butafenacil_CONF312_gas

Title:	butafenacil_CONF312_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365067
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_CONF312_gas
Cl	3.375321	-3.662567	1.468318
F	-5.399856	2.283503	-0.006082
F	-5.417657	1.376102	-1.946673
F	-6.351803	0.381276	-0.273789
O	3.129257	-0.286431	-1.077548
O	2.610094	1.799377	0.325835
O	-2.228526	-2.453824	-1.258627
O	-1.127865	0.790916	1.718472
O	4.631331	2.718501	0.016143
O	4.104085	-0.753748	0.890172
N	-1.685617	-0.859127	0.251298
N	-3.714469	-0.759104	-0.953244
C	3.968036	0.844333	-1.348633
C	-0.464946	-1.548814	0.525839
C	-4.000124	0.425344	-0.319335
C	-2.520408	-1.431030	-0.697269
C	3.394600	1.449668	-2.628887
C	5.426082	0.459115	-1.546991
C	1.939073	-1.610357	0.419448
C	0.729672	-0.997195	0.111704
C	-1.919390	0.343382	0.926501
C	-3.174538	0.977280	0.580256
C	3.807198	1.887474	-0.237184
C	-0.475504	-2.744972	1.221291
C	3.193716	-0.866511	0.121427
C	1.921113	-2.818702	1.110243
C	-4.587518	-1.365569	-1.959309
C	0.716772	-3.389475	1.494789
C	-5.305412	1.123322	-0.642358
C	2.278728	2.687165	1.403610
C	1.776613	3.996820	0.892609
C	0.509388	4.370224	1.005684
H	3.470421	0.733180	-3.446850
H	2.347157	1.726232	-2.510609
H	3.956697	2.340331	-2.905794
H	5.891642	0.101716	-0.633384
H	5.494918	-0.321818	-2.304697
H	5.991085	1.319639	-1.900397
H	0.730110	-0.060613	-0.426664
H	-3.405465	1.904661	1.077621
H	-1.409051	-3.182612	1.547713
H	-4.560784	-0.808750	-2.893310
H	-4.228287	-2.368668	-2.151971
H	-5.608940	-1.435397	-1.599809
H	0.715737	-4.333717	2.020207
H	3.148477	2.820305	2.049605
H	1.502237	2.166336	1.962122
H	2.501964	4.651901	0.422586
H	0.166702	5.329563	0.642203
H	-0.230739	3.728047	1.468450

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	1.719025
F2	C29	1.326570
F3	C29	1.333317
F4	C29	1.334695
O5	C13	1.433759
O5	C25	1.333487
O6	C30	1.435120
O6	C23	1.325824
O7	C16	1.202674
O8	C21	1.205826
O9	C23	1.197487
O10	C25	1.196853
N11	C14	1.428663
N11	C16	1.386985
N11	C21	1.398777
N12	C15	1.373447
N12	C16	1.393840
N12	C27	1.463619
C13	C18	1.521064
C13	C23	1.532753
C13	C17	1.527845
C14	C20	1.379458
C14	C24	1.383676
C15	C29	1.515023
C15	C22	1.339959
C17	H34	1.089777
C17	H35	1.088995
C17	H33	1.090031
C18	H38	1.088405
C18	H36	1.085890
C18	H37	1.090281
C19	C20	1.390441
C19	C25	1.488708
C19	C26	1.391983
C20	H39	1.080290
C21	C22	1.448140
C22	H40	1.077374
C24	H41	1.081476
C24	C28	1.382645
C26	C28	1.387117
C27	H43	1.082762
C27	H42	1.087713
C27	H44	1.085089
C28	H45	1.080582
C30	H46	1.091558
C30	C31	1.492795
C30	H47	1.089099
C31	H48	1.084521
C31	C32	1.325924
C32	H49	1.081612
C32	H50	1.083666

Total SCF energy

	Value	Units
Total Energy	-2093.78384666	Eh
Nuclear Repulsion	3595.64547142	Eh
Electronic Energy	-5689.42931808	Eh
One Electron Energy	-10028.07409640	Eh
Two Electron Energy	4338.64477832	Eh
Potential Energy	-4180.69643511	Eh
Kinetic Energy	2086.91258845	Eh
Virial Ratio	2.00329255
Dispersion correction	-0.029081339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.99560	-29.36874	-2.37314
y	14.90726	-14.89204	0.01522
z	-9.03675	8.01003	-1.02672
μ [Debye]			6.57248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78384666	Eh
Final Single Point Energy	-2093.812928
Nuclear Repulsion	3595.64547142	Eh
Dispersion correction	-0.029081339	Eh

Report data

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