butafenacil_CONF744_water

Title:	butafenacil_CONF744_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364612
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_CONF744_water
Cl	3.369480	-3.901586	0.245230
F	-5.156029	2.389975	-0.899474
F	-6.053054	0.724967	-1.903429
F	-6.150503	0.841510	0.233082
O	3.102129	0.135006	-0.961051
O	2.398261	1.664295	1.009705
O	-1.528285	-0.283525	1.621289
O	-2.015341	-1.899109	-2.579865
O	4.475657	2.446787	1.307884
O	3.882604	-0.946340	0.839649
N	-1.769702	-1.075975	-0.481662
N	-3.313792	0.449788	0.421669
C	3.932518	1.294346	-0.742307
C	-0.530140	-1.768609	-0.333626
C	-4.065822	0.311348	-0.719228
C	-2.168675	-0.300063	0.591964
C	3.442926	2.325047	-1.754413
C	5.404697	0.992897	-0.959067
C	1.867706	-1.677808	-0.183180
C	0.646736	-1.047536	-0.393269
C	-2.455226	-1.207616	-1.681776
C	-3.690945	-0.470275	-1.742835
C	3.656170	1.851663	0.656503
C	-0.509009	-3.134767	-0.119116
C	3.075172	-0.822907	-0.045520
C	1.883509	-3.054437	0.033060
C	-3.692046	1.303111	1.554825
C	0.704791	-3.782262	0.043491
C	-5.369220	1.074931	-0.821067
C	1.943144	2.176892	2.276708
C	1.676242	3.642208	2.201206
C	2.205236	4.523932	3.038383
H	3.633416	1.971260	-2.767744
H	2.377188	2.526391	-1.649690
H	3.983356	3.260858	-1.619783
H	5.831114	0.348520	-0.194451
H	5.535652	0.514065	-1.929172
H	5.973011	1.921307	-0.975640
H	0.607217	0.019467	-0.565751
H	-4.283610	-0.569821	-2.638212
H	-1.429975	-3.700160	-0.073161
H	-4.359603	0.780540	2.236007
H	-2.795442	1.585692	2.092638
H	-4.151246	2.222446	1.213039
H	0.727839	-4.852079	0.195200
H	2.654364	1.931636	3.066819
H	1.020883	1.626289	2.463623
H	0.980746	3.964966	1.432802
H	1.954621	5.575077	2.982126
H	2.901199	4.228259	3.814584

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	1.723597
F2	C29	1.334518
F3	C29	1.327257
F4	C29	1.332711
O5	C25	1.325338
O5	C13	1.442728
O6	C23	1.319922
O6	C30	1.440550
O7	C16	1.212387
O8	C21	1.215823
O9	C23	1.204171
O10	C25	1.204453
N11	C14	1.427645
N11	C21	1.388361
N11	C16	1.383435
N12	C27	1.468087
N12	C15	1.373448
N12	C16	1.379337
C13	C18	1.518278
C13	C23	1.530895
C13	C17	1.525255
C14	C24	1.383058
C14	C20	1.381499
C15	C29	1.514027
C15	C22	1.341357
C17	H33	1.090088
C17	H34	1.089635
C17	H35	1.089005
C18	H38	1.088669
C18	H37	1.089740
C18	H36	1.087056
C19	C25	1.485860
C19	C26	1.393599
C19	C20	1.390017
C20	H39	1.081576
C21	C22	1.440278
C22	H40	1.078360
C24	C28	1.385280
C24	H41	1.081647
C26	C28	1.385357
C27	H43	1.083048
C27	H44	1.082986
C27	H42	1.087530
C28	H45	1.080766
C30	H47	1.090260
C30	C31	1.491338
C30	H46	1.090990
C31	C32	1.325948
C31	H48	1.085510
C32	H50	1.083640
C32	H49	1.082071

Solvation input


CPCM Dielectric	-0.05849003Eh
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	-2093.80420882	Eh
Nuclear Repulsion	3579.38759817	Eh
Electronic Energy	-5673.19180698	Eh
One Electron Energy	-9995.56728901	Eh
Two Electron Energy	4322.37548203	Eh
Potential Energy	-4180.62516342	Eh
Kinetic Energy	2086.82095461	Eh
Virial Ratio	2.00334636
Dispersion correction	-0.028393238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.52800	-34.81492	-3.28692
y	23.59591	-21.99793	1.59798
z	8.80210	-9.04157	-0.23946
μ [Debye]			9.30962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80420882	Eh
Final Single Point Energy	-2093.83260205
CPCM Dielectric	-0.05849003	Eh
Nuclear Repulsion	3579.38759817	Eh
Dispersion correction	-0.028393238	Eh

Report data

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