butafenacil_CONF30_octanol

Title:	butafenacil_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364913
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_CONF30_octanol
Cl	3.392112	-3.246022	-0.321479
F	-6.841735	-0.190738	-0.589041
F	-6.247068	1.118256	1.024942
F	-6.037976	1.750948	-1.007516
O	3.805215	-0.378670	-0.004260
O	3.584999	2.145086	-0.667828
O	-2.534487	-2.145374	1.525197
O	-1.510402	0.396113	-2.078500
O	5.107276	2.803212	0.835884
O	2.522488	0.441561	1.631544
N	-2.031588	-0.888599	-0.283117
N	-4.191815	-0.862487	0.647062
C	4.925530	0.461992	0.321069
C	-0.715729	-1.442506	-0.284427
C	-4.531308	0.119610	-0.250539
C	-2.898801	-1.348545	0.690991
C	5.929688	0.202797	-0.800243
C	5.533578	0.109883	1.669425
C	1.633590	-1.213627	0.190092
C	0.336162	-0.710067	0.227366
C	-2.334709	0.058714	-1.255571
C	-3.674995	0.582663	-1.173548
C	4.531664	1.937020	0.233522
C	-0.500126	-2.700480	-0.820233
C	2.697476	-0.308848	0.704832
C	1.839755	-2.492312	-0.328951
C	-5.111571	-1.414837	1.646262
C	0.776423	-3.231894	-0.824825
C	-5.928530	0.703023	-0.200730
C	3.339353	3.483373	-1.103352
C	2.430801	4.280616	-0.232734
C	1.821426	3.897118	0.879837
H	6.809196	0.831526	-0.668208
H	6.253695	-0.838222	-0.774610
H	5.504480	0.408226	-1.782900
H	4.916323	0.405194	2.514461
H	5.701902	-0.966340	1.721382
H	6.502106	0.595853	1.775913
H	0.156162	0.273547	0.642656
H	-3.946361	1.352274	-1.878704
H	-1.322742	-3.272855	-1.228562
H	-5.097756	-0.828776	2.563881
H	-6.121791	-1.474799	1.258065
H	-4.806342	-2.429387	1.877448
H	0.944271	-4.224659	-1.219116
H	2.891395	3.376596	-2.093503
H	4.285099	4.014900	-1.243149
H	2.272260	5.286893	-0.610277
H	1.176174	4.585149	1.410508
H	1.929357	2.911161	1.311988

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	1.725673
F2	C29	1.335491
F3	C29	1.332725
F4	C29	1.327038
O5	C13	1.437935
O5	C25	1.317108
O6	C30	1.428648
O6	C23	1.323593
O7	C16	1.209777
O8	C21	1.212655
O9	C23	1.201856
O10	C25	1.205209
N11	C14	1.427690
N11	C16	1.382930
N11	C21	1.391025
N12	C16	1.382052
N12	C27	1.466098
N12	C15	1.373120
C13	C18	1.520450
C13	C17	1.527369
C13	C23	1.529216
C14	C24	1.384222
C14	C20	1.380172
C15	C29	1.514952
C15	C22	1.341505
C17	H35	1.090237
C17	H34	1.090577
C17	H33	1.089159
C18	H38	1.088831
C18	H36	1.087335
C18	H37	1.090545
C19	C26	1.395330
C19	C25	1.488434
C19	C20	1.392222
C20	H39	1.082757
C21	C22	1.441394
C22	H40	1.078511
C24	C28	1.382751
C24	H41	1.082147
C26	C28	1.386920
C27	H42	1.088891
C27	H44	1.084400
C27	H43	1.083899
C28	H45	1.081305
C30	H46	1.092001
C30	H47	1.093846
C30	C31	1.489644
C31	H48	1.086401
C31	C32	1.325226
C32	H50	1.081903
C32	H49	1.082289

Solvation input


CPCM Dielectric	-0.04663936Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81431941	Eh
Nuclear Repulsion	3531.36768940	Eh
Electronic Energy	-5625.18200881	Eh
One Electron Energy	-9900.35063157	Eh
Two Electron Energy	4275.16862276	Eh
Potential Energy	-4180.62072008	Eh
Kinetic Energy	2086.80640066	Eh
Virial Ratio	2.00335820
Dispersion correction	-0.028318806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.74867	-41.61735	-1.86868
y	11.70117	-12.52360	-0.82243
z	4.39804	-5.50386	-1.10582
μ [Debye]			5.90178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81431941	Eh
Final Single Point Energy	-2093.84263822
CPCM Dielectric	-0.04663936	Eh
Nuclear Repulsion	3531.3676894	Eh
Dispersion correction	-0.028318806	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License