butafenacil_CONF274_gas

Title:	butafenacil_CONF274_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365075
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF274_gas
Cl	3.483699	-3.295497	-0.070026
F	-6.760070	-0.002025	-0.164481
F	-5.761006	1.911373	-0.175254
F	-6.159025	0.887886	-2.018222
O	3.818895	-0.436183	0.377932
O	3.303943	1.906399	1.512148
O	-2.053461	-0.805512	1.765810
O	-1.928604	-1.369046	-2.729483
O	4.800060	2.923834	0.186410
O	2.682812	0.790761	-1.103191
N	-1.983417	-1.073993	-0.477347
N	-3.885513	-0.164414	0.577241
C	4.885080	0.525198	0.437440
C	-0.659263	-1.597050	-0.359569
C	-4.447873	0.022966	-0.663828
C	-2.599522	-0.687884	0.700348
C	5.742576	0.467434	-0.816644
C	5.695828	0.133483	1.669276
C	1.720700	-1.221012	-0.326708
C	0.419129	-0.743461	-0.449182
C	-2.528319	-0.978437	-1.762313
C	-3.839123	-0.359129	-1.794815
C	4.320175	1.933033	0.656557
C	-0.459885	-2.952981	-0.174511
C	2.791310	-0.189324	-0.415917
C	1.913314	-2.588996	-0.145368
C	-4.540701	0.216335	1.828392
C	0.826171	-3.448872	-0.076950
C	-5.796181	0.709602	-0.754209
C	2.576798	3.118263	1.737484
C	1.576589	3.351797	0.651608
C	0.266576	3.299958	0.849306
H	6.092587	-0.553236	-0.971508
H	5.205371	0.794286	-1.703518
H	6.613990	1.109288	-0.702138
H	5.081359	0.122573	2.568203
H	6.125583	-0.858939	1.534327
H	6.513391	0.838197	1.816405
H	0.262551	0.316226	-0.601538
H	-4.284183	-0.212308	-2.764933
H	-1.304618	-3.625646	-0.113516
H	-4.490607	1.290443	1.994500
H	-5.574688	-0.109600	1.839821
H	-4.024021	-0.277072	2.642252
H	0.991767	-4.509181	0.048925
H	3.265257	3.961653	1.823422
H	2.079709	2.978756	2.696834
H	1.969975	3.574024	-0.333592
H	-0.432841	3.487978	0.045825
H	-0.158990	3.068922	1.818555

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	1.723638
F2	C29	1.335393
F3	C29	1.334421
F4	C29	1.327091
O5	C13	1.436852
O5	C25	1.321766
O6	C23	1.328711
O6	C30	1.431129
O7	C16	1.203008
O8	C21	1.203184
O9	C23	1.197086
O10	C25	1.201950
N11	C14	1.428581
N11	C21	1.398995
N11	C16	1.384063
N12	C27	1.462744
N12	C15	1.375359
N12	C16	1.393897
C13	C18	1.525835
C13	C17	1.520317
C13	C23	1.532687
C14	C24	1.382949
C14	C20	1.378250
C15	C29	1.515774
C15	C22	1.340039
C17	H33	1.090072
C17	H35	1.088325
C17	H34	1.087183
C18	H36	1.088927
C18	H37	1.089863
C18	H38	1.089348
C19	C25	1.489478
C19	C26	1.393329
C19	C20	1.391812
C20	H39	1.081973
C21	C22	1.450105
C22	H40	1.077387
C24	C28	1.381798
C24	H41	1.081560
C26	C28	1.387785
C27	H42	1.088030
C27	H43	1.084202
C27	H44	1.082948
C28	H45	1.080519
C30	H46	1.092093
C30	H47	1.089455
C30	C31	1.494685
C31	H48	1.083862
C31	C32	1.325860
C32	H49	1.081720
C32	H50	1.083479

Total SCF energy

	Value	Units
Total Energy	-2093.78417411	Eh
Nuclear Repulsion	3568.72797263	Eh
Electronic Energy	-5662.51214674	Eh
One Electron Energy	-9974.41267169	Eh
Two Electron Energy	4311.90052495	Eh
Potential Energy	-4180.68924258	Eh
Kinetic Energy	2086.90506847	Eh
Virial Ratio	2.00329632
Dispersion correction	-0.028865138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.88735	-37.17291	-1.28556
y	13.46248	-13.80441	-0.34193
z	13.86206	-12.50973	1.35233
μ [Debye]			4.82162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78417411	Eh
Final Single Point Energy	-2093.81303924
Nuclear Repulsion	3568.72797263	Eh
Dispersion correction	-0.028865138	Eh

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