butafenacil_CONF20_octanol

Title:	butafenacil_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364934
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_CONF20_octanol
Cl	3.469546	-3.096172	-0.759612
F	-6.059710	1.829113	0.094449
F	-6.644811	0.277425	-1.261163
F	-6.584714	-0.128951	0.838854
O	3.971038	-0.334581	-0.298048
O	3.766308	1.460055	1.602475
O	-1.564834	0.055116	1.607908
O	-2.347569	-1.554243	-2.548536
O	4.904722	2.963717	0.387360
O	2.570337	1.208463	-1.086046
N	-1.976553	-0.805648	-0.439862
N	-3.668846	0.284118	0.779183
C	5.045415	0.619646	-0.178838
C	-0.646583	-1.322407	-0.487016
C	-4.521322	0.074596	-0.277182
C	-2.354504	-0.138373	0.711318
C	5.593763	1.008108	-1.540136
C	6.113499	-0.090518	0.645458
C	1.733844	-0.962667	-0.665708
C	0.429139	-0.471015	-0.623074
C	-2.781505	-1.007988	-1.556868
C	-4.133441	-0.530427	-1.409368
C	4.549765	1.836883	0.608202
C	-0.447968	-2.690512	-0.411796
C	2.796264	0.078122	-0.727084
C	1.922101	-2.346979	-0.616144
C	-4.035692	1.052783	1.973132
C	0.833978	-3.199590	-0.493084
C	-5.964339	0.522023	-0.147942
C	3.027270	2.431030	2.365785
C	1.573255	2.156493	2.171214
C	0.710578	3.059717	1.725638
H	4.891884	1.583657	-2.139219
H	6.499284	1.601434	-1.419987
H	5.865045	0.107955	-2.092081
H	6.498008	-0.950336	0.095984
H	6.946603	0.585583	0.834726
H	5.729658	-0.437943	1.604401
H	0.264535	0.596658	-0.682439
H	-4.806324	-0.695146	-2.235672
H	-1.286228	-3.364860	-0.296008
H	-5.034916	0.805982	2.310152
H	-3.359536	0.791984	2.777643
H	-3.955725	2.121764	1.785137
H	0.987070	-4.269164	-0.457887
H	3.288377	3.448074	2.073814
H	3.320841	2.287794	3.407450
H	1.229416	1.159119	2.429364
H	-0.342617	2.830325	1.624609
H	1.018359	4.065238	1.462719

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	1.725242
F2	C29	1.332792
F3	C29	1.327453
F4	C29	1.335065
O5	C13	1.441890
O5	C25	1.317000
O6	C30	1.439309
O6	C23	1.320751
O7	C16	1.210327
O8	C21	1.212477
O9	C23	1.201882
O10	C25	1.207298
N11	C14	1.427615
N11	C16	1.383227
N11	C21	1.391615
N12	C15	1.373507
N12	C27	1.466607
N12	C16	1.382244
C13	C18	1.524664
C13	C17	1.518131
C13	C23	1.531916
C14	C24	1.384492
C14	C20	1.378607
C15	C29	1.516309
C15	C22	1.341026
C17	H35	1.090189
C17	H33	1.087562
C17	H34	1.089238
C18	H37	1.089494
C18	H36	1.090438
C18	H38	1.089775
C19	C25	1.488538
C19	C26	1.397933
C19	C20	1.394917
C20	H39	1.081917
C21	C22	1.441371
C22	H40	1.078277
C24	H41	1.082050
C24	C28	1.381721
C26	C28	1.387840
C27	H44	1.088328
C27	H42	1.083024
C27	H43	1.082793
C28	H45	1.081048
C30	H46	1.089863
C30	C31	1.492444
C30	H47	1.091681
C31	H48	1.086104
C31	C32	1.326108
C32	H49	1.082611
C32	H50	1.083941

Solvation input


CPCM Dielectric	-0.04461315Eh
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	-2093.81252037	Eh
Nuclear Repulsion	3578.35477289	Eh
Electronic Energy	-5672.16729327	Eh
One Electron Energy	-9994.19798967	Eh
Two Electron Energy	4322.03069640	Eh
Potential Energy	-4180.63470795	Eh
Kinetic Energy	2086.82218757	Eh
Virial Ratio	2.00334975
Dispersion correction	-0.029739637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.39830	-41.15511	-1.75681
y	14.03313	-14.76885	-0.73572
z	11.98285	-10.14177	1.84108
μ [Debye]			6.73324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81252037	Eh
Final Single Point Energy	-2093.84226001
CPCM Dielectric	-0.04461315	Eh
Nuclear Repulsion	3578.35477289	Eh
Dispersion correction	-0.029739637	Eh

Report data

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