butafenacil_CONF676_octanol

Title:	butafenacil_CONF676_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364829
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_CONF676_octanol
Cl	3.291344	-3.600797	0.412137
F	-6.081932	0.843384	-2.158151
F	-6.772490	-0.264739	-0.460714
F	-5.974827	1.725174	-0.211293
O	2.658268	0.508043	-0.863412
O	3.478666	2.060846	1.172128
O	-2.371512	-1.210662	1.854422
O	-1.603619	-0.940569	-2.596246
O	5.555564	2.082318	0.339794
O	3.905282	-0.745622	0.498262
N	-1.997812	-1.076277	-0.365456
N	-4.030790	-0.340084	0.561257
C	3.727497	1.444407	-1.093990
C	-0.714536	-1.666851	-0.160116
C	-4.444546	-0.002069	-0.703598
C	-2.779973	-0.893613	0.760681
C	3.054746	2.671973	-1.698087
C	4.744866	0.855244	-2.056446
C	1.680929	-1.430362	-0.033323
C	0.414872	-0.876365	-0.216889
C	-2.357757	-0.744674	-1.667060
C	-3.675589	-0.174049	-1.788373
C	4.377293	1.865875	0.224647
C	-0.609186	-3.027726	0.070263
C	2.874194	-0.545334	-0.088669
C	1.776931	-2.802206	0.211281
C	-4.868409	-0.158831	1.750890
C	0.638042	-3.593086	0.256760
C	-5.831801	0.581459	-0.881101
C	3.934511	2.509677	2.462641
C	4.154908	3.985587	2.477703
C	3.450387	4.811617	3.239752
H	2.607253	2.419154	-2.659806
H	2.276061	3.072378	-1.049131
H	3.793056	3.454956	-1.868660
H	5.466182	1.615164	-2.352707
H	5.294645	0.015537	-1.634701
H	4.236191	0.517178	-2.959436
H	0.307766	0.185651	-0.390931
H	-4.005387	0.095922	-2.778684
H	-1.492145	-3.652410	0.100518
H	-5.748559	-0.794730	1.710856
H	-4.293485	-0.442162	2.622836
H	-5.155933	0.880839	1.872104
H	0.724086	-4.656149	0.433833
H	4.839906	1.967229	2.743184
H	3.142658	2.226804	3.154578
H	4.945247	4.376360	1.845097
H	3.649667	5.875551	3.250045
H	2.657410	4.458126	3.888664

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	1.723815
F2	C29	1.327414
F3	C29	1.333294
F4	C29	1.333110
O5	C25	1.325313
O5	C13	1.439859
O6	C23	1.320327
O6	C30	1.440371
O7	C16	1.209806
O8	C21	1.212636
O9	C23	1.203507
O10	C25	1.203223
N11	C21	1.390573
N11	C14	1.427494
N11	C16	1.383230
N12	C27	1.466180
N12	C15	1.373065
N12	C16	1.382283
C13	C18	1.519366
C13	C23	1.529272
C13	C17	1.524613
C14	C24	1.384252
C14	C20	1.379730
C15	C22	1.340749
C15	C29	1.515417
C17	H35	1.089614
C17	H34	1.089871
C17	H33	1.090445
C18	H36	1.088828
C18	H37	1.088684
C18	H38	1.090151
C19	C26	1.396783
C19	C20	1.394098
C19	C25	1.486681
C20	H39	1.081499
C21	C22	1.441184
C22	H40	1.078131
C24	H41	1.082018
C24	C28	1.382024
C26	C28	1.387310
C27	H43	1.082176
C27	H44	1.085484
C27	H42	1.086570
C28	H45	1.081139
C30	C31	1.492351
C30	H47	1.088956
C30	H46	1.092105
C31	C32	1.326422
C31	H48	1.085140
C32	H49	1.082485
C32	H50	1.083907

Solvation input


CPCM Dielectric	-0.04596398Eh
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	-2093.81510739	Eh
Nuclear Repulsion	3493.14967552	Eh
Electronic Energy	-5586.96478291	Eh
One Electron Energy	-9823.53972173	Eh
Two Electron Energy	4236.57493882	Eh
Potential Energy	-4180.65231041	Eh
Kinetic Energy	2086.83720302	Eh
Virial Ratio	2.00334377
Dispersion correction	-0.026564004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.01293	-38.51514	-3.50221
y	23.54066	-22.50088	1.03978
z	7.93927	-7.61390	0.32537
μ [Debye]			9.32271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81510739	Eh
Final Single Point Energy	-2093.84167139
CPCM Dielectric	-0.04596398	Eh
Nuclear Repulsion	3493.14967552	Eh
Dispersion correction	-0.026564004	Eh

Report data

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