
C	1.316189	2.244578	-1.807551
C	2.872771	3.944689	1.458973
C	-0.014427	2.353028	-1.087845
C	-2.239570	3.111540	-1.439525
C	-3.132815	2.961829	-2.648081
H	-3.341101	0.064093	-1.532786
H	1.096635	0.139751	1.047098
H	-2.603435	-2.019904	3.415722
H	-3.910206	-0.876005	3.172450
H	-4.056531	-2.544317	2.572951
H	2.770038	-3.792893	-1.414823
H	4.428518	1.301351	2.856229
H	3.930898	3.720294	3.309736
H	1.649390	3.241198	-2.108828
H	1.174339	1.641941	-2.705458
H	2.631156	4.990250	1.606578
H	-2.361420	4.092644	-0.975046
H	-2.471696	2.360108	-0.684915
H	-4.176737	3.045845	-2.345242
H	-2.938161	3.730589	-3.394882
H	-2.993169	1.988814	-3.119931

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	1.717485
F2	C21	1.332706
F3	C24	1.328523
F4	C24	1.332082
F5	C24	1.335418
O6	C27	1.361693
O6	C23	1.356425
O7	C17	1.202108
O8	C18	1.206158
O9	C28	1.336223
O9	C31	1.400995
O10	C34	1.431034
O10	C33	1.324835
O11	C33	1.199346
N12	C17	1.383823
N12	C18	1.394241
N12	C15	1.422119
N13	C22	1.462000
N13	C17	1.395842
N13	C16	1.373207
N14	C32	1.328855
N14	C28	1.308133
C15	C20	1.381263
C15	C21	1.380545
C16	C19	1.339740
C16	C24	1.515887
C18	C19	1.447552
C19	H36	1.077280
C20	C23	1.382461
C20	H37	1.080816
C21	C25	1.379132
C22	H38	1.082763
C22	H39	1.084617
C22	H40	1.088036
C23	C26	1.391681
C25	H41	1.080867
C25	C26	1.385563
C27	C29	1.377044
C27	C28	1.407193
C29	C30	1.391507
C29	H42	1.082180
C30	H43	1.080356
C30	C32	1.378675
C31	H44	1.093180
C31	C33	1.516666
C31	H45	1.090656
C32	H46	1.083219
C34	H47	1.092316
C34	H48	1.089940
C34	C35	1.510267
C35	H51	1.090368
C35	H49	1.090203
C35	H50	1.089309

Total SCF energy

	Value	Units
Total Energy	-2285.29178577	Eh
Nuclear Repulsion	4291.70426010	Eh
Electronic Energy	-6576.99604588	Eh
One Electron Energy	-11682.38625431	Eh
Two Electron Energy	5105.39020844	Eh
Potential Energy	-4563.14095246	Eh
Kinetic Energy	2277.84916669	Eh
Virial Ratio	2.00326739
Dispersion correction	-0.033605207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.48661	1.18420	-1.30240
y	25.60526	-24.53517	1.07009
z	-0.88515	1.42681	0.54167
μ [Debye]			4.50032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.29178577	Eh
Final Single Point Energy	-2285.32539098
Nuclear Repulsion	4291.7042601	Eh
Dispersion correction	-0.033605207	Eh

Report data

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