butafenacil_CONF143_water

Title:	butafenacil_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364750
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_CONF143_water
Cl	3.448606	-3.239144	-0.560314
F	-6.753334	-0.179252	0.251624
F	-5.886780	1.770354	0.592729
F	-6.288199	1.102780	-1.400978
O	3.882769	-0.421504	0.090881
O	3.520329	1.825770	1.420205
O	-1.888709	-0.857219	1.864840
O	-2.026924	-0.877667	-2.654225
O	4.893062	2.924818	0.031644
O	2.699224	0.909497	-1.254113
N	-1.976112	-0.890481	-0.390249
N	-3.831999	-0.213459	0.880780
C	4.984896	0.511801	0.127312
C	-0.657114	-1.436923	-0.412391
C	-4.475555	0.106809	-0.287972
C	-2.528012	-0.661089	0.854031
C	5.741881	0.514645	-1.188530
C	5.882105	0.028655	1.259918
C	1.725756	-1.116499	-0.531042
C	0.432550	-0.597653	-0.515661
C	-2.595616	-0.639568	-1.606001
C	-3.918549	-0.082278	-1.493986
C	4.453686	1.900704	0.489986
C	-0.483567	-2.808691	-0.345635
C	2.818976	-0.114080	-0.623782
C	1.893346	-2.499631	-0.466605
C	-4.402966	-0.031648	2.219890
C	0.792854	-3.339520	-0.380151
C	-5.864800	0.705112	-0.208138
C	2.843138	3.029390	1.838582
C	1.776652	3.401658	0.862197
C	0.485786	3.219277	1.109928
H	6.019038	-0.507350	-1.446183
H	5.174723	0.938278	-2.014108
H	6.663545	1.085102	-1.083383
H	5.345891	-0.048618	2.204644
H	6.298114	-0.948401	1.014566
H	6.711771	0.721855	1.391741
H	0.283768	0.473811	-0.562212
H	-4.429322	0.170285	-2.409301
H	-1.337912	-3.467936	-0.271371
H	-4.139477	0.939928	2.628919
H	-5.477068	-0.148442	2.208132
H	-4.016340	-0.805455	2.872199
H	0.929524	-4.411112	-0.343939
H	3.565265	3.834450	1.979892
H	2.413708	2.780653	2.806760
H	2.092705	3.837278	-0.079359
H	-0.273139	3.502208	0.392544
H	0.139424	2.790920	2.043148

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	1.724672
F2	C29	1.335280
F3	C29	1.332896
F4	C29	1.326753
O5	C13	1.444669
O5	C25	1.317918
O6	C23	1.319878
O6	C30	1.443027
O7	C16	1.211986
O8	C21	1.216090
O9	C23	1.204964
O10	C25	1.208043
N11	C14	1.427881
N11	C21	1.387370
N11	C16	1.380379
N12	C16	1.378938
N12	C27	1.467063
N12	C15	1.372121
C13	C18	1.523552
C13	C17	1.518050
C13	C23	1.530610
C14	C20	1.379278
C14	C24	1.384313
C15	C29	1.514708
C15	C22	1.341819
C17	H33	1.089805
C17	H35	1.089009
C17	H34	1.087526
C18	H38	1.089151
C18	H36	1.089038
C18	H37	1.089908
C19	C25	1.486127
C19	C26	1.394737
C19	C20	1.393492
C20	H39	1.082746
C21	C22	1.439886
C22	H40	1.078183
C24	C28	1.382831
C24	H41	1.081677
C26	C28	1.387073
C27	H43	1.080497
C27	H42	1.086596
C27	H44	1.083404
C28	H45	1.080879
C30	H46	1.090668
C30	C31	1.493085
C30	H47	1.087956
C31	H48	1.084519
C31	C32	1.327015
C32	H49	1.081969
C32	H50	1.083677

Solvation input


CPCM Dielectric	-0.05840040Eh
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	-2093.80578639	Eh
Nuclear Repulsion	3565.91580110	Eh
Electronic Energy	-5659.72158749	Eh
One Electron Energy	-9969.36407623	Eh
Two Electron Energy	4309.64248874	Eh
Potential Energy	-4180.63706880	Eh
Kinetic Energy	2086.83128242	Eh
Virial Ratio	2.00334215
Dispersion correction	-0.028896197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.62451	-39.77659	-2.15209
y	12.27327	-13.13850	-0.86523
z	12.21286	-9.89315	2.31971
μ [Debye]			8.33816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80578639	Eh
Final Single Point Energy	-2093.83468258
CPCM Dielectric	-0.0584004	Eh
Nuclear Repulsion	3565.9158011	Eh
Dispersion correction	-0.028896197	Eh

Report data

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