butafenacil_CONF109_water

Title:	butafenacil_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364765
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_CONF109_water
Cl	3.370251	-3.547070	0.567579
F	-6.356795	0.641890	0.151402
F	-5.526617	2.268651	-0.996519
F	-6.195112	0.490920	-1.979191
O	3.023572	0.323835	-1.135955
O	2.648477	2.116022	0.713453
O	-1.558830	0.269827	1.558203
O	-2.062451	-2.019827	-2.312214
O	4.833902	2.601776	0.799363
O	3.936802	-0.590958	0.690591
N	-1.819655	-0.874390	-0.369533
N	-3.440830	0.673192	0.342802
C	3.944002	1.437286	-1.127069
C	-0.560488	-1.508889	-0.139666
C	-4.206931	0.320203	-0.741542
C	-2.235426	0.042448	0.578532
C	3.397275	2.414826	-2.160529
C	5.352525	1.007399	-1.495026
C	1.841111	-1.390319	-0.085696
C	0.607331	-0.795770	-0.331822
C	-2.521060	-1.223105	-1.516710
C	-3.801155	-0.578064	-1.650710
C	3.884120	2.104557	0.250366
C	-0.518441	-2.830432	0.268362
C	3.057494	-0.540069	-0.131601
C	1.876272	-2.725889	0.314752
C	-3.825008	1.739422	1.275045
C	0.703948	-3.445499	0.477522
C	-5.582040	0.941732	-0.891830
C	2.396023	2.548008	2.067558
C	2.727042	1.450889	3.027461
C	1.809470	0.615569	3.497676
H	4.002555	3.320392	-2.167676
H	3.447288	1.971571	-3.155107
H	2.364425	2.693913	-1.955310
H	5.981836	1.885841	-1.629064
H	5.819398	0.368047	-0.749919
H	5.331045	0.474362	-2.445300
H	0.556277	0.238067	-0.645989
H	-4.408149	-0.858448	-2.496470
H	-1.431974	-3.388781	0.422922
H	-3.058936	1.828832	2.033321
H	-3.893217	2.692903	0.760617
H	-4.759335	1.508436	1.777043
H	0.740019	-4.483741	0.776016
H	1.331778	2.773664	2.085360
H	2.947696	3.463966	2.280348
H	3.766992	1.335318	3.313056
H	2.069842	-0.183953	4.179052
H	0.763811	0.704107	3.226722

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	1.723436
F2	C29	1.333598
F3	C29	1.332196
F4	C29	1.327194
O5	C13	1.444660
O5	C25	1.325220
O6	C23	1.319619
O6	C30	1.443588
O7	C16	1.212122
O8	C21	1.215695
O9	C23	1.204454
O10	C25	1.204895
N11	C14	1.428611
N11	C21	1.389095
N11	C16	1.382854
N12	C15	1.373795
N12	C27	1.467486
N12	C16	1.380726
C13	C23	1.531719
C13	C17	1.523986
C13	C18	1.517937
C14	C24	1.383738
C14	C20	1.381761
C15	C29	1.516512
C15	C22	1.340942
C17	H34	1.090028
C17	H35	1.089396
C17	H33	1.089250
C18	H38	1.089775
C18	H37	1.087164
C18	H36	1.088880
C19	C26	1.394755
C19	C25	1.484796
C19	C20	1.391503
C20	H39	1.081724
C21	C22	1.439680
C22	H40	1.078131
C24	C28	1.384301
C24	H41	1.081751
C26	C28	1.385163
C27	H43	1.085548
C27	H42	1.081593
C27	H44	1.085506
C28	H45	1.080901
C30	H46	1.088051
C30	C31	1.494877
C30	H47	1.090230
C31	C32	1.326951
C31	H48	1.084628
C32	H49	1.082267
C32	H50	1.083816

Solvation input


CPCM Dielectric	-0.05641223Eh
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	-2093.80293213	Eh
Nuclear Repulsion	3609.79620789	Eh
Electronic Energy	-5703.59914002	Eh
One Electron Energy	-10056.94253526	Eh
Two Electron Energy	4353.34339524	Eh
Potential Energy	-4180.62868405	Eh
Kinetic Energy	2086.82575191	Eh
Virial Ratio	2.00334344
Dispersion correction	-0.029861995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.66421	-36.07016	-3.40595
y	17.23312	-15.83555	1.39756
z	7.26867	-7.54406	-0.27539
μ [Debye]			9.38385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80293213	Eh
Final Single Point Energy	-2093.83279413
CPCM Dielectric	-0.05641223	Eh
Nuclear Repulsion	3609.79620789	Eh
Dispersion correction	-0.029861995	Eh

Report data

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