butafenacil_CONF801_gas

Title:	butafenacil_CONF801_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364987
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_CONF801_gas
Cl	3.306714	-3.680454	0.988981
F	-5.852509	1.790642	0.245904
F	-5.016912	2.400980	-1.631527
F	-6.197764	0.597706	-1.498964
O	3.206113	-0.039144	-0.931859
O	2.691049	2.094478	0.459538
O	-1.659694	-1.408769	-2.253898
O	-1.902166	-0.296430	2.134429
O	4.866846	2.602693	0.663866
O	3.885133	-0.613913	1.127480
N	-1.764590	-0.837019	-0.069190
N	-3.382392	-0.070914	-1.605084
C	4.163452	1.027323	-1.031206
C	-0.539983	-1.535318	0.163285
C	-4.031990	0.550031	-0.565870
C	-2.228125	-0.818595	-1.373784
C	3.784614	1.770289	-2.310213
C	5.591418	0.512079	-1.113724
C	1.859489	-1.506597	0.268335
C	0.656299	-0.867567	-0.002236
C	-2.371656	-0.219668	1.027596
C	-3.585656	0.498956	0.696833
C	3.980184	1.985384	0.151247
C	-0.554109	-2.855883	0.572910
C	3.109774	-0.699478	0.218780
C	1.840763	-2.833350	0.684205
C	-3.870577	-0.066416	-2.984224
C	0.638688	-3.510358	0.822747
C	-5.288742	1.339926	-0.867136
C	2.318164	2.877629	1.600492
C	0.845366	3.096438	1.509795
C	-0.035618	2.510484	2.308059
H	4.435857	2.632618	-2.447802
H	3.906231	1.115134	-3.173074
H	2.751875	2.116194	-2.285740
H	6.268529	1.334710	-1.337118
H	5.923007	0.048084	-0.189231
H	5.670095	-0.215549	-1.922055
H	0.656684	0.169560	-0.309566
H	-4.100062	0.987328	1.507913
H	-1.492884	-3.378349	0.697285
H	-4.167795	0.930417	-3.290937
H	-3.060903	-0.387844	-3.627401
H	-4.702698	-0.755631	-3.112427
H	0.638653	-4.546027	1.131638
H	2.861749	3.825172	1.599782
H	2.586585	2.335001	2.510010
H	0.504628	3.774309	0.733076
H	-1.096591	2.696957	2.215671
H	0.262722	1.817886	3.084969

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	1.720316
F2	C29	1.326588
F3	C29	1.335672
F4	C29	1.332823
O5	C13	1.436565
O5	C25	1.330147
O6	C30	1.433229
O6	C23	1.329968
O7	C16	1.202506
O8	C21	1.204738
O9	C23	1.195834
O10	C25	1.197597
N11	C14	1.428751
N11	C16	1.384619
N11	C21	1.397351
N12	C27	1.463001
N12	C16	1.394582
N12	C15	1.373869
C13	C18	1.520320
C13	C23	1.532861
C13	C17	1.526884
C14	C24	1.382709
C14	C20	1.379992
C15	C22	1.340239
C15	C29	1.514636
C17	H34	1.090205
C17	H35	1.089403
C17	H33	1.089339
C18	H37	1.086246
C18	H38	1.090427
C18	H36	1.088626
C19	C20	1.388969
C19	C25	1.488996
C19	C26	1.390529
C20	H39	1.081704
C21	C22	1.449007
C22	H40	1.077484
C24	C28	1.383301
C24	H41	1.081544
C26	C28	1.386549
C27	H42	1.084476
C27	H43	1.082850
C27	H44	1.088062
C28	H45	1.080752
C30	H47	1.092574
C30	C31	1.491723
C30	H46	1.092393
C31	C32	1.325406
C31	H48	1.085773
C32	H50	1.082722
C32	H49	1.081190

Total SCF energy

	Value	Units
Total Energy	-2093.78346822	Eh
Nuclear Repulsion	3609.65865840	Eh
Electronic Energy	-5703.44212662	Eh
One Electron Energy	-10056.03544512	Eh
Two Electron Energy	4352.59331850	Eh
Potential Energy	-4180.69437654	Eh
Kinetic Energy	2086.91090832	Eh
Virial Ratio	2.00329317
Dispersion correction	-0.029708095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.47738	-30.47677	-1.99939
y	13.73184	-13.34535	0.38649
z	-5.40581	3.99227	-1.41354
μ [Debye]			6.30092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78346822	Eh
Final Single Point Energy	-2093.81317631
Nuclear Repulsion	3609.6586584	Eh
Dispersion correction	-0.029708095	Eh

Report data

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