butafenacil_CONF623_water

Title:	butafenacil_CONF623_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364647
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_CONF623_water
Cl	3.259163	-3.142092	-1.539522
F	-6.648760	-0.163366	1.104758
F	-5.679635	1.706890	1.584136
F	-6.399513	1.338113	-0.399229
O	2.599191	0.034569	1.217004
O	3.079460	2.432734	0.140268
O	-2.003542	-1.898536	1.646812
O	-2.128451	0.127940	-2.393053
O	5.240844	2.268358	0.703241
O	3.817972	-0.350704	-0.615799
N	-2.063657	-0.861267	-0.356230
N	-3.792444	-0.563971	1.207249
C	3.625999	0.857547	1.810016
C	-0.775316	-1.404104	-0.646636
C	-4.465323	0.181618	0.271284
C	-2.589747	-1.159066	0.886064
C	4.777658	0.003299	2.309831
C	2.941210	1.570145	2.970425
C	1.618492	-1.253179	-0.450669
C	0.348534	-0.755190	-0.174657
C	-2.674691	-0.080486	-1.326555
C	-3.968311	0.428089	-0.950513
C	4.095249	1.909463	0.803742
C	-0.659058	-2.564273	-1.391382
C	2.804913	-0.493833	0.020828
C	1.728729	-2.423079	-1.202943
C	-4.314218	-0.855976	2.547544
C	0.596930	-3.077144	-1.663888
C	-5.813006	0.767338	0.645271
C	3.365696	3.389971	-0.898882
C	3.834494	2.700013	-2.135307
C	5.004113	2.943399	-2.709838
H	4.390343	-0.775757	2.966287
H	5.344568	-0.467250	1.509294
H	5.463652	0.612354	2.897162
H	2.634496	0.844622	3.723683
H	3.637201	2.264868	3.439215
H	2.063831	2.128983	2.647579
H	0.234571	0.155062	0.398691
H	-4.501282	1.016121	-1.680424
H	-1.539342	-3.076952	-1.754868
H	-3.482316	-1.080784	3.202521
H	-4.815234	0.007329	2.965350
H	-4.985559	-1.710316	2.530291
H	0.692383	-3.990998	-2.233084
H	4.082402	4.134385	-0.551514
H	2.413299	3.889223	-1.070636
H	3.149407	1.983625	-2.575672
H	5.296176	2.445380	-3.624733
H	5.708459	3.653512	-2.294475

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	1.724092
F2	C29	1.332600
F3	C29	1.334921
F4	C29	1.326934
O5	C13	1.443361
O5	C25	1.323770
O6	C30	1.441550
O6	C23	1.321301
O7	C16	1.212101
O8	C21	1.216239
O9	C23	1.204697
O10	C25	1.205018
N11	C16	1.381575
N11	C14	1.427876
N11	C21	1.387268
N12	C15	1.372844
N12	C27	1.467619
N12	C16	1.379775
C13	C18	1.524231
C13	C17	1.518510
C13	C23	1.529480
C14	C20	1.380903
C14	C24	1.383530
C15	C22	1.341848
C15	C29	1.516306
C17	H33	1.089897
C17	H35	1.089263
C17	H34	1.087963
C18	H36	1.089887
C18	H37	1.089407
C18	H38	1.089185
C19	C26	1.395254
C19	C20	1.391750
C19	C25	1.485433
C20	H39	1.081792
C21	C22	1.439968
C22	H40	1.078244
C24	C28	1.383764
C24	H41	1.081601
C26	C28	1.386088
C27	H42	1.082402
C27	H44	1.086689
C27	H43	1.082070
C28	H45	1.080844
C30	H46	1.090176
C30	H47	1.088950
C30	C31	1.491496
C31	H48	1.084655
C31	C32	1.325644
C32	H50	1.083001
C32	H49	1.081830

Solvation input


CPCM Dielectric	-0.06084299Eh
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	-2093.80657912	Eh
Nuclear Repulsion	3536.67030796	Eh
Electronic Energy	-5630.47688708	Eh
One Electron Energy	-9910.80985168	Eh
Two Electron Energy	4280.33296459	Eh
Potential Energy	-4180.63192511	Eh
Kinetic Energy	2086.82534599	Eh
Virial Ratio	2.00334538
Dispersion correction	-0.027713139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.63933	-41.15579	-3.51646
y	13.25881	-12.85138	0.40743
z	9.61224	-7.78589	1.82635
μ [Debye]			10.12487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80657912	Eh
Final Single Point Energy	-2093.83429226
CPCM Dielectric	-0.06084299	Eh
Nuclear Repulsion	3536.67030796	Eh
Dispersion correction	-0.027713139	Eh

Report data

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