butafenacil_CONF9_octanol

Title:	butafenacil_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364775
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_CONF9_octanol
Cl	3.446606	-3.107426	-0.258555
F	-6.537670	0.359328	-1.652262
F	-6.685623	0.241982	0.479783
F	-5.925312	2.028497	-0.460432
O	3.901556	-0.296370	-0.202890
O	3.733423	1.865649	1.274809
O	-1.789043	-0.035428	1.725815
O	-2.245059	-1.718810	-2.446079
O	4.988748	3.050446	-0.146739
O	2.483844	1.080674	-1.231387
N	-2.028465	-0.874134	-0.353932
N	-3.765061	0.345590	0.657348
C	4.986737	0.645025	-0.308236
C	-0.698068	-1.385919	-0.286511
C	-4.525598	0.128182	-0.465981
C	-2.486889	-0.174352	0.746468
C	5.482566	0.757751	-1.740308
C	6.079110	0.084070	0.595470
C	1.678436	-1.013169	-0.483192
C	0.367140	-0.541992	-0.515550
C	-2.741345	-1.107588	-1.523844
C	-4.075663	-0.564509	-1.522210
C	4.555815	2.001428	0.251688
C	-0.484255	-2.728427	-0.027855
C	2.723960	0.025503	-0.696743
C	1.884927	-2.374558	-0.241846
C	-4.246084	1.113352	1.810030
C	0.807274	-3.220897	-0.017642
C	-5.930731	0.696222	-0.519985
C	3.183204	3.032050	1.880039
C	1.939229	2.674088	2.616247
C	1.341943	1.490372	2.657111
H	4.767017	1.232701	-2.407823
H	6.404964	1.335603	-1.771057
H	5.708161	-0.237046	-2.125383
H	6.423865	-0.876651	0.211759
H	6.931115	0.762822	0.613301
H	5.731737	-0.056340	1.619024
H	0.184426	0.505442	-0.715395
H	-4.677153	-0.733185	-2.400812
H	-1.316252	-3.395445	0.155797
H	-4.520839	2.122421	1.517962
H	-5.082287	0.615821	2.292979
H	-3.443543	1.188022	2.532406
H	0.976661	-4.273301	0.163179
H	2.954525	3.788691	1.123983
H	3.917613	3.473649	2.560302
H	1.501610	3.512021	3.149235
H	0.427651	1.363390	3.222209
H	1.723466	0.610091	2.156985

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	1.725171
F2	C29	1.328128
F3	C29	1.332566
F4	C29	1.333616
O5	C13	1.440465
O5	C25	1.316900
O6	C30	1.424618
O6	C23	1.319675
O7	C16	1.210541
O8	C21	1.212604
O9	C23	1.202753
O10	C25	1.207015
N11	C14	1.427034
N11	C21	1.389746
N11	C16	1.382291
N12	C27	1.466123
N12	C15	1.373882
N12	C16	1.382753
C13	C17	1.519666
C13	C18	1.524675
C13	C23	1.529391
C14	C24	1.383816
C14	C20	1.378165
C15	C29	1.516570
C15	C22	1.340851
C17	H35	1.090320
C17	H33	1.087733
C17	H34	1.088888
C18	H37	1.089465
C18	H38	1.089975
C18	H36	1.090447
C19	C26	1.397951
C19	C25	1.489149
C19	C20	1.393755
C20	H39	1.081869
C21	C22	1.440605
C22	H40	1.078046
C24	C28	1.382273
C24	H41	1.082063
C26	C28	1.388486
C27	H44	1.082347
C27	H42	1.085824
C27	H43	1.086284
C28	H45	1.081176
C30	H46	1.093810
C30	H47	1.094132
C30	C31	1.489165
C31	C32	1.326501
C31	H48	1.085227
C32	H50	1.081934
C32	H49	1.082308

Solvation input


CPCM Dielectric	-0.04486674Eh
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	-2093.81478423	Eh
Nuclear Repulsion	3568.37650790	Eh
Electronic Energy	-5662.19129214	Eh
One Electron Energy	-9974.13114572	Eh
Two Electron Energy	4311.93985359	Eh
Potential Energy	-4180.64689794	Eh
Kinetic Energy	2086.83211371	Eh
Virial Ratio	2.00334606
Dispersion correction	-0.029550357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.05154	-41.66068	-1.60914
y	12.02539	-12.37822	-0.35283
z	13.38496	-11.56176	1.82321
μ [Debye]			6.24574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81478423	Eh
Final Single Point Energy	-2093.84433459
CPCM Dielectric	-0.04486674	Eh
Nuclear Repulsion	3568.3765079	Eh
Dispersion correction	-0.029550357	Eh

Report data

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