butafenacil_CONF801_water

Title:	butafenacil_CONF801_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364599
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_water
Cl	3.431714	-3.760600	0.716596
F	-5.846746	1.464418	0.912927
F	-4.937898	2.625389	-0.641901
F	-6.071640	0.853589	-1.126619
O	3.406134	-0.194560	-0.832766
O	2.499598	2.066781	0.060123
O	-1.506380	-0.906105	-2.165633
O	-1.908694	-0.964843	2.340620
O	4.531428	2.698722	0.755789
O	3.709943	-0.509912	1.366285
N	-1.727729	-0.953584	0.079875
N	-3.245063	0.244850	-1.258301
C	4.318745	0.927740	-0.886948
C	-0.491899	-1.664057	0.174720
C	-3.952978	0.550798	-0.123066
C	-2.123787	-0.556798	-1.182624
C	4.181705	1.473534	-2.303247
C	5.754532	0.520476	-0.611977
C	1.901018	-1.585041	0.275611
C	0.684414	-0.943328	0.101269
C	-2.361690	-0.614214	1.267990
C	-3.565652	0.156049	1.098941
C	3.815418	1.992374	0.093997
C	-0.470825	-3.032276	0.380626
C	3.120796	-0.732438	0.340465
C	1.921126	-2.954183	0.501554
C	-3.643335	0.664262	-2.606500
C	0.743295	-3.683395	0.535709
C	-5.215450	1.379496	-0.250944
C	1.800049	2.976877	0.932331
C	0.390334	3.015202	0.447381
C	-0.631741	2.498071	1.117351
H	4.785388	2.373462	-2.411963
H	4.545932	0.737908	-3.020479
H	3.149893	1.719898	-2.550109
H	6.420030	1.347192	-0.855968
H	5.937675	0.233057	0.419746
H	6.023584	-0.314865	-1.258031
H	0.647595	0.126701	-0.056792
H	-4.119281	0.408162	1.989039
H	-1.392082	-3.597074	0.425431
H	-4.063246	1.662104	-2.595978
H	-2.761712	0.704863	-3.233921
H	-4.351824	-0.036274	-3.042318
H	0.766910	-4.752580	0.693257
H	2.260350	3.965377	0.881590
H	1.865190	2.610145	1.958209
H	0.225065	3.494851	-0.512054
H	-1.641286	2.548771	0.729720
H	-0.499202	2.008678	2.075320

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	1.725812
F2	C29	1.326779
F3	C29	1.334965
F4	C29	1.332834
O5	C25	1.321817
O5	C13	1.447533
O6	C23	1.318357
O6	C30	1.441662
O7	C16	1.212235
O8	C21	1.216010
O9	C23	1.203979
O10	C25	1.203710
N11	C14	1.428651
N11	C16	1.381378
N11	C21	1.388775
N12	C15	1.372409
N12	C16	1.380444
N12	C27	1.467027
C13	C17	1.523999
C13	C23	1.532657
C13	C18	1.517550
C14	C24	1.383786
C14	C20	1.381506
C15	C29	1.515562
C15	C22	1.341324
C17	H34	1.090059
C17	H35	1.089161
C17	H33	1.089093
C18	H37	1.086556
C18	H38	1.089757
C18	H36	1.088981
C19	C20	1.386476
C19	C25	1.489630
C19	C26	1.387806
C20	H39	1.082267
C21	C22	1.439238
C22	H40	1.078119
C24	H41	1.081535
C24	C28	1.386396
C26	C28	1.385714
C27	H43	1.082850
C27	H42	1.082647
C27	H44	1.087495
C28	H45	1.080988
C30	H46	1.091597
C30	H47	1.091403
C30	C31	1.491289
C31	C32	1.326997
C31	H48	1.085308
C32	H50	1.083871
C32	H49	1.082594

Solvation input


CPCM Dielectric	-0.05897456Eh
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	-2093.80381207	Eh
Nuclear Repulsion	3645.96979800	Eh
Electronic Energy	-5739.77361007	Eh
One Electron Energy	-10128.33511069	Eh
Two Electron Energy	4388.56150062	Eh
Potential Energy	-4180.62806468	Eh
Kinetic Energy	2086.82425260	Eh
Virial Ratio	2.00334458
Dispersion correction	-0.031511752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.96166	-30.91040	-2.94874
y	14.63845	-13.67132	0.96713
z	-9.82900	7.31624	-2.51276
μ [Debye]			10.14951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80381207	Eh
Final Single Point Energy	-2093.83532383
CPCM Dielectric	-0.05897456	Eh
Nuclear Repulsion	3645.969798	Eh
Dispersion correction	-0.031511752	Eh

Report data

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