butafenacil_CONF811_octanol

Title:	butafenacil_CONF811_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364788
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_CONF811_octanol
Cl	3.377883	-3.675780	0.416982
F	-5.673355	1.948852	0.127202
F	-5.598002	1.639253	-1.990698
F	-6.514666	0.158424	-0.742073
O	3.155395	0.225945	-0.902213
O	3.019531	2.168342	0.869028
O	-2.227100	-1.171816	1.821942
O	-1.299796	-0.541765	-2.566282
O	5.246726	2.364393	0.923058
O	3.896685	-0.690366	1.000379
N	-1.779107	-0.894594	-0.376264
N	-3.843503	-0.231285	0.536785
C	4.204956	1.214351	-0.927686
C	-0.529259	-1.558031	-0.187358
C	-4.167648	0.322107	-0.675812
C	-2.593835	-0.784850	0.736475
C	3.787972	2.198896	-2.014332
C	5.545919	0.584442	-1.258942
C	1.861064	-1.456133	0.028977
C	0.639663	-0.822021	-0.168875
C	-2.075511	-0.404993	-1.644105
C	-3.349014	0.264479	-1.736906
C	4.239200	1.958102	0.408235
C	-0.495706	-2.934464	-0.040534
C	3.090876	-0.623403	0.110136
C	1.886145	-2.837137	0.200451
C	-4.717720	-0.216072	1.713253
C	0.714656	-3.576271	0.152362
C	-5.501454	1.024723	-0.818471
C	2.863776	2.851920	2.109244
C	1.421712	3.144264	2.334306
C	0.420456	2.929206	1.491492
H	3.779420	1.701599	-2.984691
H	2.797460	2.615089	-1.831280
H	4.500577	3.021512	-2.067039
H	6.286738	1.361167	-1.442253
H	5.924267	-0.061641	-0.470063
H	5.454360	-0.002011	-2.173313
H	0.599096	0.253602	-0.282103
H	-3.608569	0.699632	-2.688802
H	-1.409073	-3.513510	-0.076692
H	-4.536703	0.663826	2.327720
H	-5.760968	-0.258847	1.427774
H	-4.521704	-1.102934	2.305601
H	0.743232	-4.651368	0.262872
H	3.435573	3.785023	2.110640
H	3.255638	2.233364	2.922654
H	1.220058	3.589647	3.303223
H	-0.592083	3.192225	1.768759
H	0.551648	2.497669	0.507668

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	1.724961
F2	C29	1.333365
F3	C29	1.327059
F4	C29	1.335256
O5	C13	1.441934
O5	C25	1.323029
O6	C23	1.320653
O6	C30	1.424666
O7	C16	1.209329
O8	C21	1.212786
O9	C23	1.202175
O10	C25	1.202641
N11	C21	1.391037
N11	C14	1.427569
N11	C16	1.383479
N12	C27	1.465798
N12	C16	1.381297
N12	C15	1.371752
C13	C18	1.518123
C13	C17	1.524468
C13	C23	1.529387
C14	C24	1.384648
C14	C20	1.381460
C15	C22	1.341418
C15	C29	1.514285
C17	H33	1.090401
C17	H35	1.089624
C17	H34	1.089880
C18	H36	1.088907
C18	H37	1.087612
C18	H38	1.090130
C19	C25	1.487435
C19	C26	1.391835
C19	C20	1.390347
C20	H39	1.082327
C21	C22	1.441740
C22	H40	1.078347
C24	C28	1.383510
C24	H41	1.082054
C26	C28	1.386008
C27	H42	1.088374
C27	H43	1.082448
C27	H44	1.084354
C28	H45	1.081139
C30	H46	1.094365
C30	H47	1.094442
C30	C31	1.488512
C31	H48	1.085279
C31	C32	1.326310
C32	H49	1.082262
C32	H50	1.082287

Solvation input


CPCM Dielectric	-0.04829062Eh
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	-2093.81592571	Eh
Nuclear Repulsion	3577.76056760	Eh
Electronic Energy	-5671.57649331	Eh
One Electron Energy	-9992.39474136	Eh
Two Electron Energy	4320.81824805	Eh
Potential Energy	-4180.64422302	Eh
Kinetic Energy	2086.82829732	Eh
Virial Ratio	2.00334844
Dispersion correction	-0.028697392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.16764	-32.42827	-3.26062
y	16.67942	-15.89355	0.78586
z	4.97685	-5.24276	-0.26591
μ [Debye]			8.55191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81592571	Eh
Final Single Point Energy	-2093.8446231
CPCM Dielectric	-0.04829062	Eh
Nuclear Repulsion	3577.7605676	Eh
Dispersion correction	-0.028697392	Eh

Report data

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