butafenacil_CONF34_water

Title:	butafenacil_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364707
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_CONF34_water
Cl	3.233851	-2.837357	0.664120
F	-6.387868	0.859548	-2.217418
F	-7.062701	-0.335219	-0.573168
F	-6.369330	1.682054	-0.240381
O	2.266041	1.305849	-0.082913
O	4.412869	1.538979	1.469703
O	-2.502917	-0.620760	1.850671
O	-1.916249	-0.974828	-2.622878
O	5.614153	2.328285	-0.245893
O	3.692712	-0.285708	-0.727548
N	-2.225292	-0.828471	-0.382114
N	-4.287935	-0.159172	0.525463
C	3.204840	2.358899	-0.383526
C	-0.897617	-1.300187	-0.151891
C	-4.745750	0.050200	-0.751035
C	-2.978048	-0.535559	0.738872
C	2.631664	3.603769	0.282920
C	3.326972	2.562388	-1.883325
C	1.474056	-0.883879	-0.092306
C	0.169964	-0.437533	-0.297827
C	-2.650695	-0.690947	-1.696319
C	-3.992952	-0.188821	-1.835604
C	4.556682	2.051108	0.262699
C	-0.692845	-2.619761	0.211187
C	2.603942	0.049863	-0.334808
C	1.670570	-2.212128	0.294385
C	-5.074640	0.076143	1.741264
C	0.592826	-3.070801	0.447034
C	-6.155356	0.570450	-0.943639
C	5.595155	1.169944	2.212152
C	6.155025	-0.124606	1.723039
C	6.072002	-1.250269	2.419722
H	1.679134	3.866145	-0.177469
H	2.474707	3.461027	1.351242
H	3.312363	4.442867	0.145244
H	2.336896	2.729078	-2.306723
H	3.923323	3.449164	-2.090519
H	3.786099	1.720502	-2.396975
H	-0.013973	0.587243	-0.590069
H	-4.357110	-0.023849	-2.836820
H	-1.528899	-3.297533	0.321035
H	-6.131376	-0.062973	1.558906
H	-4.791570	-0.656410	2.488485
H	-4.897512	1.073961	2.135690
H	0.754392	-4.094976	0.752592
H	5.255486	1.081955	3.242207
H	6.329323	1.975429	2.161332
H	6.647254	-0.121320	0.756628
H	6.491861	-2.175615	2.048194
H	5.588329	-1.288523	3.388521

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	1.723793
F2	C29	1.326707
F3	C29	1.334451
F4	C29	1.332674
O5	C25	1.324813
O5	C13	1.442438
O6	C30	1.444028
O6	C23	1.319021
O7	C16	1.212067
O8	C21	1.215940
O9	C23	1.205711
O10	C25	1.205103
N11	C14	1.427669
N11	C21	1.388170
N11	C16	1.381683
N12	C27	1.467123
N12	C15	1.372180
N12	C16	1.379498
C13	C18	1.518460
C13	C17	1.523936
C13	C23	1.529647
C14	C20	1.380289
C14	C24	1.383847
C15	C29	1.514842
C15	C22	1.341688
C17	H33	1.090006
C17	H35	1.089216
C17	H34	1.089184
C18	H38	1.087845
C18	H37	1.088547
C18	H36	1.089634
C19	C26	1.397281
C19	C20	1.393600
C19	C25	1.485706
C20	H39	1.081390
C21	C22	1.439856
C22	H40	1.078082
C24	H41	1.081863
C24	C28	1.382755
C26	C28	1.386417
C27	H44	1.087468
C27	H42	1.081341
C27	H43	1.084021
C28	H45	1.080927
C30	C31	1.492831
C30	H46	1.088178
C30	H47	1.091051
C31	C32	1.326415
C31	H48	1.084551
C32	H49	1.081933
C32	H50	1.083501

Solvation input


CPCM Dielectric	-0.05988595Eh
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	-2093.80642990	Eh
Nuclear Repulsion	3518.53118147	Eh
Electronic Energy	-5612.33761137	Eh
One Electron Energy	-9874.79440160	Eh
Two Electron Energy	4262.45679023	Eh
Potential Energy	-4180.62776363	Eh
Kinetic Energy	2086.82133373	Eh
Virial Ratio	2.00334724
Dispersion correction	-0.028034968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.64075	-43.21886	-3.57810
y	14.14954	-13.45513	0.69441
z	11.36142	-9.69331	1.66812
μ [Debye]			10.18867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8064299	Eh
Final Single Point Energy	-2093.83446487
CPCM Dielectric	-0.05988595	Eh
Nuclear Repulsion	3518.53118147	Eh
Dispersion correction	-0.028034968	Eh

Report data

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