butafenacil_CONF613_water

Title:	butafenacil_CONF613_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364650
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_CONF613_water
Cl	3.269003	-3.087871	-0.479156
F	-6.508352	1.190270	-1.235071
F	-7.132158	-0.539133	-0.139419
F	-6.352943	1.183227	0.902413
O	3.498570	-0.172623	-0.204204
O	4.771453	2.740195	1.288054
O	-2.693294	-2.347283	1.408658
O	-1.866030	0.197989	-2.236391
O	3.264947	2.553736	-0.355787
O	2.242486	0.455212	1.535906
N	-2.281158	-1.049838	-0.391267
N	-4.381144	-1.015257	0.664036
C	4.615680	0.640573	0.203680
C	-0.938314	-1.534893	-0.411817
C	-4.807714	-0.123084	-0.288536
C	-3.099981	-1.527213	0.614173
C	5.569261	0.615898	-0.985586
C	5.287074	0.054916	1.435378
C	1.397542	-1.166845	0.031612
C	0.074941	-0.737445	0.081523
C	-2.655584	-0.150095	-1.379779
C	-4.016193	0.308412	-1.281897
C	4.114059	2.078191	0.354282
C	-0.657414	-2.784656	-0.936117
C	2.420725	-0.221854	0.552973
C	1.671897	-2.434707	-0.479481
C	-5.249104	-1.548980	1.720350
C	0.648255	-3.241380	-0.952996
C	-6.216243	0.427252	-0.189135
C	4.474322	4.126687	1.469729
C	5.159280	5.015393	0.487645
C	6.047487	4.657036	-0.429107
H	5.089266	0.974843	-1.895567
H	6.434765	1.245122	-0.782468
H	5.925481	-0.400298	-1.154654
H	4.683168	0.127280	2.337067
H	5.508655	-0.996357	1.251327
H	6.234537	0.557735	1.621193
H	-0.157436	0.237428	0.490292
H	-4.354294	1.014269	-2.023423
H	-1.450376	-3.410647	-1.322927
H	-5.878962	-0.773674	2.139006
H	-5.857657	-2.369373	1.347308
H	-4.629152	-1.916584	2.528054
H	0.867576	-4.227924	-1.336319
H	4.813855	4.360223	2.479816
H	3.395167	4.294208	1.451871
H	4.882441	6.059880	0.589691
H	6.491534	5.398656	-1.079611
H	6.375742	3.635072	-0.574765

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	1.725506
F2	C29	1.327217
F3	C29	1.332393
F4	C29	1.334789
O5	C25	1.318139
O5	C13	1.440691
O6	C30	1.429564
O6	C23	1.319980
O7	C16	1.212071
O8	C21	1.215871
O9	C23	1.204713
O10	C25	1.206791
N11	C14	1.427911
N11	C16	1.381762
N11	C21	1.388124
N12	C15	1.373072
N12	C16	1.380567
N12	C27	1.467656
C13	C17	1.524559
C13	C18	1.520146
C13	C23	1.530049
C14	C24	1.384089
C14	C20	1.380577
C15	C29	1.515488
C15	C22	1.341440
C17	H34	1.089163
C17	H33	1.089634
C17	H35	1.090014
C18	H38	1.088596
C18	H37	1.090022
C18	H36	1.087650
C19	C26	1.394260
C19	C20	1.391456
C19	C25	1.487188
C20	H39	1.082344
C21	C22	1.439120
C22	H40	1.078150
C24	C28	1.383349
C24	H41	1.081793
C26	C28	1.386644
C27	H44	1.082524
C27	H43	1.087447
C27	H42	1.083094
C28	H45	1.080883
C30	C31	1.491125
C30	H47	1.092226
C30	H46	1.090916
C31	H48	1.085360
C31	C32	1.325808
C32	H49	1.081819
C32	H50	1.083226

Solvation input


CPCM Dielectric	-0.06079905Eh
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	-2093.80604177	Eh
Nuclear Repulsion	3465.48915626	Eh
Electronic Energy	-5559.29519803	Eh
One Electron Energy	-9769.26773489	Eh
Two Electron Energy	4209.97253687	Eh
Potential Energy	-4180.61970890	Eh
Kinetic Energy	2086.81366713	Eh
Virial Ratio	2.00335074
Dispersion correction	-0.027559049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.37024	-51.06090	-0.69066
y	15.58486	-15.96169	-0.37683
z	6.73031	-5.94342	0.78689
μ [Debye]			2.82838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80604177	Eh
Final Single Point Energy	-2093.83360082
CPCM Dielectric	-0.06079905	Eh
Nuclear Repulsion	3465.48915626	Eh
Dispersion correction	-0.027559049	Eh

Report data

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