butafenacil_CONF756_water

Title:	butafenacil_CONF756_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364608
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_CONF756_water
Cl	3.231985	-3.165928	-0.336701
F	-6.897733	0.090870	-1.400635
F	-6.912203	0.025503	0.739443
F	-6.200240	1.784016	-0.289871
O	2.192240	0.974407	0.075051
O	5.483585	2.189510	-0.032977
O	-2.074579	-0.503747	1.811697
O	-2.566371	-1.805868	-2.493013
O	4.562639	0.763178	1.424120
O	3.517293	-0.336976	-1.158807
N	-2.310633	-1.112694	-0.350374
N	-4.024893	0.035522	0.775709
C	3.116955	2.077325	0.018103
C	-0.969351	-1.601034	-0.340851
C	-4.814994	-0.118630	-0.336472
C	-2.764645	-0.525736	0.815490
C	2.586730	3.082726	1.034919
C	3.147953	2.694262	-1.371112
C	1.393103	-1.146861	-0.439037
C	0.074587	-0.700971	-0.420565
C	-3.048915	-1.266442	-1.516166
C	-4.387229	-0.740453	-1.445572
C	4.464918	1.574318	0.538689
C	-0.722875	-2.960398	-0.262946
C	2.489742	-0.151168	-0.558740
C	1.633958	-2.520425	-0.369409
C	-4.465327	0.693344	2.010994
C	0.582116	-3.418729	-0.274093
C	-6.220073	0.449554	-0.317109
C	6.799020	1.887842	0.439682
C	7.164871	2.623773	1.683946
C	6.461111	3.572681	2.285837
H	3.258689	3.937478	1.100194
H	1.609288	3.448734	0.720314
H	2.493498	2.642520	2.027322
H	3.685135	3.640964	-1.348445
H	3.612104	2.059234	-2.121982
H	2.126853	2.910519	-1.685578
H	-0.141501	0.356677	-0.489234
H	-5.010569	-0.857396	-2.317429
H	-1.539402	-3.665798	-0.186710
H	-3.597849	1.093142	2.521606
H	-5.112776	1.533788	1.796296
H	-4.969193	-0.008453	2.671718
H	0.779303	-4.479206	-0.203577
H	7.466804	2.177514	-0.372935
H	6.919564	0.811574	0.580444
H	8.127831	2.329335	2.088779
H	6.836415	4.046677	3.182825
H	5.498306	3.918431	1.929617

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	1.723785
F2	C29	1.327368
F3	C29	1.332353
F4	C29	1.334887
O5	C13	1.440406
O5	C25	1.325563
O6	C30	1.429958
O6	C23	1.320207
O7	C16	1.212066
O8	C21	1.215755
O9	C23	1.204776
O10	C25	1.204353
N11	C16	1.381986
N11	C14	1.427447
N11	C21	1.388441
N12	C16	1.380151
N12	C27	1.467188
N12	C15	1.372942
C13	C23	1.530043
C13	C18	1.520359
C13	C17	1.525085
C14	C24	1.383723
C14	C20	1.380679
C15	C29	1.515736
C15	C22	1.341547
C17	H34	1.090106
C17	H33	1.089216
C17	H35	1.089650
C18	H36	1.088725
C18	H38	1.090092
C18	H37	1.087429
C19	C20	1.391993
C19	C26	1.396258
C19	C25	1.486052
C20	H39	1.081679
C21	C22	1.439699
C22	H40	1.078129
C24	C28	1.383182
C24	H41	1.081720
C26	C28	1.386509
C27	H42	1.083089
C27	H43	1.082419
C27	H44	1.087638
C28	H45	1.080956
C30	H47	1.092107
C30	H46	1.090959
C30	C31	1.491186
C31	C32	1.325887
C31	H48	1.085300
C32	H49	1.081718
C32	H50	1.083249

Solvation input


CPCM Dielectric	-0.06342980Eh
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	-2093.80655008	Eh
Nuclear Repulsion	3475.68190166	Eh
Electronic Energy	-5569.48845175	Eh
One Electron Energy	-9789.26694331	Eh
Two Electron Energy	4219.77849156	Eh
Potential Energy	-4180.61403955	Eh
Kinetic Energy	2086.80748947	Eh
Virial Ratio	2.00335396
Dispersion correction	-0.027171277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.22484	-46.33958	-2.11474
y	26.86510	-24.57605	2.28905
z	10.77240	-10.15810	0.61430
μ [Debye]			8.07367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80655008	Eh
Final Single Point Energy	-2093.83372136
CPCM Dielectric	-0.0634298	Eh
Nuclear Repulsion	3475.68190166	Eh
Dispersion correction	-0.027171277	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License