butafenacil_CONF137_gas

Title:	butafenacil_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365116
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_CONF137_gas
Cl	3.366946	-2.737973	-1.343525
F	-6.881581	-0.276863	-0.148083
F	-6.304823	0.897562	1.571507
F	-6.284200	1.765646	-0.387867
O	2.452544	0.850168	1.051351
O	4.320416	1.677826	-0.578115
O	-2.416655	-2.293207	1.255626
O	-1.677051	1.030744	-1.734796
O	5.819061	1.884781	1.073135
O	3.872081	-0.848879	0.754476
N	-2.054272	-0.652704	-0.255431
N	-4.150151	-0.889919	0.800325
C	3.478553	1.675281	1.623068
C	-0.736123	-1.158633	-0.471411
C	-4.591948	0.210563	0.104434
C	-2.841949	-1.346711	0.647271
C	3.870743	1.202555	3.014001
C	2.868393	3.073691	1.678360
C	1.641345	-1.025503	-0.073710
C	0.343827	-0.560956	0.141138
C	-2.438165	0.479300	-0.982868
C	-3.807857	0.889698	-0.743991
C	4.694946	1.728073	0.693108
C	-0.547161	-2.232421	-1.322760
C	2.785154	-0.364512	0.612801
C	1.821833	-2.108031	-0.940051
C	-4.958005	-1.598575	1.793841
C	0.728703	-2.702184	-1.556665
C	-6.029379	0.653918	0.289686
C	5.328539	1.601291	-1.572302
C	4.706463	1.244848	-2.879378
C	3.428013	0.978238	-3.102767
H	4.555189	1.915785	3.469301
H	2.982717	1.140277	3.643365
H	4.361739	0.233028	3.001672
H	3.599491	3.784059	2.062592
H	2.543054	3.409466	0.694441
H	2.007554	3.083119	2.347437
H	0.178651	0.279991	0.798708
H	-4.161356	1.748694	-1.289683
H	-1.392623	-2.699029	-1.809907
H	-5.956175	-1.796482	1.419537
H	-4.481932	-2.549595	1.997183
H	-5.016635	-1.040054	2.725802
H	0.886430	-3.533206	-2.228937
H	6.075037	0.850331	-1.295444
H	5.857286	2.557339	-1.648592
H	5.412950	1.200170	-3.701750
H	3.086711	0.720262	-4.095104
H	2.674653	1.008917	-2.328300

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	1.716681
F2	C29	1.335756
F3	C29	1.333528
F4	C29	1.326631
O5	C25	1.333568
O5	C13	1.435398
O6	C23	1.326200
O6	C30	1.417948
O7	C16	1.202841
O8	C21	1.203653
O9	C23	1.196918
O10	C25	1.198371
N11	C21	1.399275
N11	C16	1.384540
N11	C14	1.428331
N12	C15	1.374958
N12	C16	1.394086
N12	C27	1.463522
C13	C18	1.526729
C13	C23	1.532065
C13	C17	1.520519
C14	C24	1.383301
C14	C20	1.377943
C15	C29	1.515615
C15	C22	1.340093
C17	H35	1.086836
C17	H34	1.090215
C17	H33	1.088330
C18	H38	1.090320
C18	H36	1.089386
C18	H37	1.089352
C19	C26	1.398209
C19	C20	1.394818
C19	C25	1.488793
C20	H39	1.080219
C21	C22	1.449671
C22	H40	1.077319
C24	C28	1.379572
C24	H41	1.081592
C26	C28	1.388583
C27	H43	1.082789
C27	H44	1.088088
C27	H42	1.084257
C28	H45	1.080474
C30	C31	1.490798
C30	H47	1.095181
C30	H46	1.094464
C31	C32	1.324922
C31	H48	1.085088
C32	H49	1.080635
C32	H50	1.080875

Total SCF energy

	Value	Units
Total Energy	-2093.78354285	Eh
Nuclear Repulsion	3551.36683318	Eh
Electronic Energy	-5645.15037603	Eh
One Electron Energy	-9939.75044441	Eh
Two Electron Energy	4294.60006838	Eh
Potential Energy	-4180.68331065	Eh
Kinetic Energy	2086.89976779	Eh
Virial Ratio	2.00329857
Dispersion correction	-0.028811267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.42223	-37.57222	-2.14999
y	11.66452	-11.48087	0.18364
z	5.05377	-4.95670	0.09707
μ [Debye]			5.49029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78354285	Eh
Final Single Point Energy	-2093.81235412
Nuclear Repulsion	3551.36683318	Eh
Dispersion correction	-0.028811267	Eh

Report data

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