butafenacil_CONF69_water

Title:	butafenacil_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364629
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_CONF69_water
Cl	3.446319	-3.326225	-0.379867
F	-6.636743	0.028741	0.307975
F	-5.796839	2.019309	0.263936
F	-6.246510	0.993029	-1.562381
O	3.840737	-0.341402	-0.236941
O	3.448429	2.275429	-0.381415
O	-2.114459	-1.283531	1.839657
O	-1.768671	-0.539623	-2.609793
O	4.870151	2.621886	1.313957
O	2.686623	0.233362	1.588414
N	-1.943526	-0.897559	-0.378384
N	-3.819887	-0.166854	0.833454
C	4.943994	0.522751	0.118735
C	-0.643697	-1.487312	-0.365305
C	-4.385606	0.234904	-0.351012
C	-2.601354	-0.814311	0.834010
C	5.796615	0.618453	-1.139979
C	5.744057	-0.065458	1.266940
C	1.712158	-1.278727	0.059367
C	0.430341	-0.740849	0.076725
C	-2.431610	-0.441680	-1.595154
C	-3.753872	0.121812	-1.529018
C	4.409645	1.919446	0.449613
C	-0.464432	-2.787256	-0.805677
C	2.798581	-0.400999	0.567899
C	1.889173	-2.583562	-0.392129
C	-4.467520	-0.034782	2.143895
C	0.805326	-3.338258	-0.813426
C	-5.780391	0.824814	-0.330868
C	2.754576	3.521729	-0.160005
C	1.735435	3.376776	0.922079
C	0.431782	3.334576	0.676956
H	5.223553	0.967266	-1.998109
H	6.621156	1.310562	-0.974076
H	6.221228	-0.356989	-1.377521
H	5.200822	-0.079585	2.209165
H	6.032832	-1.086532	1.018528
H	6.659038	0.506228	1.412898
H	0.277584	0.275205	0.420678
H	-4.200793	0.445686	-2.455007
H	-1.307598	-3.377203	-1.139194
H	-3.701410	0.062012	2.903628
H	-5.067164	0.864816	2.194291
H	-5.079270	-0.904641	2.370837
H	0.947741	-4.357161	-1.144873
H	2.279437	3.744818	-1.113304
H	3.471440	4.313703	0.060799
H	2.097974	3.309771	1.942227
H	-0.289935	3.236093	1.477454
H	0.037453	3.401123	-0.330204

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	1.725225
F2	C29	1.332363
F3	C29	1.334496
F4	C29	1.327474
O5	C13	1.445836
O5	C25	1.318108
O6	C30	1.443509
O6	C23	1.319571
O7	C16	1.211842
O8	C21	1.215966
O9	C23	1.205230
O10	C25	1.206814
N11	C21	1.388013
N11	C14	1.427423
N11	C16	1.381871
N12	C16	1.379864
N12	C27	1.467694
N12	C15	1.372737
C13	C23	1.531589
C13	C17	1.523313
C13	C18	1.518047
C14	C20	1.380636
C14	C24	1.384167
C15	C29	1.514538
C15	C22	1.341483
C17	H33	1.089246
C17	H34	1.089223
C17	H35	1.090050
C18	H38	1.088723
C18	H37	1.089813
C18	H36	1.087700
C19	C25	1.486380
C19	C26	1.392041
C19	C20	1.390205
C20	H39	1.083515
C21	C22	1.438845
C22	H40	1.078002
C24	C28	1.384178
C24	H41	1.081758
C26	C28	1.386283
C27	H44	1.087380
C27	H43	1.082307
C27	H42	1.083276
C28	H45	1.080880
C30	H47	1.090812
C30	C31	1.493508
C30	H46	1.088258
C31	H48	1.084724
C31	C32	1.327169
C32	H49	1.082299
C32	H50	1.083649

Solvation input


CPCM Dielectric	-0.05785616Eh
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	-2093.80573206	Eh
Nuclear Repulsion	3570.07757859	Eh
Electronic Energy	-5663.88331066	Eh
One Electron Energy	-9977.57126663	Eh
Two Electron Energy	4313.68795597	Eh
Potential Energy	-4180.62903141	Eh
Kinetic Energy	2086.82329935	Eh
Virial Ratio	2.00334596
Dispersion correction	-0.029046340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.80650	-38.94393	-2.13743
y	13.45040	-13.41129	0.03911
z	6.60738	-7.38606	-0.77868
μ [Debye]			5.78308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80573206	Eh
Final Single Point Energy	-2093.8347784
CPCM Dielectric	-0.05785616	Eh
Nuclear Repulsion	3570.07757859	Eh
Dispersion correction	-0.029046340	Eh

Report data

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