butafenacil_CONF651_octanol

Title:	butafenacil_CONF651_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364836
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_CONF651_octanol
Cl	3.209814	-2.287497	-1.594921
F	-6.701559	1.421259	-0.050666
F	-7.202073	-0.662854	-0.074088
F	-6.615844	0.298544	1.768184
O	2.278546	1.149496	0.558049
O	4.622369	1.376587	-0.628959
O	-2.518776	-2.475977	1.080020
O	-2.153429	1.067589	-1.704937
O	5.662333	1.696709	1.327795
O	3.404424	-0.736547	0.977813
N	-2.352698	-0.727080	-0.335470
N	-4.388543	-1.230474	0.729809
C	3.269093	1.966083	1.214042
C	-1.003215	-1.104803	-0.611839
C	-4.927219	-0.101594	0.164787
C	-3.055339	-1.539335	0.534432
C	3.205010	1.802084	2.722462
C	2.926536	3.395526	0.810220
C	1.354577	-0.830278	-0.230090
C	0.037607	-0.465437	0.033063
C	-2.850472	0.408851	-0.962933
C	-4.225237	0.705900	-0.644563
C	4.660359	1.638704	0.665532
C	-0.750551	-2.095410	-1.545435
C	2.461716	-0.160195	0.502800
C	1.601329	-1.832247	-1.167266
C	-5.127119	-2.126426	1.624483
C	0.554348	-2.456749	-1.826828
C	-6.374896	0.239767	0.458403
C	5.857045	1.067643	-1.297752
C	6.644653	2.299859	-1.591767
C	7.912447	2.457897	-1.237694
H	3.837126	2.545702	3.205587
H	2.183128	1.971899	3.062693
H	3.523671	0.818945	3.062710
H	1.948584	3.671916	1.205844
H	3.661606	4.085877	1.223040
H	2.909811	3.520574	-0.272312
H	-0.177480	0.307053	0.759840
H	-4.653877	1.589551	-1.089634
H	-1.566625	-2.584176	-2.061218
H	-4.656514	-3.102182	1.605594
H	-5.118016	-1.756534	2.647840
H	-6.146917	-2.264292	1.285461
H	0.755315	-3.220918	-2.564757
H	5.542885	0.584007	-2.223119
H	6.436152	0.345438	-0.719128
H	6.135147	3.073167	-2.158929
H	8.469050	3.344227	-1.514355
H	8.448778	1.700776	-0.677271

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	1.725504
F2	C29	1.327322
F3	C29	1.335100
F4	C29	1.333055
O5	C25	1.323591
O5	C13	1.441640
O6	C30	1.437761
O6	C23	1.321308
O7	C16	1.209489
O8	C21	1.212590
O9	C23	1.202459
O10	C25	1.202712
N11	C21	1.389902
N11	C16	1.382097
N11	C14	1.428341
N12	C27	1.465833
N12	C16	1.382389
N12	C15	1.372513
C13	C17	1.518662
C13	C18	1.524377
C13	C23	1.530902
C14	C24	1.384465
C14	C20	1.381303
C15	C29	1.516083
C15	C22	1.341593
C17	H34	1.090338
C17	H33	1.089012
C17	H35	1.088061
C18	H36	1.090550
C18	H37	1.089648
C18	H38	1.089859
C19	C26	1.393961
C19	C20	1.391678
C19	C25	1.487244
C20	H39	1.082224
C21	C22	1.442074
C22	H40	1.078267
C24	C28	1.382935
C24	H41	1.082082
C26	C28	1.386071
C27	H43	1.088192
C27	H44	1.083481
C27	H42	1.083478
C28	H45	1.081148
C30	H47	1.091673
C30	H46	1.090369
C30	C31	1.491686
C31	C32	1.325762
C31	H48	1.085944
C32	H49	1.082557
C32	H50	1.083954

Solvation input


CPCM Dielectric	-0.04871452Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81590861	Eh
Nuclear Repulsion	3483.03803703	Eh
Electronic Energy	-5576.85394564	Eh
One Electron Energy	-9803.52748137	Eh
Two Electron Energy	4226.67353574	Eh
Potential Energy	-4180.64075941	Eh
Kinetic Energy	2086.82485081	Eh
Virial Ratio	2.00335009
Dispersion correction	-0.027322574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.73511	-47.73323	-2.99812
y	15.86920	-15.57780	0.29140
z	5.61112	-5.91236	-0.30124
μ [Debye]			7.69472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81590861	Eh
Final Single Point Energy	-2093.84323118
CPCM Dielectric	-0.04871452	Eh
Nuclear Repulsion	3483.03803703	Eh
Dispersion correction	-0.027322574	Eh

Report data

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