butafenacil_CONF117_octanol

Title:	butafenacil_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364965
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_CONF117_octanol
Cl	3.322632	-3.106601	-0.578964
F	-6.998351	-0.422236	-0.457721
F	-6.451940	0.837235	1.209478
F	-6.292654	1.574115	-0.790190
O	3.678469	-0.282008	-0.022934
O	3.474971	2.344712	-0.322742
O	-2.559440	-2.249119	1.521810
O	-1.742258	0.444765	-2.018563
O	4.834184	2.704369	1.418823
O	2.379094	0.424504	1.649782
N	-2.163975	-0.923272	-0.262331
N	-4.293783	-1.010401	0.731560
C	4.797525	0.521545	0.395036
C	-0.831538	-1.431684	-0.328868
C	-4.700855	-0.019063	-0.126224
C	-2.981074	-1.444580	0.722819
C	5.770680	0.464834	-0.777487
C	5.437890	-0.043528	1.651366
C	1.520107	-1.167329	0.119113
C	0.208775	-0.708696	0.217798
C	-2.531156	0.045515	-1.188844
C	-3.889045	0.509739	-1.054204
C	4.361766	1.975416	0.588209
C	-0.590015	-2.636667	-0.965288
C	2.567402	-0.273749	0.684976
C	1.752475	-2.395961	-0.500853
C	-5.157551	-1.624619	1.743648
C	0.700986	-3.126093	-1.034953
C	-6.124601	0.495046	-0.035151
C	2.981099	3.681825	-0.281827
C	3.872176	4.669577	-0.955488
C	4.985834	4.413232	-1.627329
H	6.636431	1.095038	-0.577215
H	6.125526	-0.556917	-0.916224
H	5.308635	0.797412	-1.706872
H	6.378081	0.467969	1.852345
H	4.809815	0.051957	2.534691
H	5.665901	-1.098776	1.500318
H	0.007536	0.233742	0.710688
H	-4.213089	1.286245	-1.728240
H	-1.404234	-3.200633	-1.401029
H	-5.149182	-1.054433	2.669507
H	-6.171557	-1.729645	1.379933
H	-4.796112	-2.624485	1.950831
H	0.889339	-4.079693	-1.508470
H	2.781755	3.988385	0.748137
H	2.016255	3.646868	-0.791610
H	3.517850	5.692677	-0.873599
H	5.547466	5.217656	-2.083745
H	5.390678	3.416620	-1.753568

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	1.725255
F2	C29	1.335444
F3	C29	1.331670
F4	C29	1.327673
O5	C25	1.317450
O5	C13	1.439681
O6	C23	1.323864
O6	C30	1.425993
O7	C16	1.209729
O8	C21	1.212516
O9	C23	1.201861
O10	C25	1.205764
N11	C21	1.389891
N11	C16	1.382003
N11	C14	1.427690
N12	C15	1.372681
N12	C16	1.382676
N12	C27	1.465497
C13	C17	1.524814
C13	C18	1.519125
C13	C23	1.530014
C14	C24	1.383961
C14	C20	1.379785
C15	C29	1.516461
C15	C22	1.341571
C17	H33	1.089399
C17	H35	1.089885
C17	H34	1.090476
C18	H36	1.089027
C18	H38	1.090116
C18	H37	1.088053
C19	C26	1.395668
C19	C20	1.392722
C19	C25	1.488460
C20	H39	1.082417
C21	C22	1.441352
C22	H40	1.078096
C24	C28	1.382416
C24	H41	1.082072
C26	C28	1.387078
C27	H42	1.087381
C27	H43	1.082371
C27	H44	1.083187
C28	H45	1.081225
C30	H47	1.091799
C30	H46	1.092951
C30	C31	1.491138
C31	C32	1.325638
C31	H48	1.085811
C32	H49	1.082055
C32	H50	1.083084

Solvation input


CPCM Dielectric	-0.04764624Eh
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	-2093.81589519	Eh
Nuclear Repulsion	3497.20326220	Eh
Electronic Energy	-5591.01915739	Eh
One Electron Energy	-9831.71534768	Eh
Two Electron Energy	4240.69619029	Eh
Potential Energy	-4180.63977967	Eh
Kinetic Energy	2086.82388448	Eh
Virial Ratio	2.00335055
Dispersion correction	-0.027843714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.41971	-47.49576	-2.07605
y	13.49259	-14.27087	-0.77828
z	1.18249	-2.05961	-0.87712
μ [Debye]			6.06049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81589519	Eh
Final Single Point Energy	-2093.8437389
CPCM Dielectric	-0.04764624	Eh
Nuclear Repulsion	3497.2032622	Eh
Dispersion correction	-0.027843714	Eh

Report data

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