butafenacil_CONF589_gas

Title:	butafenacil_CONF589_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365023
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_CONF589_gas
Cl	3.219715	-3.405662	-1.404615
F	-5.792109	1.817752	1.300867
F	-6.163213	1.602549	-0.797404
F	-6.655540	-0.006807	0.530543
O	2.842813	-0.274937	1.311129
O	2.885454	2.157796	0.343870
O	-2.194483	-1.896098	1.641005
O	-1.722272	0.369417	-2.258221
O	5.046633	2.449246	0.866840
O	3.874574	-0.501739	-0.667242
N	-1.951896	-0.764826	-0.302508
N	-3.856244	-0.458051	1.054050
C	3.856176	0.596457	1.832877
C	-0.699245	-1.413642	-0.527528
C	-4.375248	0.370591	0.087651
C	-2.634852	-1.100370	0.854025
C	5.177849	-0.128717	2.038278
C	3.297091	1.075700	3.170900
C	1.699390	-1.416222	-0.353519
C	0.468292	-0.832252	-0.076970
C	-2.391868	0.124687	-1.288329
C	-3.705638	0.677671	-1.031594
C	4.029849	1.822956	0.933784
C	-0.659584	-2.603482	-1.231495
C	2.940176	-0.699414	0.054408
C	1.732412	-2.609460	-1.069637
C	-4.551786	-0.799454	2.295063
C	0.555440	-3.208029	-1.493345
C	-5.760280	0.951134	0.285884
C	2.914467	3.262043	-0.569165
C	3.493442	2.868383	-1.887539
C	4.531815	3.479693	-2.436905
H	5.014602	-1.017040	2.649006
H	5.641667	-0.426009	1.101981
H	5.876006	0.517650	2.566056
H	3.991174	1.773064	3.637728
H	2.334917	1.572725	3.051278
H	3.164513	0.228597	3.843945
H	0.428743	0.098498	0.472549
H	-4.114686	1.329959	-1.784954
H	-1.576288	-3.060053	-1.579589
H	-5.270067	-1.602973	2.142723
H	-3.815698	-1.135757	3.015574
H	-5.053385	0.067170	2.710148
H	0.593894	-4.142159	-2.035230
H	3.455888	4.105574	-0.136843
H	1.866867	3.546131	-0.677873
H	3.005575	2.048100	-2.402890
H	4.908862	3.190713	-3.408140
H	5.050407	4.286114	-1.934061

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	1.719947
F2	C29	1.335002
F3	C29	1.326729
F4	C29	1.333791
O5	C13	1.434731
O5	C25	1.330041
O6	C30	1.433121
O6	C23	1.330322
O7	C16	1.202683
O8	C21	1.203720
O9	C23	1.196065
O10	C25	1.197060
N11	C21	1.398804
N11	C14	1.428541
N11	C16	1.384409
N12	C15	1.374751
N12	C27	1.463027
N12	C16	1.394411
C13	C17	1.521475
C13	C18	1.527271
C13	C23	1.530631
C14	C20	1.379913
C14	C24	1.383062
C15	C29	1.514807
C15	C22	1.339920
C17	H35	1.088009
C17	H33	1.090301
C17	H34	1.086352
C18	H36	1.089034
C18	H37	1.089551
C18	H38	1.090023
C19	C26	1.392025
C19	C20	1.390361
C19	C25	1.489889
C20	H39	1.081587
C21	C22	1.448342
C22	H40	1.077196
C24	C28	1.382145
C24	H41	1.081653
C26	C28	1.386750
C27	H43	1.083541
C27	H42	1.088475
C27	H44	1.083944
C28	H45	1.080610
C30	H47	1.090866
C30	H46	1.091597
C30	C31	1.492746
C31	C32	1.324281
C31	H48	1.084650
C32	H50	1.082638
C32	H49	1.081190

Total SCF energy

	Value	Units
Total Energy	-2093.78344514	Eh
Nuclear Repulsion	3539.88531665	Eh
Electronic Energy	-5633.66876179	Eh
One Electron Energy	-9916.76185002	Eh
Two Electron Energy	4283.09308823	Eh
Potential Energy	-4180.69705970	Eh
Kinetic Energy	2086.91361456	Eh
Virial Ratio	2.00329186
Dispersion correction	-0.027836018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.08977	-39.09927	-2.00949
y	12.64537	-12.52828	0.11709
z	11.30983	-10.24515	1.06468
μ [Debye]			5.78800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78344514	Eh
Final Single Point Energy	-2093.81128116
Nuclear Repulsion	3539.88531665	Eh
Dispersion correction	-0.027836018	Eh

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