butafenacil_CONF822_water

Title:	butafenacil_CONF822_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364592
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_CONF822_water
Cl	3.399603	-3.690521	0.322524
F	-5.536097	1.769281	-1.865405
F	-6.493356	0.359088	-0.567899
F	-5.497614	2.090679	0.251927
O	3.148655	0.239134	-0.923346
O	2.943932	2.140706	0.888791
O	-2.133105	-1.167086	1.816930
O	-1.413945	-0.677724	-2.626901
O	5.163884	2.388779	0.979256
O	3.878365	-0.714263	0.966285
N	-1.783518	-0.938798	-0.404423
N	-3.775454	-0.186510	0.592629
C	4.182088	1.245926	-0.907513
C	-0.527807	-1.602849	-0.249914
C	-4.133049	0.368365	-0.610126
C	-2.540221	-0.783400	0.741766
C	3.773296	2.245734	-1.983552
C	5.541773	0.648696	-1.223011
C	1.862994	-1.481420	-0.042782
C	0.635463	-0.857257	-0.234385
C	-2.133091	-0.477465	-1.667210
C	-3.375813	0.249114	-1.711413
C	4.172252	1.967235	0.440635
C	-0.482791	-2.979836	-0.112470
C	3.080813	-0.635446	0.067093
C	1.900235	-2.864116	0.114571
C	-4.601325	-0.129086	1.803647
C	0.735272	-3.613067	0.064446
C	-5.427663	1.153797	-0.694691
C	2.758614	2.818826	2.130544
C	1.304906	3.026443	2.372468
C	0.305081	2.745315	1.547584
H	4.467758	3.084931	-1.992842
H	3.809420	1.770833	-2.964083
H	2.768047	2.632782	-1.820783
H	6.269883	1.444919	-1.369835
H	5.915436	-0.011136	-0.443585
H	5.480806	0.087008	-2.154960
H	0.585042	0.218221	-0.341514
H	-3.661201	0.683754	-2.655874
H	-1.391891	-3.565568	-0.139861
H	-4.381419	0.759890	2.391457
H	-5.655192	-0.161754	1.555798
H	-4.397952	-1.008024	2.404890
H	0.773960	-4.688533	0.166308
H	3.274220	3.783294	2.119389
H	3.193987	2.228579	2.942047
H	1.093339	3.464789	3.342111
H	-0.716911	2.945185	1.840704
H	0.446006	2.315095	0.564956

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	1.724614
F2	C29	1.327083
F3	C29	1.335418
F4	C29	1.333689
O5	C13	1.442867
O5	C25	1.323050
O6	C23	1.318979
O6	C30	1.426934
O7	C16	1.211997
O8	C21	1.215846
O9	C23	1.204635
O10	C25	1.204511
N11	C21	1.389122
N11	C14	1.428862
N11	C16	1.382207
N12	C27	1.466944
N12	C16	1.379971
N12	C15	1.371999
C13	C18	1.518211
C13	C17	1.524660
C13	C23	1.529015
C14	C24	1.384561
C14	C20	1.381791
C15	C22	1.341812
C15	C29	1.516601
C17	H34	1.090081
C17	H33	1.089319
C17	H35	1.089415
C18	H36	1.088886
C18	H37	1.087431
C18	H38	1.089835
C19	C25	1.486885
C19	C26	1.392119
C19	C20	1.390368
C20	H39	1.081976
C21	C22	1.440218
C22	H40	1.078130
C24	C28	1.384181
C24	H41	1.081802
C26	C28	1.385850
C27	H42	1.088190
C27	H43	1.083112
C27	H44	1.084152
C28	H45	1.080972
C30	H46	1.093697
C30	H47	1.093837
C30	C31	1.488254
C31	H48	1.084949
C31	C32	1.326317
C32	H49	1.081820
C32	H50	1.081900

Solvation input


CPCM Dielectric	-0.06004635Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80656040	Eh
Nuclear Repulsion	3584.77861935	Eh
Electronic Energy	-5678.58517975	Eh
One Electron Energy	-10006.42094466	Eh
Two Electron Energy	4327.83576491	Eh
Potential Energy	-4180.60175915	Eh
Kinetic Energy	2086.79519875	Eh
Virial Ratio	2.00335987
Dispersion correction	-0.028908526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.65217	-32.07777	-3.42560
y	16.13269	-15.20341	0.92928
z	5.05742	-5.30400	-0.24658
μ [Debye]			9.04362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8065604	Eh
Final Single Point Energy	-2093.83546893
CPCM Dielectric	-0.06004635	Eh
Nuclear Repulsion	3584.77861935	Eh
Dispersion correction	-0.028908526	Eh

Report data

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