butafenacil_CONF681_octanol

Title:	butafenacil_CONF681_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364827
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_CONF681_octanol
Cl	3.346199	-3.708116	0.183581
F	-6.038432	0.926572	-2.005621
F	-6.644137	0.090462	-0.128867
F	-5.642577	2.001301	-0.196420
O	2.755684	0.410531	-0.879343
O	3.125908	1.966968	1.237973
O	-2.240889	-1.267612	1.834501
O	-1.659976	-1.048622	-2.646319
O	5.290626	2.228872	0.732164
O	3.900302	-0.815959	0.596681
N	-1.940363	-1.125167	-0.397849
N	-3.863879	-0.235842	0.622634
C	3.784768	1.413475	-0.962759
C	-0.662243	-1.744164	-0.248317
C	-4.335681	0.090274	-0.624172
C	-2.660222	-0.901331	0.760759
C	3.134171	2.579489	-1.699115
C	4.985163	0.895171	-1.736610
C	1.732658	-1.523777	-0.110534
C	0.469926	-0.954552	-0.257150
C	-2.355100	-0.800905	-1.684031
C	-3.647699	-0.165818	-1.746318
C	4.176486	1.890689	0.435563
C	-0.560780	-3.117908	-0.116198
C	2.922926	-0.632611	-0.080191
C	1.825834	-2.908128	0.037543
C	-4.606518	0.000579	1.863449
C	0.686533	-3.699089	0.024071
C	-5.679808	0.781130	-0.735900
C	3.331228	2.418829	2.575386
C	3.371023	3.903729	2.704911
C	3.158069	4.795358	1.747414
H	2.231447	2.926874	-1.197043
H	3.831847	3.413092	-1.771105
H	2.870344	2.277269	-2.713159
H	5.679315	1.709068	-1.940652
H	5.530493	0.112926	-1.212552
H	4.653847	0.501094	-2.697574
H	0.366376	0.117334	-0.359961
H	-4.020563	0.094901	-2.723503
H	-1.446171	-3.739813	-0.124067
H	-5.129951	0.948406	1.833444
H	-5.306986	-0.808448	2.061154
H	-3.903098	0.058234	2.685291
H	0.771645	-4.772533	0.120960
H	4.236052	1.974870	2.998209
H	2.489686	2.019963	3.145265
H	3.585347	4.241272	3.714383
H	3.205477	5.854304	1.965270
H	2.932114	4.528774	0.722171

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	1.724186
F2	C29	1.327387
F3	C29	1.332457
F4	C29	1.334632
O5	C25	1.324673
O5	C13	1.439399
O6	C23	1.324158
O6	C30	1.426537
O7	C16	1.209514
O8	C21	1.212666
O9	C23	1.201519
O10	C25	1.202928
N11	C21	1.389754
N11	C14	1.427973
N11	C16	1.382271
N12	C27	1.465275
N12	C15	1.372397
N12	C16	1.382297
C13	C18	1.519353
C13	C23	1.528555
C13	C17	1.524823
C14	C20	1.380352
C14	C24	1.383807
C15	C29	1.515402
C15	C22	1.340938
C17	H34	1.089417
C17	H33	1.089800
C17	H35	1.090517
C18	H36	1.088994
C18	H37	1.088085
C18	H38	1.090192
C19	C26	1.395362
C19	C20	1.392841
C19	C25	1.487224
C20	H39	1.081773
C21	C22	1.441536
C22	H40	1.077911
C24	H41	1.082010
C24	C28	1.383198
C26	C28	1.387014
C27	H44	1.083304
C27	H42	1.083171
C27	H43	1.088240
C28	H45	1.081163
C30	H47	1.091810
C30	C31	1.491070
C30	H46	1.092971
C31	H48	1.085773
C31	C32	1.325576
C32	H49	1.082162
C32	H50	1.083165

Solvation input


CPCM Dielectric	-0.04850231Eh
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	-2093.81651329	Eh
Nuclear Repulsion	3522.38502775	Eh
Electronic Energy	-5616.20154104	Eh
One Electron Energy	-9881.76223017	Eh
Two Electron Energy	4265.56068914	Eh
Potential Energy	-4180.64537505	Eh
Kinetic Energy	2086.82886176	Eh
Virial Ratio	2.00334845
Dispersion correction	-0.027504115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.81218	-37.17492	-3.36274
y	22.87038	-21.89415	0.97623
z	6.54277	-6.27260	0.27018
μ [Debye]			8.92676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81651329	Eh
Final Single Point Energy	-2093.8440174
CPCM Dielectric	-0.04850231	Eh
Nuclear Repulsion	3522.38502775	Eh
Dispersion correction	-0.027504115	Eh

Report data

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