butafenacil_CONF547_gas

Title:	butafenacil_CONF547_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365033
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_CONF547_gas
Cl	3.533606	-3.789380	0.128165
F	-5.208188	2.253849	-0.313918
F	-5.665401	1.199986	-2.123814
F	-6.314256	0.399444	-0.242401
O	3.198159	0.230880	-1.035261
O	2.604613	1.779730	0.951568
O	-1.670624	-0.613785	1.717557
O	-1.676441	-1.495161	-2.729782
O	4.697635	2.554950	1.144072
O	4.021566	-0.834870	0.758289
N	-1.669350	-1.055901	-0.501327
N	-3.447558	0.119717	0.504562
C	4.056125	1.368540	-0.859693
C	-0.408398	-1.712956	-0.360630
C	-4.014809	0.269443	-0.738984
C	-2.219982	-0.521446	0.649622
C	3.551293	2.396164	-1.870146
C	5.515983	1.034239	-1.121321
C	1.989776	-1.582664	-0.220988
C	0.753819	-0.968970	-0.391337
C	-2.220101	-0.984334	-1.785802
C	-3.464754	-0.244318	-1.847345
C	3.857306	1.952034	0.543037
C	-0.354960	-3.085870	-0.206794
C	3.197877	-0.719597	-0.103345
C	2.036123	-2.964058	-0.051712
C	-4.014934	0.678295	1.731753
C	0.869056	-3.713213	-0.063860
C	-5.313551	1.039409	-0.855032
C	2.258403	2.200142	2.275273
C	0.885375	1.684744	2.542292
C	-0.134678	2.455014	2.890768
H	3.675490	2.016031	-2.884175
H	2.497839	2.629047	-1.717931
H	4.124370	3.318355	-1.783325
H	6.112314	1.944602	-1.108315
H	5.926759	0.353210	-0.381375
H	5.613959	0.582349	-2.108656
H	0.700592	0.103762	-0.517447
H	-3.915342	-0.127888	-2.819136
H	-1.265782	-3.669074	-0.199363
H	-3.618844	0.122266	2.572834
H	-3.743253	1.725645	1.853118
H	-5.093494	0.576428	1.745596
H	0.921311	-4.786850	0.046810
H	2.303028	3.289233	2.351463
H	2.977848	1.784885	2.986196
H	0.744484	0.611986	2.458614
H	-1.104956	2.028913	3.104997
H	-0.037832	3.529763	2.986519

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	1.719293
F2	C29	1.333705
F3	C29	1.326420
F4	C29	1.336519
O5	C25	1.331118
O5	C13	1.435688
O6	C23	1.328844
O6	C30	1.431364
O7	C16	1.204494
O8	C21	1.203166
O9	C23	1.196204
O10	C25	1.197566
N11	C14	1.428817
N11	C21	1.399401
N11	C16	1.383301
N12	C16	1.392507
N12	C27	1.462847
N12	C15	1.374990
C13	C18	1.520326
C13	C23	1.532203
C13	C17	1.527050
C14	C20	1.380292
C14	C24	1.382539
C15	C29	1.514281
C15	C22	1.339767
C17	H33	1.090037
C17	H34	1.089573
C17	H35	1.089216
C18	H38	1.090245
C18	H37	1.086305
C18	H36	1.088366
C19	C20	1.390406
C19	C25	1.489373
C19	C26	1.392498
C20	H39	1.081430
C21	C22	1.449335
C22	H40	1.077480
C24	H41	1.081563
C24	C28	1.382825
C26	C28	1.386876
C27	H42	1.083269
C27	H44	1.083448
C27	H43	1.088798
C28	H45	1.080590
C30	C31	1.490684
C30	H46	1.092664
C30	H47	1.093367
C31	C32	1.324862
C31	H48	1.085201
C32	H50	1.083343
C32	H49	1.081155

Total SCF energy

	Value	Units
Total Energy	-2093.78477266	Eh
Nuclear Repulsion	3614.39835096	Eh
Electronic Energy	-5708.18312362	Eh
One Electron Energy	-10065.33721009	Eh
Two Electron Energy	4357.15408647	Eh
Potential Energy	-4180.68938015	Eh
Kinetic Energy	2086.90460749	Eh
Virial Ratio	2.00329683
Dispersion correction	-0.030099279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.96845	-29.05196	-2.08351
y	17.90915	-17.28042	0.62874
z	9.17747	-9.18922	-0.01175
μ [Debye]			5.53183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78477266	Eh
Final Single Point Energy	-2093.81487194
Nuclear Repulsion	3614.39835096	Eh
Dispersion correction	-0.030099279	Eh

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