butafenacil_CONF726_water

Title:	butafenacil_CONF726_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364617
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_CONF726_water
Cl	3.452473	-3.643026	-0.027504
F	-5.395845	2.141207	-1.431850
F	-6.445909	0.404754	-0.745001
F	-5.657942	1.833079	0.667723
O	3.453365	0.000079	-0.683322
O	2.816016	2.227692	0.546611
O	-2.366770	-1.728487	1.670600
O	-1.119122	0.044959	-2.304287
O	4.902076	2.472922	1.315692
O	3.560431	-0.566682	1.484095
N	-1.765417	-0.886172	-0.337716
N	-3.883527	-0.435656	0.580805
C	4.487819	1.003959	-0.562864
C	-0.516223	-1.571671	-0.240575
C	-4.109622	0.444123	-0.447596
C	-2.656154	-1.055839	0.705582
C	4.449595	1.768827	-1.881186
C	5.852513	0.376938	-0.347178
C	1.853148	-1.481347	0.097053
C	0.624712	-0.842575	0.035656
C	-1.963170	-0.056074	-1.434537
C	-3.216648	0.650483	-1.427036
C	4.109555	1.968512	0.562931
C	-0.445621	-2.937709	-0.457852
C	3.060038	-0.657433	0.393536
C	1.919983	-2.851734	-0.101811
C	-4.843200	-0.707949	1.656216
C	0.777355	-3.584321	-0.380246
C	-5.416334	1.211537	-0.484860
C	2.265263	3.089953	1.540654
C	0.808376	3.265681	1.286200
C	0.128077	2.866127	0.219157
H	4.735780	1.110371	-2.701242
H	3.461124	2.175944	-2.090036
H	5.160801	2.593328	-1.850194
H	6.625245	1.139788	-0.430667
H	5.958943	-0.106236	0.621030
H	6.038038	-0.361677	-1.126698
H	0.558984	0.223625	0.210199
H	-3.398201	1.339065	-2.235918
H	-1.337015	-3.504633	-0.690963
H	-5.861621	-0.663137	1.289737
H	-4.686645	-1.719014	2.014650
H	-4.711793	-0.016555	2.486020
H	0.838210	-4.650695	-0.546625
H	2.769185	4.060425	1.526035
H	2.422597	2.658320	2.532637
H	0.293918	3.789036	2.084935
H	-0.935234	3.050422	0.146190
H	0.581709	2.353908	-0.619471

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	1.726323
F2	C29	1.327214
F3	C29	1.333640
F4	C29	1.331592
O5	C13	1.446506
O5	C25	1.321609
O6	C23	1.319350
O6	C30	1.426515
O7	C16	1.211387
O8	C21	1.216178
O9	C23	1.203814
O10	C25	1.203307
N11	C16	1.382270
N11	C21	1.389671
N11	C14	1.428226
N12	C16	1.380812
N12	C27	1.466842
N12	C15	1.372129
C13	C18	1.517256
C13	C23	1.529987
C13	C17	1.524617
C14	C20	1.381889
C14	C24	1.385010
C15	C29	1.515853
C15	C22	1.341376
C17	H33	1.089935
C17	H35	1.089301
C17	H34	1.089237
C18	H38	1.089781
C18	H37	1.087295
C18	H36	1.089048
C19	C20	1.385949
C19	C26	1.386353
C19	C25	1.491080
C20	H39	1.082390
C21	C22	1.438918
C22	H40	1.077681
C24	H41	1.081816
C24	C28	1.385568
C26	C28	1.385572
C27	H44	1.088057
C27	H42	1.083280
C27	H43	1.084083
C28	H45	1.080990
C30	H47	1.093202
C30	C31	1.489344
C30	H46	1.093603
C31	C32	1.327038
C31	H48	1.084687
C32	H49	1.081628
C32	H50	1.082334

Solvation input


CPCM Dielectric	-0.05798257Eh
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	-2093.80512685	Eh
Nuclear Repulsion	3604.81333622	Eh
Electronic Energy	-5698.61846307	Eh
One Electron Energy	-10046.50987323	Eh
Two Electron Energy	4347.89141017	Eh
Potential Energy	-4180.62449940	Eh
Kinetic Energy	2086.81937255	Eh
Virial Ratio	2.00334756
Dispersion correction	-0.030270002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.20626	-32.34151	-3.13525
y	13.52480	-12.95378	0.57102
z	2.27508	-3.06985	-0.79478
μ [Debye]			8.34837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80512685	Eh
Final Single Point Energy	-2093.83539685
CPCM Dielectric	-0.05798257	Eh
Nuclear Repulsion	3604.81333622	Eh
Dispersion correction	-0.030270002	Eh

Report data

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