butafenacil_CONF535_water

Title:	butafenacil_CONF535_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364672
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_CONF535_water
Cl	3.210872	-2.415571	0.804339
F	-7.263740	-1.249221	-0.683838
F	-6.956346	0.790104	-0.042989
F	-6.730107	0.264854	-2.105779
O	3.320632	0.075475	-0.683613
O	5.027543	3.033714	0.127318
O	-2.831260	-1.077481	1.994103
O	-2.032629	-0.877011	-2.458228
O	4.641707	1.251958	1.423908
O	1.935283	1.599394	0.184523
N	-2.441469	-1.016041	-0.231319
N	-4.614450	-0.749145	0.625983
C	4.351435	1.043291	-0.956971
C	-1.071998	-1.336435	0.011909
C	-5.047844	-0.467794	-0.645087
C	-3.271739	-0.951524	0.871956
C	3.957553	1.925187	-2.130883
C	5.585471	0.215700	-1.300154
C	1.238683	-0.662143	0.081815
C	-0.107175	-0.356576	-0.103512
C	-2.832706	-0.796148	-1.546077
C	-4.225828	-0.474383	-1.705253
C	4.661392	1.787028	0.343405
C	-0.717083	-2.634148	0.339230
C	2.197071	0.458635	-0.112541
C	1.585977	-1.965411	0.438856
C	-5.480233	-0.756699	1.810575
C	0.610606	-2.942969	0.570344
C	-6.514591	-0.159435	-0.866777
C	5.499146	3.805982	1.250805
C	6.898301	3.432252	1.607065
C	7.265172	3.049938	2.822586
H	4.806639	2.525099	-2.453546
H	3.673310	1.290701	-2.970557
H	3.130070	2.596170	-1.911579
H	5.843922	-0.474645	-0.497844
H	5.408765	-0.356819	-2.210822
H	6.436193	0.872408	-1.476944
H	-0.394627	0.655066	-0.358060
H	-4.572029	-0.255632	-2.702482
H	-1.469766	-3.406890	0.424263
H	-5.087594	-1.470487	2.525351
H	-5.517524	0.226146	2.275400
H	-6.480426	-1.087696	1.561994
H	0.885183	-3.949564	0.852570
H	4.820534	3.701908	2.098438
H	5.451061	4.836339	0.900300
H	7.635408	3.516478	0.814639
H	8.297745	2.823942	3.054760
H	6.550847	2.958760	3.632706

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	1.725255
F2	C29	1.335037
F3	C29	1.332441
F4	C29	1.327251
O5	C13	1.440121
O5	C25	1.317317
O6	C30	1.442578
O6	C23	1.317189
O7	C16	1.212065
O8	C21	1.216010
O9	C23	1.205891
O10	C25	1.207523
N11	C21	1.389247
N11	C14	1.427327
N11	C16	1.382290
N12	C27	1.467275
N12	C15	1.372082
N12	C16	1.379976
C13	C17	1.520182
C13	C18	1.524968
C13	C23	1.529770
C14	C24	1.384616
C14	C20	1.379974
C15	C29	1.515117
C15	C22	1.341531
C17	H35	1.087677
C17	H33	1.088555
C17	H34	1.090146
C18	H36	1.089529
C18	H37	1.090101
C18	H38	1.089150
C19	C26	1.395206
C19	C20	1.392498
C19	C25	1.487422
C20	H39	1.082055
C21	C22	1.438631
C22	H40	1.078041
C24	C28	1.382585
C24	H41	1.082078
C26	C28	1.387176
C27	H43	1.087859
C27	H44	1.082468
C27	H42	1.083773
C28	H45	1.080869
C30	C31	1.491385
C30	H46	1.090792
C30	H47	1.089404
C31	C32	1.325990
C31	H48	1.085523
C32	H49	1.082213
C32	H50	1.083913

Solvation input


CPCM Dielectric	-0.06018026Eh
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	-2093.80551455	Eh
Nuclear Repulsion	3447.85486019	Eh
Electronic Energy	-5541.66037475	Eh
One Electron Energy	-9734.30535021	Eh
Two Electron Energy	4192.64497546	Eh
Potential Energy	-4180.62383432	Eh
Kinetic Energy	2086.81831977	Eh
Virial Ratio	2.00334825
Dispersion correction	-0.027001198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.38627	-53.58701	-1.20074
y	17.76894	-17.64915	0.11979
z	4.82367	-5.39409	-0.57042
μ [Debye]			3.39261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80551455	Eh
Final Single Point Energy	-2093.83251575
CPCM Dielectric	-0.06018026	Eh
Nuclear Repulsion	3447.85486019	Eh
Dispersion correction	-0.027001198	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License