butafenacil_CONF170_gas

Title:	butafenacil_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365105
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_CONF170_gas
Cl	3.413756	-2.328284	0.548047
F	-6.984948	-0.219617	0.364036
F	-6.531094	1.462567	-0.910199
F	-6.870794	-0.475219	-1.760553
O	3.573603	0.110649	-1.019698
O	4.822738	1.010077	1.128193
O	-2.239818	0.178268	1.704621
O	-2.230641	-1.757008	-2.396690
O	5.380533	2.915462	0.077395
O	2.232865	1.703319	-0.203238
N	-2.224849	-0.778986	-0.345359
N	-4.161397	0.272846	0.494088
C	4.665367	1.020205	-1.223732
C	-0.855348	-1.137281	-0.156557
C	-4.843429	-0.155171	-0.619449
C	-2.832160	-0.093750	0.694227
C	4.385404	1.969508	-2.378118
C	5.861788	0.125791	-1.537779
C	1.480090	-0.539984	-0.201986
C	0.138940	-0.204655	-0.362321
C	-2.840223	-1.173634	-1.538067
C	-4.248568	-0.836932	-1.608015
C	4.972039	1.790477	0.064355
C	-0.529165	-2.423754	0.233238
C	2.463112	0.550766	-0.454986
C	1.799201	-1.833568	0.209717
C	-4.763591	1.060679	1.569218
C	0.794746	-2.767027	0.425023
C	-6.322065	0.156351	-0.730751
C	4.999103	1.569822	2.434336
C	3.668856	1.856464	3.046751
C	3.249063	1.296261	4.171782
H	4.112138	1.395857	-3.263955
H	3.588551	2.673245	-2.153214
H	5.279762	2.543219	-2.613339
H	6.757649	0.732151	-1.665844
H	6.041042	-0.598124	-0.744489
H	5.688599	-0.419102	-2.465775
H	-0.117127	0.804285	-0.656433
H	-4.786092	-1.168804	-2.480816
H	-1.306178	-3.157596	0.399206
H	-5.287257	0.428871	2.283721
H	-3.971317	1.580741	2.093973
H	-5.442543	1.804954	1.169753
H	1.054700	-3.763598	0.751985
H	5.609813	2.472511	2.376606
H	5.541066	0.822247	3.014377
H	3.040831	2.569947	2.524412
H	2.285784	1.536826	4.599140
H	3.849028	0.571027	4.708279

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	1.722208
F2	C29	1.333913
F3	C29	1.334951
F4	C29	1.326829
O5	C25	1.321285
O5	C13	1.435573
O6	C30	1.431932
O6	C23	1.327805
O7	C16	1.202397
O8	C21	1.203806
O9	C23	1.196925
O10	C25	1.201986
N11	C21	1.398923
N11	C14	1.428130
N11	C16	1.385321
N12	C16	1.393312
N12	C15	1.374166
N12	C27	1.462608
C13	C18	1.526442
C13	C17	1.520580
C13	C23	1.531840
C14	C24	1.383238
C14	C20	1.378673
C15	C29	1.515189
C15	C22	1.340120
C17	H33	1.090164
C17	H35	1.088278
C17	H34	1.086647
C18	H36	1.089330
C18	H37	1.088804
C18	H38	1.089991
C19	C26	1.394522
C19	C20	1.391703
C19	C25	1.489992
C20	H39	1.081680
C21	C22	1.449723
C22	H40	1.077429
C24	C28	1.381071
C24	H41	1.081582
C26	C28	1.388032
C27	H43	1.083296
C27	H44	1.083740
C27	H42	1.088082
C28	H45	1.080571
C30	C31	1.492238
C30	H46	1.091397
C30	H47	1.090431
C31	H48	1.084579
C31	C32	1.325047
C32	H50	1.083398
C32	H49	1.080931

Total SCF energy

	Value	Units
Total Energy	-2093.78364492	Eh
Nuclear Repulsion	3521.41523814	Eh
Electronic Energy	-5615.19888305	Eh
One Electron Energy	-9880.01746090	Eh
Two Electron Energy	4264.81857785	Eh
Potential Energy	-4180.69572633	Eh
Kinetic Energy	2086.91208141	Eh
Virial Ratio	2.00329269
Dispersion correction	-0.028165725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.51167	-45.49679	-0.98513
y	12.49065	-13.07938	-0.58873
z	8.81653	-8.26347	0.55307
μ [Debye]			3.23813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78364492	Eh
Final Single Point Energy	-2093.81181064
Nuclear Repulsion	3521.41523814	Eh
Dispersion correction	-0.028165725	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License