butafenacil_CONF188_gas

Title:	butafenacil_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/291783
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF188_gas
Cl	3.282305	-2.954872	0.219993
F	-6.944979	0.251146	0.090319
F	-6.051383	2.135992	-0.460470
F	-6.547623	0.692584	-1.966929
O	2.361470	1.230848	-0.272865
O	4.565247	1.198246	1.196540
O	-2.098150	-0.030637	1.746182
O	-2.278368	-1.535663	-2.524125
O	5.729784	2.272619	-0.382705
O	3.716996	-0.353932	-1.082809
N	-2.185345	-0.784324	-0.382487
N	-4.023150	0.333895	0.586575
C	3.324326	2.268670	-0.506277
C	-0.857389	-1.294160	-0.244792
C	-4.688006	0.222251	-0.612038
C	-2.722781	-0.150346	0.725217
C	2.797774	3.468942	0.277354
C	3.431772	2.595018	-1.988059
C	1.527231	-0.938369	-0.335322
C	0.223447	-0.460005	-0.441048
C	-2.821455	-0.963566	-1.615172
C	-4.153109	-0.393368	-1.675401
C	4.690363	1.892586	0.074084
C	-0.658526	-2.624966	0.074528
C	2.667919	-0.020816	-0.610455
C	1.718185	-2.281287	-0.005630
C	-4.579368	1.009195	1.759060
C	0.627316	-3.114019	0.201026
C	-6.071642	0.830780	-0.736111
C	5.754289	0.737987	1.818247
C	5.406595	-0.164776	2.951315
C	4.193643	-0.563349	3.303793
H	1.833611	3.785323	-0.121421
H	2.672339	3.234976	1.333774
H	3.488982	4.305971	0.187727
H	3.854010	1.775853	-2.565108
H	2.443702	2.832720	-2.383457
H	4.068767	3.465095	-2.133328
H	0.052595	0.577644	-0.690532
H	-4.677996	-0.481769	-2.612131
H	-1.503943	-3.281292	0.230285
H	-4.557824	2.090613	1.641969
H	-5.594037	0.679819	1.953827
H	-3.971086	0.748749	2.616285
H	0.791536	-4.149376	0.463245
H	6.347089	1.586450	2.176085
H	6.376375	0.205401	1.091824
H	6.268550	-0.517541	3.508306
H	4.056948	-1.233463	4.140710
H	3.299448	-0.247786	2.785010

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	1.717875
F2	C29	1.334796
F3	C29	1.334154
F4	C29	1.326864
O5	C13	1.434799
O5	C25	1.332119
O6	C30	1.418513
O6	C23	1.325771
O7	C16	1.202856
O8	C21	1.203509
O9	C23	1.197279
O10	C25	1.197768
N11	C14	1.429112
N11	C21	1.398669
N11	C16	1.384837
N12	C27	1.462918
N12	C16	1.394514
N12	C15	1.375199
C13	C23	1.531116
C13	C17	1.527085
C13	C18	1.521094
C14	C24	1.382952
C14	C20	1.379325
C15	C29	1.516625
C15	C22	1.340090
C17	H33	1.090288
C17	H34	1.089265
C17	H35	1.089229
C18	H37	1.090470
C18	H38	1.088072
C18	H36	1.087337
C19	C25	1.489554
C19	C26	1.395919
C19	C20	1.392790
C20	H39	1.080809
C21	C22	1.449847
C22	H40	1.077397
C24	C28	1.381508
C24	H41	1.081552
C26	C28	1.387856
C27	H42	1.087952
C27	H43	1.084424
C27	H44	1.082901
C28	H45	1.080598
C30	C31	1.489871
C30	H46	1.095148
C30	H47	1.094682
C31	C32	1.324520
C31	H48	1.085195
C32	H50	1.080880
C32	H49	1.080818

Total SCF energy

	Value	Units
Total Energy	-2093.78427989	Eh
Nuclear Repulsion	3532.41999605	Eh
Electronic Energy	-5626.20427593	Eh
One Electron Energy	-9901.72309688	Eh
Two Electron Energy	4275.51882095	Eh
Potential Energy	-4180.67459844	Eh
Kinetic Energy	2086.89031855	Eh
Virial Ratio	2.00330346
Dispersion correction	-0.028245234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.71456	-39.62455	-1.90999
y	15.35796	-14.73942	0.61853
z	13.13939	-11.97513	1.16426
μ [Debye]			5.89902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78427989	Eh
Nuclear Repulsion	3532.41999605	Eh
Dispersion correction	-0.028245234	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License