butafenacil_CONF187_gas

Title:	butafenacil_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365099
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_CONF187_gas
Cl	3.246254	-2.876690	0.579764
F	-6.937107	0.253310	-0.015122
F	-6.122591	2.057020	-0.882599
F	-6.580457	0.372932	-2.124983
O	2.398094	1.235446	-0.378873
O	4.525862	1.239447	1.180464
O	-2.212776	0.083189	1.739803
O	-2.166790	-1.591411	-2.470465
O	5.798382	2.176009	-0.403591
O	3.730823	-0.447098	-1.011044
N	-2.180818	-0.732907	-0.366818
N	-4.066008	0.418244	0.459935
C	3.403568	2.220968	-0.654274
C	-0.862150	-1.233290	-0.140624
C	-4.693891	0.190935	-0.741957
C	-2.778985	-0.066443	0.689151
C	2.884147	3.499641	-0.000999
C	3.590968	2.417261	-2.150590
C	1.526600	-0.916091	-0.230329
C	0.231135	-0.437819	-0.411036
C	-2.760609	-0.989550	-1.613675
C	-4.106514	-0.469750	-1.749127
C	4.726960	1.853641	0.022639
C	-0.686007	-2.519935	0.335278
C	2.684098	-0.049316	-0.586481
C	1.694991	-2.214318	0.254284
C	-4.707680	1.082989	1.594408
C	0.590693	-3.004870	0.540403
C	-6.098317	0.723214	-0.939901
C	5.669302	0.790843	1.890840
C	5.242392	-0.034023	3.055866
C	4.003540	-0.380036	3.371768
H	1.949121	3.807720	-0.469388
H	2.706069	3.362693	1.064941
H	3.606280	4.304628	-0.131013
H	2.632732	2.660273	-2.610929
H	4.271442	3.245998	-2.335695
H	4.001807	1.536046	-2.637283
H	0.076617	0.566247	-0.780287
H	-4.601818	-0.640105	-2.690459
H	-1.542761	-3.143984	0.550656
H	-3.937083	1.347472	2.307734
H	-5.205206	1.995433	1.284594
H	-5.419001	0.424129	2.088348
H	0.737332	-4.004008	0.924919
H	6.264306	1.646046	2.228430
H	6.314051	0.201517	1.230981
H	6.066766	-0.375774	3.673452
H	3.809306	-0.997199	4.237563
H	3.143162	-0.073076	2.793766

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	1.717874
F2	C29	1.334014
F3	C29	1.335257
F4	C29	1.326490
O5	C25	1.332484
O5	C13	1.434600
O6	C30	1.418920
O6	C23	1.325984
O7	C16	1.202852
O8	C21	1.203722
O9	C23	1.197305
O10	C25	1.197546
N11	C16	1.384575
N11	C21	1.398812
N11	C14	1.428437
N12	C16	1.394234
N12	C27	1.463099
N12	C15	1.374937
C13	C18	1.520727
C13	C17	1.526948
C13	C23	1.531178
C14	C24	1.383100
C14	C20	1.378829
C15	C29	1.514898
C15	C22	1.340115
C17	H35	1.089212
C17	H34	1.089355
C17	H33	1.090218
C18	H38	1.087290
C18	H37	1.088170
C18	H36	1.090497
C19	C26	1.395922
C19	C20	1.392706
C19	C25	1.489277
C20	H39	1.080912
C21	C22	1.449138
C22	H40	1.077243
C24	C28	1.381015
C24	H41	1.081597
C26	C28	1.387916
C27	H42	1.082869
C27	H43	1.084468
C27	H44	1.088141
C28	H45	1.080570
C30	C31	1.489947
C30	H47	1.094724
C30	H46	1.095157
C31	C32	1.324490
C31	H48	1.085264
C32	H50	1.081000
C32	H49	1.080841

Total SCF energy

	Value	Units
Total Energy	-2093.78423909	Eh
Nuclear Repulsion	3536.16714603	Eh
Electronic Energy	-5629.95138512	Eh
One Electron Energy	-9909.22345773	Eh
Two Electron Energy	4279.27207261	Eh
Potential Energy	-4180.68438313	Eh
Kinetic Energy	2086.90014404	Eh
Virial Ratio	2.00329872
Dispersion correction	-0.028507284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.65943	-39.60665	-1.94722
y	16.04515	-15.33877	0.70637
z	12.49796	-11.43074	1.06722
μ [Debye]			5.92277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78423909	Eh
Final Single Point Energy	-2093.81274637
Nuclear Repulsion	3536.16714603	Eh
Dispersion correction	-0.028507284	Eh

Report data

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