butafenacil_CONF844_water

Title:	butafenacil_CONF844_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364589
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_CONF844_water
Cl	3.172820	-2.869547	-0.782709
F	-7.252191	-0.425175	-0.146332
F	-6.504662	0.845503	1.430650
F	-6.561694	1.552401	-0.590226
O	2.263538	1.087005	-0.015119
O	5.464994	2.055387	1.056428
O	-2.668242	-2.255437	1.452500
O	-2.096281	0.426683	-2.147798
O	4.884353	0.975410	-0.815258
O	3.247303	-0.528515	1.184496
N	-2.394032	-0.930134	-0.356840
N	-4.462246	-1.049139	0.753023
C	3.176141	2.098573	0.455715
C	-1.046180	-1.390022	-0.461424
C	-4.923777	-0.048560	-0.065666
C	-3.148124	-1.461478	0.672353
C	2.892022	2.444941	1.907953
C	2.924213	3.304828	-0.442572
C	1.299473	-1.022477	-0.094014
C	-0.016624	-0.579590	-0.022911
C	-2.830434	0.024379	-1.266015
C	-4.178169	0.482567	-1.046389
C	4.599375	1.615961	0.165517
C	-0.781439	-2.634531	-1.006197
C	2.383180	-0.152061	0.435156
C	1.558269	-2.283197	-0.626711
C	-5.261842	-1.675855	1.811686
C	0.525361	-3.081064	-1.092152
C	-6.325109	0.483551	0.160139
C	6.864854	1.786375	0.831830
C	7.433621	2.705584	-0.195890
C	8.050107	2.281215	-1.290632
H	3.441830	3.339624	2.195049
H	1.830781	2.668424	2.018536
H	3.150911	1.650192	2.603992
H	3.045696	3.053950	-1.495991
H	1.913726	3.682443	-0.286358
H	3.622700	4.103810	-0.197472
H	-0.239002	0.391591	0.399878
H	-4.546537	1.264562	-1.690820
H	-1.587545	-3.260431	-1.365101
H	-6.296479	-1.776451	1.508078
H	-4.890468	-2.679622	1.980875
H	-5.195447	-1.116130	2.742056
H	0.737307	-4.049109	-1.523928
H	7.014162	0.738594	0.567472
H	7.325409	1.961223	1.803601
H	7.350028	3.768436	0.008000
H	8.487808	2.975431	-1.995936
H	8.149570	1.226337	-1.517870

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	1.724795
F2	C29	1.333862
F3	C29	1.333209
F4	C29	1.327200
O5	C13	1.441457
O5	C25	1.323762
O6	C30	1.443059
O6	C23	1.317617
O7	C16	1.212141
O8	C21	1.215883
O9	C23	1.205586
O10	C25	1.204133
N11	C21	1.388575
N11	C16	1.382107
N11	C14	1.427985
N12	C27	1.467274
N12	C16	1.379655
N12	C15	1.372742
C13	C17	1.519766
C13	C18	1.524939
C13	C23	1.530596
C14	C24	1.384077
C14	C20	1.381694
C15	C29	1.515870
C15	C22	1.341583
C17	H33	1.088655
C17	H34	1.090140
C17	H35	1.087713
C18	H38	1.089188
C18	H36	1.089674
C18	H37	1.089991
C19	C26	1.392895
C19	C20	1.390437
C19	C25	1.487302
C20	H39	1.082310
C21	C22	1.440334
C22	H40	1.078194
C24	C28	1.383657
C24	H41	1.081836
C26	C28	1.385686
C27	H44	1.087791
C27	H42	1.082946
C27	H43	1.083555
C28	H45	1.080955
C30	H46	1.090882
C30	H47	1.089505
C30	C31	1.491526
C31	H48	1.085455
C31	C32	1.326124
C32	H49	1.082114
C32	H50	1.083650

Solvation input


CPCM Dielectric	-0.06363841Eh
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	-2093.80633535	Eh
Nuclear Repulsion	3458.11840511	Eh
Electronic Energy	-5551.92474046	Eh
One Electron Energy	-9754.55214167	Eh
Two Electron Energy	4202.62740121	Eh
Potential Energy	-4180.61585036	Eh
Kinetic Energy	2086.80951502	Eh
Virial Ratio	2.00335288
Dispersion correction	-0.026763178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.94779	-48.35733	-2.40955
y	19.16792	-17.84546	1.32246
z	5.97639	-4.78116	1.19524
μ [Debye]			7.61836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80633535	Eh
Final Single Point Energy	-2093.83309852
CPCM Dielectric	-0.06363841	Eh
Nuclear Repulsion	3458.11840511	Eh
Dispersion correction	-0.026763178	Eh

Report data

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