butafenacil_CONF96_octanol

Title:	butafenacil_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364772
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_CONF96_octanol
Cl	3.361847	-3.036674	-0.731843
F	-6.307819	1.583246	-0.754338
F	-6.876887	-0.170671	0.335533
F	-6.011377	1.518809	1.365264
O	3.849487	-0.431422	0.299473
O	3.985298	2.145448	-0.202339
O	-2.400419	-2.102261	1.518574
O	-1.760012	0.526105	-2.103403
O	5.056717	2.557121	1.715418
O	2.351751	0.548918	1.625158
N	-2.078284	-0.763483	-0.269270
N	-4.090520	-0.694568	0.944758
C	4.942833	0.292139	0.895015
C	-0.756121	-1.286860	-0.394203
C	-4.566021	0.221826	0.040493
C	-2.833935	-1.246083	0.782045
C	6.130836	0.039464	-0.027139
C	5.236064	-0.215238	2.296855
C	1.599632	-1.090986	0.096371
C	0.292954	-0.614267	0.193647
C	-2.496488	0.171443	-1.207190
C	-3.840214	0.653012	-1.002498
C	4.648569	1.791905	0.881811
C	-0.531746	-2.455917	-1.099455
C	2.631289	-0.250072	0.764737
C	1.814912	-2.284428	-0.599415
C	-4.875813	-1.227504	2.062177
C	0.753352	-2.955688	-1.191891
C	-5.955555	0.789162	0.248613
C	3.633411	3.515164	-0.373239
C	2.646987	3.634872	-1.481794
C	2.092877	2.642533	-2.165356
H	6.998675	0.596199	0.324881
H	6.388736	-1.019890	-0.023510
H	5.922593	0.342041	-1.053252
H	6.169435	0.211675	2.660604
H	4.455830	0.026030	3.015500
H	5.359870	-1.298084	2.271000
H	0.100222	0.302281	0.735305
H	-4.217294	1.376797	-1.707326
H	-1.351807	-2.985212	-1.566576
H	-5.510277	-0.466108	2.498133
H	-5.476798	-2.077953	1.745659
H	-4.196902	-1.551677	2.841762
H	0.930888	-3.879784	-1.724293
H	4.528661	4.104649	-0.594399
H	3.203577	3.919707	0.548150
H	2.376032	4.661105	-1.708418
H	1.373604	2.851702	-2.946236
H	2.320114	1.599105	-1.988694

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	1.725230
F2	C29	1.326865
F3	C29	1.333299
F4	C29	1.335069
O5	C25	1.316573
O5	C13	1.440006
O6	C30	1.424483
O6	C23	1.319205
O7	C16	1.209732
O8	C21	1.213004
O9	C23	1.202930
O10	C25	1.207001
N11	C16	1.381729
N11	C14	1.427462
N11	C21	1.388767
N12	C16	1.381901
N12	C27	1.466060
N12	C15	1.372434
C13	C18	1.519398
C13	C17	1.524980
C13	C23	1.528419
C14	C20	1.377863
C14	C24	1.383625
C15	C29	1.515252
C15	C22	1.341845
C17	H35	1.089874
C17	H34	1.090301
C17	H33	1.089503
C18	H36	1.088921
C18	H38	1.090207
C18	H37	1.087854
C19	C25	1.489351
C19	C26	1.398130
C19	C20	1.394321
C20	H39	1.081942
C21	C22	1.442015
C22	H40	1.078349
C24	C28	1.381952
C24	H41	1.082061
C26	C28	1.388714
C27	H44	1.083403
C27	H43	1.088407
C27	H42	1.082740
C28	H45	1.081168
C30	H47	1.094244
C30	H46	1.094476
C30	C31	1.488710
C31	H48	1.085324
C31	C32	1.326285
C32	H50	1.082399
C32	H49	1.082072

Solvation input


CPCM Dielectric	-0.04552221Eh
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	-2093.81593323	Eh
Nuclear Repulsion	3539.37982048	Eh
Electronic Energy	-5633.19575371	Eh
One Electron Energy	-9916.22104315	Eh
Two Electron Energy	4283.02528944	Eh
Potential Energy	-4180.64465293	Eh
Kinetic Energy	2086.82871970	Eh
Virial Ratio	2.00334824
Dispersion correction	-0.028412069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.90976	-42.58160	-1.67184
y	8.02875	-8.76539	-0.73664
z	2.32235	-2.85859	-0.53624
μ [Debye]			4.83960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81593323	Eh
Final Single Point Energy	-2093.8443453
CPCM Dielectric	-0.04552221	Eh
Nuclear Repulsion	3539.37982048	Eh
Dispersion correction	-0.028412069	Eh

Report data

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