butafenacil_CONF145_gas

Title:	butafenacil_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365112
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_CONF145_gas
Cl	3.429075	-3.291842	-0.733843
F	-5.800084	2.103754	-0.402159
F	-6.728934	0.178013	-0.494832
F	-6.096808	0.991061	1.405754
O	3.850959	-0.511297	0.106361
O	3.165312	1.991791	-0.214923
O	-2.687930	-2.645439	0.951371
O	-1.247535	0.889600	-1.504647
O	4.585286	2.691500	1.372582
O	2.532067	0.040049	1.825570
N	-1.965982	-0.900542	-0.294752
N	-4.186296	-0.993417	0.505884
C	4.834378	0.470836	0.467623
C	-0.669838	-1.495243	-0.377027
C	-4.411578	0.240978	-0.054823
C	-2.928132	-1.589525	0.427983
C	5.765933	0.548786	-0.739337
C	5.598687	0.068367	1.718195
C	1.680128	-1.393408	0.151900
C	0.387175	-0.896744	0.275472
C	-2.142288	0.345198	-0.909329
C	-3.469593	0.899856	-0.742650
C	4.172725	1.843285	0.634013
C	-0.460261	-2.635914	-1.132064
C	2.733274	-0.570818	0.810803
C	1.880302	-2.550727	-0.595830
C	-5.189005	-1.724648	1.281746
C	0.809841	-3.174478	-1.220722
C	-5.773902	0.882849	0.116385
C	2.405113	3.205223	-0.164871
C	3.071475	4.314874	-0.909135
C	2.578531	4.831152	-2.026161
H	6.537757	1.297804	-0.566532
H	6.255984	-0.411996	-0.896722
H	5.224980	0.812239	-1.647248
H	6.414268	0.766663	1.895424
H	4.969879	0.058351	2.604550
H	6.028419	-0.923666	1.578658
H	0.225354	-0.012067	0.875460
H	-3.651488	1.865540	-1.184132
H	-1.282395	-3.113885	-1.646636
H	-6.150786	-1.716002	0.781305
H	-4.864145	-2.754223	1.366870
H	-5.290367	-1.315833	2.284958
H	0.975836	-4.080333	-1.785951
H	2.229437	3.484335	0.876531
H	1.448577	2.952495	-0.622258
H	3.989126	4.706860	-0.485433
H	3.068737	5.648337	-2.537475
H	1.664591	4.459094	-2.473231

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	1.722497
F2	C29	1.326719
F3	C29	1.335090
F4	C29	1.333586
O5	C13	1.436039
O5	C25	1.322498
O6	C23	1.325755
O6	C30	1.432768
O7	C16	1.202741
O8	C21	1.204724
O9	C23	1.197981
O10	C25	1.201414
N11	C21	1.400235
N11	C16	1.386642
N11	C14	1.428435
N12	C27	1.463587
N12	C16	1.394414
N12	C15	1.374364
C13	C18	1.519895
C13	C17	1.526638
C13	C23	1.532673
C14	C24	1.383884
C14	C20	1.378852
C15	C29	1.515664
C15	C22	1.339613
C17	H34	1.089964
C17	H33	1.089313
C17	H35	1.089192
C18	H36	1.088209
C18	H37	1.086796
C18	H38	1.090078
C19	C26	1.392321
C19	C25	1.489941
C19	C20	1.390566
C20	H39	1.081122
C21	C22	1.448160
C22	H40	1.077283
C24	C28	1.382415
C24	H41	1.081270
C26	C28	1.387603
C27	H43	1.082961
C27	H44	1.088043
C27	H42	1.084223
C28	H45	1.080561
C30	H46	1.092375
C30	C31	1.493082
C30	H47	1.089970
C31	H48	1.084094
C31	C32	1.325626
C32	H50	1.083321
C32	H49	1.081451

Total SCF energy

	Value	Units
Total Energy	-2093.78425901	Eh
Nuclear Repulsion	3531.94378217	Eh
Electronic Energy	-5625.72804118	Eh
One Electron Energy	-9900.90988155	Eh
Two Electron Energy	4275.18184037	Eh
Potential Energy	-4180.69278950	Eh
Kinetic Energy	2086.90853049	Eh
Virial Ratio	2.00329470
Dispersion correction	-0.027646325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.75753	-40.23025	-1.47272
y	12.69488	-13.11979	-0.42491
z	-0.65282	-0.13396	-0.78678
μ [Debye]			4.37934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78425901	Eh
Final Single Point Energy	-2093.81190534
Nuclear Repulsion	3531.94378217	Eh
Dispersion correction	-0.027646325	Eh

Report data

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