butafenacil_CONF61_gas

Title:	butafenacil_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365016
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_CONF61_gas
Cl	3.398523	-2.434704	0.451362
F	-7.090205	-0.651156	0.005560
F	-6.559539	1.399067	-0.421097
F	-6.742529	-0.022827	-2.014382
O	3.529357	0.060528	-1.036942
O	4.874940	0.911446	1.083474
O	-2.465393	-0.678168	1.896908
O	-2.047493	-1.081365	-2.599911
O	5.374272	2.842648	0.061410
O	2.216750	1.617942	-0.111376
N	-2.247359	-0.862184	-0.346742
N	-4.296841	-0.219529	0.627828
C	4.607526	0.980740	-1.260654
C	-0.877662	-1.227548	-0.171985
C	-4.859324	-0.216561	-0.626682
C	-2.966180	-0.594427	0.806666
C	4.274721	1.961032	-2.374248
C	5.792201	0.100964	-1.651409
C	1.455097	-0.622071	-0.202057
C	0.112159	-0.281898	-0.334729
C	-2.747884	-0.834896	-1.652577
C	-4.155675	-0.499745	-1.731412
C	4.969177	1.715914	0.032884
C	-0.546041	-2.530907	0.151911
C	2.436071	0.478492	-0.422208
C	1.779521	-1.931950	0.148040
C	-5.039837	0.078367	1.852712
C	0.779298	-2.877943	0.325638
C	-6.328078	0.129471	-0.763223
C	5.163931	1.457432	2.375919
C	3.972505	2.151942	2.947693
C	3.394574	1.782237	4.081312
H	5.149236	2.562229	-2.614437
H	3.987745	1.411853	-3.270854
H	3.470251	2.639723	-2.103932
H	5.576667	-0.425587	-2.581149
H	6.677620	0.715514	-1.810019
H	6.013549	-0.638181	-0.883089
H	-0.149613	0.739259	-0.576876
H	-4.599918	-0.491568	-2.712737
H	-1.320326	-3.274982	0.280904
H	-5.678656	0.944100	1.719537
H	-5.634908	-0.774162	2.174165
H	-4.324709	0.306835	2.633422
H	1.044062	-3.887661	0.605085
H	6.017902	2.135301	2.311134
H	5.447353	0.603708	2.991046
H	3.593564	3.002958	2.393439
H	2.544020	2.314764	4.483290
H	3.746127	0.931650	4.652780

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	1.722189
F2	C29	1.334632
F3	C29	1.335102
F4	C29	1.326787
O5	C13	1.435021
O5	C25	1.322069
O6	C30	1.432491
O6	C23	1.326570
O7	C16	1.202675
O8	C21	1.203635
O9	C23	1.197683
O10	C25	1.201276
N11	C16	1.385189
N11	C21	1.398740
N11	C14	1.428321
N12	C16	1.393984
N12	C27	1.463259
N12	C15	1.374842
C13	C18	1.526483
C13	C17	1.520468
C13	C23	1.531180
C14	C24	1.383339
C14	C20	1.378581
C15	C29	1.515130
C15	C22	1.340054
C17	H33	1.088074
C17	H35	1.086676
C17	H34	1.089888
C18	H38	1.088874
C18	H36	1.090013
C18	H37	1.089402
C19	C26	1.394131
C19	C20	1.391690
C19	C25	1.490643
C20	H39	1.081629
C21	C22	1.449281
C22	H40	1.077227
C24	H41	1.081575
C24	C28	1.380992
C26	C28	1.388125
C27	H44	1.083104
C27	H42	1.084121
C27	H43	1.088231
C28	H45	1.080611
C30	C31	1.492905
C30	H46	1.092232
C30	H47	1.089749
C31	H48	1.083984
C31	C32	1.325058
C32	H49	1.081024
C32	H50	1.083357

Total SCF energy

	Value	Units
Total Energy	-2093.78444709	Eh
Nuclear Repulsion	3510.63775498	Eh
Electronic Energy	-5604.42220208	Eh
One Electron Energy	-9858.49941778	Eh
Two Electron Energy	4254.07721570	Eh
Potential Energy	-4180.69192333	Eh
Kinetic Energy	2086.90747623	Eh
Virial Ratio	2.00329529
Dispersion correction	-0.027910082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.30152	-45.32618	-1.02466
y	11.71250	-12.51249	-0.79999
z	9.16113	-8.60933	0.55180
μ [Debye]			3.58961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78444709	Eh
Final Single Point Energy	-2093.81235718
Nuclear Repulsion	3510.63775498	Eh
Dispersion correction	-0.027910082	Eh

Report data

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