butafenacil_CONF816_gas

Title:	butafenacil_CONF816_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364983
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_CONF816_gas
Cl	3.329967	-3.641086	1.103670
F	-5.862182	1.765735	0.268170
F	-5.019728	2.355543	-1.612528
F	-6.197549	0.551651	-1.463142
O	3.181260	-0.080719	-0.988338
O	2.668287	2.079621	0.361183
O	-1.638985	-1.435898	-2.179828
O	-1.914798	-0.289842	2.198040
O	4.837630	2.639030	0.478714
O	3.920026	-0.582901	1.069587
N	-1.760723	-0.848687	-0.000131
N	-3.375735	-0.106345	-1.551181
C	4.114527	0.999599	-1.145980
C	-0.531662	-1.534927	0.244648
C	-4.034239	0.520653	-0.521189
C	-2.216937	-0.843183	-1.307642
C	3.682903	1.698178	-2.433203
C	5.548678	0.508498	-1.256708
C	1.870163	-1.503469	0.301439
C	0.661588	-0.877914	0.022810
C	-2.378724	-0.226462	1.088110
C	-3.594658	0.482857	0.744243
C	3.948756	1.987895	0.014114
C	-0.537550	-2.832231	0.722755
C	3.118650	-0.700340	0.187408
C	1.859159	-2.807015	0.785824
C	-3.857768	-0.116509	-2.932571
C	0.659965	-3.474008	0.983455
C	-5.292425	1.303228	-0.836611
C	2.316619	2.884031	1.493594
C	0.837499	3.070054	1.449761
C	-0.001506	2.497211	2.300945
H	2.646391	2.029437	-2.384640
H	4.315497	2.565449	-2.618542
H	3.785848	1.018953	-3.279495
H	6.205215	1.338982	-1.510303
H	5.911087	0.065494	-0.333539
H	5.619886	-0.230881	-2.054738
H	0.655880	0.141944	-0.336782
H	-4.115526	0.976378	1.548062
H	-1.473561	-3.346657	0.892886
H	-4.141043	0.879401	-3.255518
H	-3.049125	-0.457801	-3.566692
H	-4.697735	-0.797222	-3.054041
H	0.665498	-4.491879	1.346230
H	2.838814	3.842381	1.449712
H	2.627892	2.371367	2.406639
H	0.455087	3.714225	0.664283
H	-1.068520	2.660976	2.244132
H	0.339624	1.838361	3.089187

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	1.720458
F2	C29	1.326302
F3	C29	1.335581
F4	C29	1.332914
O5	C25	1.330499
O5	C13	1.436289
O6	C30	1.432864
O6	C23	1.329839
O7	C16	1.202517
O8	C21	1.204653
O9	C23	1.195796
O10	C25	1.197596
N11	C21	1.397626
N11	C14	1.428787
N11	C16	1.384827
N12	C27	1.463112
N12	C16	1.394652
N12	C15	1.373913
C13	C18	1.519944
C13	C23	1.532980
C13	C17	1.526845
C14	C24	1.382613
C14	C20	1.380117
C15	C29	1.514908
C15	C22	1.340141
C17	H35	1.090025
C17	H33	1.089242
C17	H34	1.089351
C18	H37	1.086202
C18	H38	1.090231
C18	H36	1.088602
C19	C25	1.488872
C19	C26	1.390677
C19	C20	1.389103
C20	H39	1.081411
C21	C22	1.449094
C22	H40	1.077493
C24	C28	1.383432
C24	H41	1.081525
C26	C28	1.386364
C27	H43	1.082817
C27	H44	1.087966
C27	H42	1.084609
C28	H45	1.080601
C30	H47	1.092413
C30	C31	1.491416
C30	H46	1.092267
C31	H48	1.085436
C31	C32	1.325365
C32	H49	1.081002
C32	H50	1.082487

Total SCF energy

	Value	Units
Total Energy	-2093.78334289	Eh
Nuclear Repulsion	3613.55805428	Eh
Electronic Energy	-5707.34139717	Eh
One Electron Energy	-10063.82894737	Eh
Two Electron Energy	4356.48755020	Eh
Potential Energy	-4180.69841837	Eh
Kinetic Energy	2086.91507548	Eh
Virial Ratio	2.00329111
Dispersion correction	-0.029789949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.19159	-30.21378	-2.02218
y	13.55482	-13.20831	0.34651
z	-6.25033	4.87323	-1.37710
μ [Debye]			6.28071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78334289	Eh
Final Single Point Energy	-2093.81313284
Nuclear Repulsion	3613.55805428	Eh
Dispersion correction	-0.029789949	Eh

Report data

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