butafenacil_CONF222_water

Title:	butafenacil_CONF222_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364726
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_CONF222_water
Cl	3.006150	-1.747934	2.693594
F	-6.830669	-0.856906	-1.240268
F	-6.749522	1.126750	-0.441606
F	-6.066898	0.770783	-2.439275
O	2.345033	0.593702	-0.992350
O	4.092020	2.217313	0.169815
O	-2.080274	-2.273479	-1.144861
O	-2.456175	1.136503	1.805993
O	5.723038	1.428914	-1.149013
O	3.739870	-0.769909	0.084923
N	-2.263602	-0.551520	0.304618
N	-3.955344	-0.991108	-1.264172
C	3.413952	1.124501	-1.803189
C	-0.978101	-0.874607	0.834847
C	-4.709039	-0.005552	-0.676290
C	-2.729823	-1.336985	-0.731998
C	2.821094	2.351784	-2.485369
C	3.878610	0.116838	-2.839325
C	1.426210	-0.753003	0.675831
C	0.158678	-0.478653	0.161165
C	-2.952325	0.499121	0.897226
C	-4.264533	0.728966	0.354020
C	4.556105	1.576746	-0.888944
C	-0.884207	-1.549130	2.039358
C	2.629426	-0.333746	-0.088332
C	1.509903	-1.416799	1.904471
C	-4.414601	-1.798428	-2.400521
C	0.361694	-1.810950	2.575756
C	-6.102418	0.258577	-1.208070
C	5.022453	2.633702	1.188626
C	5.324453	1.494375	2.103666
C	6.544943	1.013263	2.296499
H	2.027196	2.049577	-3.168454
H	2.411528	3.063304	-1.769630
H	3.589378	2.856776	-3.069790
H	3.019591	-0.237311	-3.408658
H	4.557309	0.597851	-3.541891
H	4.389551	-0.742904	-2.412671
H	0.055503	0.045977	-0.778334
H	-4.859235	1.505302	0.807936
H	-1.774608	-1.863423	2.567286
H	-4.966690	-1.192197	-3.108438
H	-3.550118	-2.181933	-2.927880
H	-5.022265	-2.637193	-2.069103
H	0.439659	-2.320388	3.525732
H	4.502314	3.431579	1.717740
H	5.925932	3.052278	0.744014
H	4.478583	1.068482	2.634187
H	6.725181	0.200480	2.988057
H	7.407848	1.417194	1.780635

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	1.723694
F2	C29	1.332550
F3	C29	1.326625
F4	C29	1.333972
O5	C25	1.326004
O5	C13	1.442843
O6	C23	1.321617
O6	C30	1.441201
O7	C16	1.212184
O8	C21	1.215845
O9	C23	1.204667
O10	C25	1.205546
N11	C21	1.389018
N11	C16	1.381626
N11	C14	1.427600
N12	C16	1.380124
N12	C27	1.467642
N12	C15	1.372946
C13	C18	1.518180
C13	C23	1.531301
C13	C17	1.524163
C14	C24	1.383707
C14	C20	1.379454
C15	C29	1.514615
C15	C22	1.341134
C17	H35	1.089415
C17	H34	1.089168
C17	H33	1.090050
C18	H37	1.088855
C18	H38	1.087314
C18	H36	1.089713
C19	C26	1.398995
C19	C20	1.395273
C19	C25	1.485749
C20	H39	1.080990
C21	C22	1.438677
C22	H40	1.078150
C24	C28	1.381500
C24	H41	1.081805
C26	C28	1.387214
C27	H42	1.083266
C27	H44	1.087483
C27	H43	1.082827
C28	H45	1.080768
C30	H47	1.090486
C30	C31	1.492169
C30	H46	1.089548
C31	H48	1.085511
C31	C32	1.325990
C32	H50	1.083458
C32	H49	1.082291

Solvation input


CPCM Dielectric	-0.06014410Eh
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	-2093.80501690	Eh
Nuclear Repulsion	3525.98443886	Eh
Electronic Energy	-5619.78945577	Eh
One Electron Energy	-9889.59641576	Eh
Two Electron Energy	4269.80695999	Eh
Potential Energy	-4180.62752503	Eh
Kinetic Energy	2086.82250812	Eh
Virial Ratio	2.00334600
Dispersion correction	-0.028140309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.24872	-45.65944	-3.41072
y	9.04704	-8.51919	0.52785
z	-8.65591	7.51426	-1.14165
μ [Debye]			9.24005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8050169	Eh
Final Single Point Energy	-2093.83315721
CPCM Dielectric	-0.0601441	Eh
Nuclear Repulsion	3525.98443886	Eh
Dispersion correction	-0.028140309	Eh

Report data

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