butafenacil_CONF138_octanol

Title:	butafenacil_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364955
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_CONF138_octanol
Cl	3.450213	-3.319213	-0.368245
F	-5.708842	2.126574	-0.654510
F	-6.738439	0.252796	-0.541864
F	-5.958900	1.175623	1.247995
O	3.827004	-0.414853	-0.085092
O	3.311464	2.080713	-0.665451
O	-2.577400	-2.350331	1.283909
O	-1.365729	0.469461	-2.047897
O	4.811958	2.847983	0.806968
O	2.574323	0.333632	1.608682
N	-1.965615	-0.941821	-0.375679
N	-4.138796	-0.892601	0.521252
C	4.886201	0.527340	0.165879
C	-0.659211	-1.517190	-0.371664
C	-4.393889	0.228123	-0.228617
C	-2.876209	-1.452284	0.530740
C	5.809159	0.396818	-1.041260
C	5.635693	0.208719	1.447879
C	1.683175	-1.304005	0.146048
C	0.387156	-0.799963	0.173533
C	-2.208637	0.109792	-1.253907
C	-3.501992	0.727620	-1.096641
C	4.322014	1.949746	0.175155
C	-0.438382	-2.766800	-0.923756
C	2.741549	-0.393438	0.662278
C	1.894290	-2.574045	-0.388775
C	-5.114904	-1.539943	1.401710
C	0.837213	-3.303275	-0.911411
C	-5.714816	0.948114	-0.042658
C	2.671681	3.364748	-0.767646
C	1.808882	3.645604	0.416737
C	1.887326	4.760928	1.128909
H	6.614680	1.127284	-0.975558
H	6.257632	-0.596563	-1.062195
H	5.277502	0.556759	-1.978977
H	6.527908	0.828037	1.518212
H	5.043951	0.370330	2.345379
H	5.961067	-0.831285	1.429720
H	0.202224	0.175486	0.604939
H	-3.702196	1.607200	-1.687510
H	-1.253122	-3.330661	-1.358150
H	-4.930585	-2.609039	1.402242
H	-5.036489	-1.170372	2.422011
H	-6.123535	-1.399625	1.034221
H	1.008347	-4.291179	-1.316110
H	2.065560	3.284265	-1.670382
H	3.411336	4.151837	-0.926045
H	1.057497	2.898242	0.654072
H	1.210531	4.952516	1.951535
H	2.623714	5.526796	0.914614

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	1.725281
F2	C29	1.327843
F3	C29	1.334345
F4	C29	1.333088
O5	C13	1.439657
O5	C25	1.318041
O6	C23	1.320978
O6	C30	1.438232
O7	C16	1.209561
O8	C21	1.212549
O9	C23	1.202523
O10	C25	1.205104
N11	C16	1.382516
N11	C14	1.427500
N11	C21	1.391486
N12	C15	1.372370
N12	C16	1.381109
N12	C27	1.465280
C13	C18	1.518809
C13	C17	1.525147
C13	C23	1.530239
C14	C24	1.383870
C14	C20	1.380775
C15	C29	1.515855
C15	C22	1.341060
C17	H35	1.089749
C17	H34	1.090125
C17	H33	1.089386
C18	H37	1.087098
C18	H38	1.089865
C18	H36	1.088370
C19	C26	1.394133
C19	C25	1.488550
C19	C20	1.390855
C20	H39	1.082503
C21	C22	1.441947
C22	H40	1.078364
C24	C28	1.383872
C24	H41	1.081868
C26	C28	1.386484
C27	H43	1.088001
C27	H44	1.082624
C27	H42	1.084869
C28	H45	1.081213
C30	H46	1.090318
C30	H47	1.091645
C30	C31	1.492000
C31	C32	1.325628
C31	H48	1.086028
C32	H49	1.082345
C32	H50	1.083856

Solvation input


CPCM Dielectric	-0.04701719Eh
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	-2093.81441691	Eh
Nuclear Repulsion	3547.10586771	Eh
Electronic Energy	-5640.92028461	Eh
One Electron Energy	-9931.70542531	Eh
Two Electron Energy	4290.78514070	Eh
Potential Energy	-4180.65115055	Eh
Kinetic Energy	2086.83673364	Eh
Virial Ratio	2.00334367
Dispersion correction	-0.028307447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.17266	-39.32263	-2.14996
y	11.81504	-12.53198	-0.71694
z	3.60255	-4.59471	-0.99216
μ [Debye]			6.28843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81441691	Eh
Final Single Point Energy	-2093.84272435
CPCM Dielectric	-0.04701719	Eh
Nuclear Repulsion	3547.10586771	Eh
Dispersion correction	-0.028307447	Eh

Report data

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