butafenacil_CONF161_water

Title:	butafenacil_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364747
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_CONF161_water
Cl	3.319520	-2.534357	-1.546244
F	-6.913935	0.018934	0.018955
F	-6.263301	0.561035	2.006717
F	-6.152848	1.983382	0.411300
O	2.438998	0.923383	0.939056
O	4.389410	1.673851	-0.617583
O	-2.498529	-2.498127	1.013881
O	-1.693458	1.272455	-1.360368
O	5.830534	1.815641	1.086873
O	3.803502	-0.837602	0.774562
N	-2.104316	-0.626155	-0.187029
N	-4.214082	-1.030815	0.767259
C	3.458363	1.743143	1.542668
C	-0.789940	-1.103393	-0.471149
C	-4.600020	0.223651	0.368728
C	-2.915773	-1.451772	0.566747
C	3.759155	1.308220	2.965752
C	2.886806	3.156527	1.525111
C	1.589650	-0.965781	-0.113348
C	0.292674	-0.542054	0.173163
C	-2.465826	0.619656	-0.685462
C	-3.792237	1.041161	-0.322678
C	4.707489	1.722677	0.660230
C	-0.608062	-2.098440	-1.416818
C	2.733806	-0.318802	0.578537
C	1.763736	-1.972658	-1.065975
C	-5.073592	-1.971405	1.495685
C	0.670241	-2.532908	-1.710355
C	-5.996423	0.699439	0.708717
C	5.420678	1.565606	-1.596088
C	4.827845	1.105042	-2.882249
C	3.567754	0.751178	-3.097975
H	4.394816	2.047618	3.450380
H	2.829398	1.257680	3.531626
H	4.256226	0.343084	3.027792
H	3.620323	3.857384	1.921501
H	2.615319	3.475005	0.519547
H	2.000660	3.205684	2.157618
H	0.125129	0.227457	0.913756
H	-4.102646	2.024145	-0.638045
H	-1.454098	-2.531623	-1.933434
H	-6.111406	-1.849269	1.219305
H	-4.798154	-2.981956	1.218128
H	-4.959666	-1.857384	2.570264
H	0.817354	-3.303168	-2.454188
H	6.187044	0.857334	-1.268396
H	5.911425	2.534328	-1.725530
H	5.546580	1.056010	-3.693309
H	3.254404	0.419856	-4.078892
H	2.800408	0.782189	-2.335864

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	1.722390
F2	C29	1.334424
F3	C29	1.332360
F4	C29	1.327191
O5	C25	1.326616
O5	C13	1.440645
O6	C23	1.317712
O6	C30	1.425729
O7	C16	1.211974
O8	C21	1.215811
O9	C23	1.204947
O10	C25	1.204919
N11	C21	1.389665
N11	C16	1.381407
N11	C14	1.426907
N12	C27	1.467676
N12	C16	1.379499
N12	C15	1.371663
C13	C17	1.518157
C13	C18	1.524677
C13	C23	1.529520
C14	C24	1.384734
C14	C20	1.379236
C15	C29	1.513905
C15	C22	1.341223
C17	H33	1.088870
C17	H34	1.089594
C17	H35	1.087390
C18	H38	1.089833
C18	H36	1.089207
C18	H37	1.089171
C19	C26	1.396999
C19	C20	1.394195
C19	C25	1.485389
C20	H39	1.081063
C21	C22	1.438278
C22	H40	1.077992
C24	C28	1.381660
C24	H41	1.081812
C26	C28	1.387385
C27	H44	1.086600
C27	H42	1.080907
C27	H43	1.083567
C28	H45	1.080847
C30	H47	1.093622
C30	H46	1.093777
C30	C31	1.489221
C31	C32	1.326494
C31	H48	1.084805
C32	H49	1.081740
C32	H50	1.081940

Solvation input


CPCM Dielectric	-0.05900175Eh
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	-2093.80594740	Eh
Nuclear Repulsion	3556.88889355	Eh
Electronic Energy	-5650.69484095	Eh
One Electron Energy	-9951.16764511	Eh
Two Electron Energy	4300.47280416	Eh
Potential Energy	-4180.63867744	Eh
Kinetic Energy	2086.83273005	Eh
Virial Ratio	2.00334153
Dispersion correction	-0.029285048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.25944	-38.84062	-3.58118
y	10.17078	-9.80980	0.36097
z	2.15420	-2.15347	0.00072
μ [Debye]			9.14875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8059474	Eh
Final Single Point Energy	-2093.83523245
CPCM Dielectric	-0.05900175	Eh
Nuclear Repulsion	3556.88889355	Eh
Dispersion correction	-0.029285048	Eh

Report data

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