butafenacil_CONF204_octanol

Title:	butafenacil_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364933
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_CONF204_octanol
Cl	3.353656	-1.829349	-1.646235
F	-6.598825	0.782111	1.496004
F	-6.953640	0.712468	-0.615039
F	-7.015502	-1.098766	0.519047
O	3.546932	-0.368208	0.806613
O	4.840746	1.772283	-0.177585
O	-2.201420	-1.974886	1.425022
O	-2.344698	0.830631	-2.118594
O	5.173108	2.551009	1.889750
O	2.195487	1.393415	1.024164
N	-2.277995	-0.570434	-0.338120
N	-4.178349	-0.932523	0.999918
C	4.590747	0.230916	1.598479
C	-0.908995	-0.871057	-0.614755
C	-4.895402	-0.133585	0.142896
C	-2.848751	-1.213006	0.743828
C	5.834338	-0.603881	1.311901
C	4.232142	0.178735	3.072766
C	1.436692	-0.483534	-0.206055
C	0.095882	-0.197789	0.048357
C	-2.933179	0.300626	-1.200575
C	-4.334065	0.480281	-0.909161
C	4.869591	1.662430	1.137994
C	-0.600435	-1.827025	-1.566909
C	2.426566	0.290068	0.594300
C	1.738290	-1.441673	-1.177237
C	-4.756991	-1.593797	2.173050
C	0.722869	-2.101574	-1.854609
C	-6.378653	0.064872	0.391972
C	5.117310	3.051198	-0.744860
C	5.050157	2.967762	-2.228958
C	4.777128	1.896693	-2.961237
H	5.687380	-1.627380	1.657371
H	6.074576	-0.628414	0.249440
H	6.689923	-0.191140	1.845750
H	5.076981	0.506265	3.675833
H	3.376536	0.802060	3.325001
H	4.007995	-0.849536	3.355663
H	-0.158160	0.551795	0.786238
H	-4.898927	1.111725	-1.576156
H	-1.386289	-2.354997	-2.090888
H	-5.450027	-0.937237	2.688404
H	-5.251356	-2.524515	1.898885
H	-3.960000	-1.820984	2.872432
H	0.965898	-2.832823	-2.612762
H	6.109823	3.395393	-0.437786
H	4.395690	3.788418	-0.378827
H	5.256273	3.914091	-2.719016
H	4.759859	1.963832	-4.041347
H	4.561288	0.924879	-2.537117

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	1.726169
F2	C29	1.334839
F3	C29	1.328180
F4	C29	1.332583
O5	C13	1.440677
O5	C25	1.316672
O6	C23	1.320473
O6	C30	1.426153
O7	C16	1.209762
O8	C21	1.212425
O9	C23	1.202843
O10	C25	1.206464
N11	C14	1.428657
N11	C21	1.389907
N11	C16	1.381764
N12	C27	1.465725
N12	C16	1.382781
N12	C15	1.373664
C13	C17	1.524969
C13	C18	1.518171
C13	C23	1.529390
C14	C20	1.379415
C14	C24	1.384081
C15	C29	1.517056
C15	C22	1.341177
C17	H33	1.090182
C17	H34	1.089559
C17	H35	1.089668
C18	H36	1.088448
C18	H37	1.088218
C18	H38	1.089777
C19	C26	1.397207
C19	C20	1.394327
C19	C25	1.489590
C20	H39	1.082073
C21	C22	1.442109
C22	H40	1.078273
C24	C28	1.381768
C24	H41	1.082070
C26	C28	1.387581
C27	H44	1.084409
C27	H42	1.084878
C27	H43	1.088944
C28	H45	1.081011
C30	H46	1.094462
C30	C31	1.487958
C30	H47	1.094627
C31	H48	1.085440
C31	C32	1.325883
C32	H50	1.082075
C32	H49	1.082332

Solvation input


CPCM Dielectric	-0.04586291Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81568112	Eh
Nuclear Repulsion	3502.87943256	Eh
Electronic Energy	-5596.69511368	Eh
One Electron Energy	-9843.21258461	Eh
Two Electron Energy	4246.51747093	Eh
Potential Energy	-4180.61796916	Eh
Kinetic Energy	2086.80228803	Eh
Virial Ratio	2.00336083
Dispersion correction	-0.028072037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.99654	-49.37198	-1.37543
y	5.13721	-6.71983	-1.58262
z	6.49420	-6.37941	0.11479
μ [Debye]			5.33758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81568112	Eh
Final Single Point Energy	-2093.84375316
CPCM Dielectric	-0.04586291	Eh
Nuclear Repulsion	3502.87943256	Eh
Dispersion correction	-0.028072037	Eh

Report data

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