butafenacil_CONF725_water

Title:	butafenacil_CONF725_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364618
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_CONF725_water
Cl	3.322869	-2.166269	0.070989
F	-7.044651	-0.390905	-1.769660
F	-7.205831	-0.649943	0.350570
F	-6.804231	1.300632	-0.480050
O	3.183088	0.633621	-0.971820
O	4.764731	0.897629	1.123699
O	-2.411009	-0.078327	1.762583
O	-2.429283	-1.639263	-2.484789
O	5.102185	3.070620	0.703270
O	1.959342	1.718386	0.552700
N	-2.430430	-0.864753	-0.352361
N	-4.375230	0.035652	0.615911
C	4.176960	1.677531	-1.027064
C	-1.038858	-1.164164	-0.236872
C	-5.054508	-0.285676	-0.533815
C	-3.038697	-0.286845	0.747340
C	3.629485	2.922341	-1.704945
C	5.324945	1.085075	-1.837078
C	1.246052	-0.415022	-0.177302
C	-0.114720	-0.137877	-0.249357
C	-3.053360	-1.160235	-1.558030
C	-4.460301	-0.860053	-1.589353
C	4.707038	1.980045	0.374373
C	-0.624664	-2.480290	-0.123824
C	2.164203	0.755847	-0.145880
C	1.657584	-1.742913	-0.078913
C	-5.000116	0.747723	1.736675
C	0.725659	-2.768526	-0.042717
C	-6.540927	0.000010	-0.605158
C	5.314318	0.996120	2.453111
C	6.798890	0.850436	2.422562
C	7.434354	-0.151682	3.015798
H	2.890419	3.449506	-1.106210
H	4.441739	3.613464	-1.923445
H	3.172940	2.646496	-2.655107
H	5.699867	0.160777	-1.398680
H	4.994623	0.879826	-2.855464
H	6.146501	1.798302	-1.889815
H	-0.448024	0.888613	-0.332671
H	-4.998782	-1.114862	-2.487725
H	-1.347350	-3.284601	-0.091319
H	-4.251499	0.919105	2.498224
H	-5.372023	1.716230	1.417834
H	-5.797111	0.160722	2.182508
H	1.052044	-3.794067	0.057344
H	4.852978	0.182744	3.010471
H	5.011819	1.939227	2.911250
H	7.359537	1.619026	1.900193
H	8.513884	-0.225356	2.999800
H	6.899833	-0.931512	3.545628

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	1.724783
F2	C29	1.327636
F3	C29	1.333399
F4	C29	1.332891
O5	C25	1.317286
O5	C13	1.442422
O6	C30	1.441902
O6	C23	1.317741
O7	C16	1.211689
O8	C21	1.215657
O9	C23	1.205682
O10	C25	1.206840
N11	C14	1.428096
N11	C21	1.388881
N11	C16	1.383224
N12	C16	1.381158
N12	C15	1.373514
N12	C27	1.467528
C13	C18	1.524794
C13	C23	1.528569
C13	C17	1.519475
C14	C24	1.384386
C14	C20	1.381105
C15	C29	1.515305
C15	C22	1.340579
C17	H34	1.088646
C17	H33	1.087476
C17	H35	1.089647
C18	H38	1.089233
C18	H37	1.090115
C18	H36	1.089535
C19	C26	1.393676
C19	C20	1.390576
C19	C25	1.488262
C20	H39	1.082458
C21	C22	1.438949
C22	H40	1.077943
C24	C28	1.383123
C24	H41	1.081780
C26	C28	1.386245
C27	H42	1.081553
C27	H43	1.085348
C27	H44	1.085605
C28	H45	1.080867
C30	C31	1.492016
C30	H46	1.088607
C30	H47	1.091260
C31	C32	1.326644
C31	H48	1.085323
C32	H50	1.083775
C32	H49	1.082159

Solvation input


CPCM Dielectric	-0.05647994Eh
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	-2093.80438021	Eh
Nuclear Repulsion	3479.17849839	Eh
Electronic Energy	-5572.98287859	Eh
One Electron Energy	-9795.93489649	Eh
Two Electron Energy	4222.95201790	Eh
Potential Energy	-4180.63002402	Eh
Kinetic Energy	2086.82564381	Eh
Virial Ratio	2.00334419
Dispersion correction	-0.027479770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.70395	-53.18383	-1.47988
y	12.81631	-13.79624	-0.97993
z	7.18222	-7.08880	0.09342
μ [Debye]			4.51771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80438021	Eh
Final Single Point Energy	-2093.83185998
CPCM Dielectric	-0.05647994	Eh
Nuclear Repulsion	3479.17849839	Eh
Dispersion correction	-0.027479770	Eh

Report data

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