butafenacil_CONF663_gas

Title:	butafenacil_CONF663_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365008
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_CONF663_gas
Cl	3.397963	-3.841794	0.480307
F	-5.957104	0.763859	-1.953581
F	-6.177875	0.966920	0.169158
F	-5.059516	2.434057	-0.955038
O	3.037951	0.119563	-1.083956
O	2.686956	1.724774	0.911330
O	-1.475184	0.002558	1.713287
O	-2.070447	-2.119744	-2.250490
O	4.791052	2.495452	0.834891
O	4.048476	-0.907382	0.634431
N	-1.752670	-1.038982	-0.275777
N	-3.321990	0.543165	0.499438
C	3.922224	1.247714	-1.038390
C	-0.507708	-1.713893	-0.088477
C	-4.058486	0.328508	-0.641515
C	-2.135832	-0.154815	0.719513
C	3.321136	2.255541	-2.016530
C	5.339891	0.885402	-1.451010
C	1.899281	-1.639110	-0.072794
C	0.670318	-1.018259	-0.266050
C	-2.465873	-1.314495	-1.448068
C	-3.685951	-0.545430	-1.585822
C	3.883925	1.877135	0.357158
C	-0.480306	-3.054492	0.249935
C	3.128321	-0.802112	-0.124724
C	1.920042	-2.989545	0.270533
C	-3.746175	1.439909	1.575689
C	0.734332	-3.694409	0.415121
C	-5.326873	1.130323	-0.845328
C	2.482738	2.215631	2.242066
C	2.167756	3.674958	2.248025
C	0.983619	4.154760	2.601535
H	3.918521	3.166135	-2.028158
H	3.316881	1.841668	-3.024903
H	2.298210	2.518609	-1.748379
H	5.945559	1.786454	-1.527451
H	5.821960	0.215651	-0.744762
H	5.321894	0.408859	-2.431543
H	0.638937	0.028717	-0.532371
H	-4.264245	-0.705042	-2.480728
H	-1.401427	-3.605783	0.380852
H	-4.573197	1.015001	2.140564
H	-2.908518	1.573244	2.248708
H	-4.025922	2.414022	1.188375
H	0.764954	-4.745615	0.663585
H	3.362285	1.999985	2.851968
H	1.643919	1.636197	2.626695
H	2.966945	4.348566	1.959306
H	0.781938	5.217142	2.615593
H	0.170293	3.501729	2.894897

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	1.718890
F2	C29	1.326541
F3	C29	1.334199
F4	C29	1.335379
O5	C13	1.434134
O5	C25	1.333333
O6	C30	1.433005
O6	C23	1.327801
O7	C16	1.203665
O8	C21	1.203607
O9	C23	1.197257
O10	C25	1.197532
N11	C14	1.428466
N11	C21	1.399583
N11	C16	1.385340
N12	C27	1.463694
N12	C15	1.374874
N12	C16	1.393765
C13	C18	1.520298
C13	C17	1.527671
C13	C23	1.531402
C14	C24	1.382924
C14	C20	1.379559
C15	C29	1.514349
C15	C22	1.339502
C17	H33	1.089121
C17	H35	1.089719
C17	H34	1.090012
C18	H36	1.088380
C18	H38	1.090350
C18	H37	1.086160
C19	C26	1.393549
C19	C25	1.487885
C19	C20	1.390379
C20	H39	1.080773
C21	C22	1.448802
C22	H40	1.077384
C24	C28	1.382796
C24	H41	1.081446
C26	C28	1.386956
C27	H43	1.082775
C27	H44	1.084973
C27	H42	1.087932
C28	H45	1.080605
C30	H46	1.091827
C30	C31	1.492945
C30	H47	1.089633
C31	C32	1.325654
C31	H48	1.084347
C32	H49	1.081447
C32	H50	1.083517

Total SCF energy

	Value	Units
Total Energy	-2093.78383124	Eh
Nuclear Repulsion	3578.23592651	Eh
Electronic Energy	-5672.01975776	Eh
One Electron Energy	-9993.14147310	Eh
Two Electron Energy	4321.12171534	Eh
Potential Energy	-4180.69677427	Eh
Kinetic Energy	2086.91294303	Eh
Virial Ratio	2.00329237
Dispersion correction	-0.028063285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.63907	-31.66243	-2.02336
y	22.33557	-21.38331	0.95225
z	6.68428	-6.64228	0.04200
μ [Debye]			5.68507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78383124	Eh
Final Single Point Energy	-2093.81189453
Nuclear Repulsion	3578.23592651	Eh
Dispersion correction	-0.028063285	Eh

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