butafenacil_CONF8_water

Title:	butafenacil_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364601
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_CONF8_water
Cl	3.441570	-3.245177	-0.431734
F	-6.708224	-0.029912	-0.636516
F	-6.153844	1.214577	1.040639
F	-5.909502	1.934209	-0.957133
O	3.986835	-0.504943	0.225973
O	3.847043	1.940485	-0.710725
O	-2.435467	-2.078466	1.426773
O	-1.370133	0.637845	-2.032309
O	4.863303	2.753068	1.115228
O	2.540668	0.541149	1.561304
N	-1.923302	-0.758379	-0.333213
N	-4.084725	-0.756957	0.593255
C	5.054153	0.398726	0.588896
C	-0.617717	-1.335726	-0.359308
C	-4.409595	0.277896	-0.247398
C	-2.796045	-1.248550	0.620811
C	6.167812	0.119045	-0.413753
C	5.540505	0.148131	2.004696
C	1.732316	-1.182980	0.163251
C	0.443498	-0.651662	0.194757
C	-2.206528	0.257797	-1.235175
C	-3.537927	0.793129	-1.127876
C	4.565794	1.837244	0.391019
C	-0.423113	-2.573569	-0.947575
C	2.789730	-0.311368	0.741128
C	1.915706	-2.442147	-0.412623
C	-5.000493	-1.342035	1.580233
C	0.842277	-3.130040	-0.959935
C	-5.809736	0.853647	-0.194393
C	3.190669	3.186377	-1.028591
C	1.871819	3.264662	-0.332444
C	0.715236	3.122159	-0.967852
H	6.994214	0.808982	-0.247751
H	6.545054	-0.894233	-0.275840
H	5.831986	0.227841	-1.444083
H	4.810665	0.406143	2.768116
H	5.801593	-0.904102	2.115439
H	6.443326	0.727962	2.191220
H	0.275412	0.316537	0.647754
H	-3.799088	1.604196	-1.788207
H	-1.251170	-3.112491	-1.388332
H	-4.750401	-2.388491	1.710783
H	-4.917601	-0.836007	2.539641
H	-6.024989	-1.310353	1.233623
H	0.993021	-4.106276	-1.398855
H	3.061122	3.163872	-2.109062
H	3.837367	4.027672	-0.777013
H	1.885699	3.440840	0.738087
H	-0.228615	3.186229	-0.442006
H	0.669279	2.952461	-2.037056

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	1.724379
F2	C29	1.335451
F3	C29	1.331910
F4	C29	1.326401
O5	C13	1.444818
O5	C25	1.317542
O6	C30	1.443646
O6	C23	1.319508
O7	C16	1.211756
O8	C21	1.216312
O9	C23	1.204875
O10	C25	1.208928
N11	C16	1.382791
N11	C14	1.427782
N11	C21	1.387936
N12	C16	1.379536
N12	C27	1.468017
N12	C15	1.372282
C13	C18	1.517836
C13	C17	1.524389
C13	C23	1.531987
C14	C20	1.378807
C14	C24	1.384263
C15	C29	1.514825
C15	C22	1.341831
C17	H35	1.089126
C17	H34	1.089983
C17	H33	1.089270
C18	H36	1.087220
C18	H37	1.089782
C18	H38	1.089073
C19	C25	1.487203
C19	C26	1.396698
C19	C20	1.394397
C20	H39	1.082067
C21	C22	1.438999
C22	H40	1.077994
C24	C28	1.382398
C24	H41	1.081842
C26	C28	1.387443
C27	H43	1.087842
C27	H44	1.082005
C27	H42	1.083817
C28	H45	1.080931
C30	H47	1.090544
C30	C31	1.493357
C30	H46	1.088442
C31	H48	1.085020
C31	C32	1.327304
C32	H50	1.083562
C32	H49	1.082346

Solvation input


CPCM Dielectric	-0.05580159Eh
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	-2093.80487983	Eh
Nuclear Repulsion	3575.61889349	Eh
Electronic Energy	-5669.42377332	Eh
One Electron Energy	-9989.13246221	Eh
Two Electron Energy	4319.70868889	Eh
Potential Energy	-4180.62027603	Eh
Kinetic Energy	2086.81539620	Eh
Virial Ratio	2.00334935
Dispersion correction	-0.029706642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.17024	-39.32191	-2.15167
y	8.81328	-9.88675	-1.07347
z	3.51680	-4.50770	-0.99090
μ [Debye]			6.61058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80487983	Eh
Final Single Point Energy	-2093.83458647
CPCM Dielectric	-0.05580159	Eh
Nuclear Repulsion	3575.61889349	Eh
Dispersion correction	-0.029706642	Eh

Report data

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