butafenacil_CONF252_gas

Title:	butafenacil_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365080
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_CONF252_gas
Cl	3.326490	-2.501834	0.408357
F	-6.261148	1.925901	-0.818617
F	-6.715383	0.278727	-2.111775
F	-7.049896	0.087697	-0.002771
O	3.622054	0.070819	-0.768818
O	4.415786	1.380342	1.385313
O	-2.325160	-0.121411	1.713521
O	-2.255510	-1.558891	-2.582654
O	5.109082	3.125688	0.168999
O	2.093461	1.650663	-0.382581
N	-2.270260	-0.787957	-0.445718
N	-4.184024	0.254414	0.454872
C	4.679192	1.027105	-0.934532
C	-0.912579	-1.192440	-0.269512
C	-4.813048	0.073563	-0.753626
C	-2.886476	-0.213486	0.653891
C	4.540254	1.781228	-2.247799
C	5.958271	0.192693	-0.919370
C	1.433994	-0.617789	-0.260938
C	0.095513	-0.266062	-0.419038
C	-2.857550	-1.013375	-1.694258
C	-4.219427	-0.528984	-1.793169
C	4.733072	1.992217	0.252177
C	-0.608312	-2.503465	0.046921
C	2.409084	0.493280	-0.462618
C	1.729452	-1.938717	0.082941
C	-4.829383	0.851508	1.624076
C	0.710118	-2.870616	0.230145
C	-6.225111	0.595119	-0.920403
C	4.387920	2.160611	2.569979
C	3.983162	1.303194	3.719028
C	3.688897	0.012000	3.679077
H	3.672043	2.435114	-2.262325
H	5.422230	2.395749	-2.418471
H	4.461965	1.070737	-3.071229
H	6.828851	0.841304	-1.008047
H	6.048229	-0.386156	-0.001163
H	5.964061	-0.498072	-1.762599
H	-0.145903	0.759212	-0.664074
H	-4.717492	-0.664984	-2.738671
H	-1.395037	-3.236433	0.162397
H	-5.361013	1.757943	1.357515
H	-5.510423	0.150405	2.102053
H	-4.056935	1.114309	2.336124
H	0.956176	-3.888181	0.497880
H	3.685571	2.991786	2.452580
H	5.371006	2.604976	2.756386
H	3.935224	1.834157	4.664318
H	3.401915	-0.512031	4.579714
H	3.716664	-0.569929	2.768498

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	1.724392
F2	C29	1.335155
F3	C29	1.326589
F4	C29	1.334090
O5	C25	1.320427
O5	C13	1.435091
O6	C23	1.326295
O6	C30	1.418813
O7	C16	1.202651
O8	C21	1.203863
O9	C23	1.197104
O10	C25	1.202314
N11	C16	1.385236
N11	C14	1.427569
N11	C21	1.398061
N12	C16	1.393618
N12	C27	1.462890
N12	C15	1.374353
C13	C18	1.527258
C13	C23	1.530563
C13	C17	1.520748
C14	C24	1.382568
C14	C20	1.377238
C15	C29	1.514515
C15	C22	1.340186
C17	H34	1.088415
C17	H33	1.087000
C17	H35	1.090396
C18	H36	1.089252
C18	H38	1.090057
C18	H37	1.089157
C19	C26	1.396567
C19	C20	1.392925
C19	C25	1.491962
C20	H39	1.081439
C21	C22	1.448836
C22	H40	1.077283
C24	C28	1.380807
C24	H41	1.081440
C26	C28	1.388937
C27	H44	1.082937
C27	H42	1.084117
C27	H43	1.088036
C28	H45	1.080586
C30	C31	1.489734
C30	H47	1.094836
C30	H46	1.094499
C31	H48	1.085262
C31	C32	1.324904
C32	H50	1.081003
C32	H49	1.080793

Total SCF energy

	Value	Units
Total Energy	-2093.78494567	Eh
Nuclear Repulsion	3524.28025305	Eh
Electronic Energy	-5618.06519872	Eh
One Electron Energy	-9885.56817032	Eh
Two Electron Energy	4267.50297160	Eh
Potential Energy	-4180.69515456	Eh
Kinetic Energy	2086.91020889	Eh
Virial Ratio	2.00329422
Dispersion correction	-0.028409759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.97548	-45.93482	-0.95934
y	8.43755	-8.97689	-0.53934
z	11.65025	-10.97664	0.67361
μ [Debye]			3.27978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78494567	Eh
Final Single Point Energy	-2093.81335543
Nuclear Repulsion	3524.28025305	Eh
Dispersion correction	-0.028409759	Eh

Report data

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