butafenacil_CONF802_octanol

Title:	butafenacil_CONF802_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364790
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_CONF802_octanol
Cl	3.505662	-3.488544	-1.454875
F	-4.959002	2.418932	0.962776
F	-5.806811	1.662227	-0.853324
F	-6.096347	0.583322	0.975258
O	3.320459	-0.431233	0.970194
O	2.483183	1.994345	0.585833
O	-1.620668	-1.427954	1.757872
O	-1.779573	-0.369209	-2.638724
O	4.567759	2.759102	0.294969
O	3.805937	-0.178928	-1.204019
N	-1.706385	-0.902295	-0.435959
N	-3.298143	-0.057402	1.073124
C	4.210361	0.627379	1.389065
C	-0.462646	-1.572840	-0.636432
C	-3.950291	0.517664	0.011745
C	-2.178069	-0.837945	0.860976
C	5.669286	0.280316	1.155997
C	3.931931	0.802018	2.877795
C	1.931606	-1.485656	-0.566143
C	0.699881	-0.903692	-0.308096
C	-2.286734	-0.288470	-1.540502
C	-3.504909	0.423621	-1.249427
C	3.797937	1.915543	0.668546
C	-0.416188	-2.841524	-1.186394
C	3.141439	-0.651066	-0.320745
C	1.978113	-2.750208	-1.135688
C	-3.750659	0.038094	2.464365
C	0.811161	-3.437826	-1.429733
C	-5.216292	1.301458	0.279020
C	1.861614	3.114383	-0.069816
C	0.418871	3.067663	0.306511
C	-0.555865	2.772884	-0.543912
H	5.949416	0.264042	0.105608
H	6.305059	1.005160	1.663324
H	5.882831	-0.697919	1.587709
H	4.516321	1.633913	3.269963
H	2.878994	0.997934	3.078281
H	4.225620	-0.097151	3.420438
H	0.644416	0.088919	0.119550
H	-4.018175	0.883803	-2.078596
H	-1.328699	-3.368840	-1.431220
H	-2.892032	-0.062689	3.117683
H	-4.185405	1.008475	2.669199
H	-4.463618	-0.748812	2.701882
H	0.854606	-4.430811	-1.855074
H	2.001234	3.021993	-1.148814
H	2.324448	4.045431	0.264438
H	0.185210	3.289601	1.343381
H	-1.591587	2.761762	-0.227687
H	-0.360495	2.545756	-1.585644

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	1.726391
F2	C29	1.335091
F3	C29	1.327053
F4	C29	1.332278
O5	C25	1.321703
O5	C13	1.445004
O6	C23	1.319708
O6	C30	1.438996
O7	C16	1.209640
O8	C21	1.212362
O9	C23	1.201573
O10	C25	1.201934
N11	C16	1.381545
N11	C21	1.390540
N11	C14	1.427132
N12	C16	1.381600
N12	C27	1.466097
N12	C15	1.372051
C13	C17	1.517641
C13	C23	1.532517
C13	C18	1.524578
C14	C24	1.383537
C14	C20	1.380954
C15	C22	1.340807
C15	C29	1.512788
C17	H34	1.089489
C17	H33	1.087223
C17	H35	1.090376
C18	H37	1.089612
C18	H36	1.089659
C18	H38	1.090513
C19	C25	1.490120
C19	C26	1.387673
C19	C20	1.386512
C20	H39	1.082236
C21	C22	1.440746
C22	H40	1.078300
C24	H41	1.081979
C24	C28	1.386065
C26	C28	1.386022
C27	H44	1.088093
C27	H42	1.083615
C27	H43	1.082867
C28	H45	1.081121
C30	H47	1.092150
C30	H46	1.091909
C30	C31	1.491748
C31	H48	1.085796
C31	C32	1.326734
C32	H49	1.082978
C32	H50	1.083957

Solvation input


CPCM Dielectric	-0.04763725Eh
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	-2093.81288235	Eh
Nuclear Repulsion	3644.21793061	Eh
Electronic Energy	-5738.03081296	Eh
One Electron Energy	-10124.81322621	Eh
Two Electron Energy	4386.78241325	Eh
Potential Energy	-4180.66834885	Eh
Kinetic Energy	2086.85546650	Eh
Virial Ratio	2.00333392
Dispersion correction	-0.031292018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.01379	-29.91178	-2.89798
y	11.71575	-11.36235	0.35340
z	14.98837	-12.68289	2.30548
μ [Debye]			9.45550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81288235	Eh
Final Single Point Energy	-2093.84417436
CPCM Dielectric	-0.04763725	Eh
Nuclear Repulsion	3644.21793061	Eh
Dispersion correction	-0.031292018	Eh

Report data

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