butafenacil_CONF164_water

Title:	butafenacil_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364746
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_CONF164_water
Cl	3.399065	-3.710938	0.584779
F	-5.915388	0.890392	-1.957175
F	-6.133456	1.060543	0.168014
F	-5.054836	2.567814	-0.943028
O	3.128042	0.139589	-1.068391
O	2.784992	2.002327	0.716999
O	-1.596130	-0.071518	1.825694
O	-1.928717	-1.857266	-2.319211
O	4.964544	2.497199	0.765372
O	3.975674	-0.716311	0.819813
N	-1.740701	-0.921880	-0.263185
N	-3.307400	0.646445	0.517297
C	4.075027	1.229181	-1.093295
C	-0.503018	-1.601359	-0.053638
C	-4.007858	0.478171	-0.651107
C	-2.182454	-0.111894	0.764783
C	3.566063	2.172454	-2.177051
C	5.476855	0.746277	-1.418726
C	1.898012	-1.522800	-0.001222
C	0.675168	-0.900054	-0.223240
C	-2.386353	-1.108177	-1.477902
C	-3.602965	-0.352899	-1.623173
C	4.015551	1.965094	0.247661
C	-0.484561	-2.937893	0.302065
C	3.125511	-0.686736	-0.033255
C	1.911930	-2.869629	0.355737
C	-3.714091	1.534222	1.612604
C	0.728855	-3.578043	0.491588
C	-5.290798	1.258049	-0.845811
C	2.550521	2.564540	2.021867
C	1.141942	2.232248	2.373015
C	0.233072	3.142478	2.694579
H	4.200815	3.056175	-2.225184
H	3.604825	1.679320	-3.148383
H	2.542058	2.494736	-1.990986
H	5.913374	0.130319	-0.635937
H	5.455342	0.169938	-2.343555
H	6.132171	1.600606	-1.582205
H	0.638728	0.146053	-0.497661
H	-4.157335	-0.479332	-2.539153
H	-1.407690	-3.486786	0.431356
H	-4.298864	0.996691	2.355846
H	-2.825794	1.938133	2.086117
H	-4.277621	2.380932	1.245369
H	0.749755	-4.626841	0.752407
H	2.720680	3.642533	2.002158
H	3.246021	2.114410	2.734823
H	0.886681	1.177011	2.380620
H	-0.774811	2.859325	2.971325
H	0.461519	4.202110	2.699047

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	1.723900
F2	C29	1.326806
F3	C29	1.333012
F4	C29	1.334396
O5	C13	1.443818
O5	C25	1.324510
O6	C30	1.440049
O6	C23	1.317551
O7	C16	1.212822
O8	C21	1.215881
O9	C23	1.204885
O10	C25	1.204731
N11	C21	1.388204
N11	C16	1.381282
N11	C14	1.427397
N12	C15	1.372634
N12	C27	1.467393
N12	C16	1.379069
C13	C18	1.517967
C13	C23	1.530774
C13	C17	1.524249
C14	C20	1.381563
C14	C24	1.383181
C15	C29	1.513953
C15	C22	1.341465
C17	H34	1.090032
C17	H35	1.089528
C17	H33	1.089123
C18	H38	1.089056
C18	H37	1.089926
C18	H36	1.087526
C19	C26	1.393399
C19	C25	1.485524
C19	C20	1.390127
C20	H39	1.082116
C21	C22	1.439338
C22	H40	1.078114
C24	C28	1.384951
C24	H41	1.081743
C26	C28	1.385631
C27	H43	1.084634
C27	H42	1.087799
C27	H44	1.081363
C28	H45	1.080944
C30	H46	1.091518
C30	C31	1.489234
C30	H47	1.092997
C31	H48	1.085698
C31	C32	1.325883
C32	H49	1.082863
C32	H50	1.083987

Solvation input


CPCM Dielectric	-0.05758491Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80641124	Eh
Nuclear Repulsion	3608.07332554	Eh
Electronic Energy	-5701.87973677	Eh
One Electron Energy	-10052.79498028	Eh
Two Electron Energy	4350.91524350	Eh
Potential Energy	-4180.62922047	Eh
Kinetic Energy	2086.82280923	Eh
Virial Ratio	2.00334652
Dispersion correction	-0.029778706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.75018	-32.03948	-3.28930
y	18.97590	-17.45586	1.52004
z	6.05182	-6.33456	-0.28274
μ [Debye]			9.23830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80641124	Eh
Final Single Point Energy	-2093.83618994
CPCM Dielectric	-0.05758491	Eh
Nuclear Repulsion	3608.07332554	Eh
Dispersion correction	-0.029778706	Eh

Report data

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