butafenacil_CONF478_water

Title:	butafenacil_CONF478_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364682
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_CONF478_water
Cl	3.417283	-3.934398	0.131986
F	-5.005424	2.537464	-0.330957
F	-5.729895	1.254350	-1.884188
F	-6.162486	0.778679	0.158050
O	3.228410	0.123795	-0.970825
O	2.572257	1.599070	1.039510
O	-1.349425	-0.214214	1.667296
O	-1.941863	-1.692010	-2.570436
O	4.628592	2.467501	1.267581
O	4.005446	-1.002265	0.804835
N	-1.672127	-0.982943	-0.433691
N	-3.240559	0.439470	0.591342
C	4.072657	1.270796	-0.747889
C	-0.441631	-1.699887	-0.332235
C	-3.952424	0.444549	-0.582663
C	-2.045501	-0.244161	0.674944
C	3.588207	2.311618	-1.752831
C	5.540906	0.956282	-0.974934
C	1.959214	-1.666678	-0.206408
C	0.749805	-1.002061	-0.376408
C	-2.362693	-1.035769	-1.637221
C	-3.569876	-0.251772	-1.663811
C	3.811607	1.829362	0.653674
C	-0.446739	-3.074719	-0.178068
C	3.189266	-0.844243	-0.066513
C	1.947605	-3.050221	-0.042411
C	-3.607072	1.217498	1.781461
C	0.754153	-3.753661	-0.052630
C	-5.224198	1.263917	-0.657895
C	2.082438	2.089168	2.304518
C	1.192297	3.260725	2.065175
C	-0.101849	3.254312	2.358121
H	4.143721	3.239213	-1.623136
H	3.763119	1.955698	-2.768276
H	2.526329	2.527839	-1.636901
H	5.964413	0.300988	-0.217972
H	5.661498	0.484573	-1.949986
H	6.118765	1.878886	-0.987101
H	0.731406	0.071543	-0.505994
H	-4.136340	-0.247152	-2.581115
H	-1.378113	-3.624157	-0.149471
H	-3.242853	0.702063	2.662560
H	-3.168077	2.213143	1.747187
H	-4.681585	1.289733	1.889551
H	0.755106	-4.829288	0.053565
H	2.915594	2.342055	2.960715
H	1.531549	1.260290	2.747868
H	1.655220	4.146627	1.641609
H	-0.721878	4.126392	2.196361
H	-0.584622	2.384669	2.788170

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	1.723989
F2	C29	1.332919
F3	C29	1.326505
F4	C29	1.334768
O5	C25	1.325296
O5	C13	1.441549
O6	C23	1.318291
O6	C30	1.442347
O7	C16	1.212510
O8	C21	1.215994
O9	C23	1.204810
O10	C25	1.204312
N11	C21	1.388581
N11	C16	1.383575
N11	C14	1.427733
N12	C27	1.468347
N12	C15	1.372977
N12	C16	1.379313
C13	C18	1.518626
C13	C23	1.531183
C13	C17	1.525749
C14	C20	1.381460
C14	C24	1.383458
C15	C29	1.514739
C15	C22	1.341673
C17	H34	1.090138
C17	H35	1.089851
C17	H33	1.088967
C18	H37	1.089852
C18	H36	1.087088
C18	H38	1.088700
C19	C25	1.486270
C19	C26	1.393277
C19	C20	1.390427
C20	H39	1.081553
C21	C22	1.439670
C22	H40	1.078123
C24	C28	1.385221
C24	H41	1.081738
C26	C28	1.385374
C27	H44	1.082349
C27	H42	1.083819
C27	H43	1.088669
C28	H45	1.080857
C30	H46	1.090273
C30	C31	1.490698
C30	H47	1.089530
C31	H48	1.085600
C31	C32	1.326903
C32	H49	1.082186
C32	H50	1.083647

Solvation input


CPCM Dielectric	-0.05618693Eh
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	-2093.80370111	Eh
Nuclear Repulsion	3614.23904486	Eh
Electronic Energy	-5708.04274597	Eh
One Electron Energy	-10065.16960718	Eh
Two Electron Energy	4357.12686121	Eh
Potential Energy	-4180.61379885	Eh
Kinetic Energy	2086.81009774	Eh
Virial Ratio	2.00335134
Dispersion correction	-0.029681835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.59634	-30.99211	-3.39577
y	20.14488	-18.69447	1.45041
z	7.60839	-7.67255	-0.06416
μ [Debye]			9.38715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80370111	Eh
Final Single Point Energy	-2093.83338294
CPCM Dielectric	-0.05618693	Eh
Nuclear Repulsion	3614.23904486	Eh
Dispersion correction	-0.029681835	Eh

Report data

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