butafenacil_CONF707_octanol

Title:	butafenacil_CONF707_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364820
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_CONF707_octanol
Cl	3.315659	-3.661072	0.359246
F	-5.605736	2.263275	-0.608624
F	-6.159235	0.712609	-1.974537
F	-6.441930	0.415718	0.128616
O	3.021983	0.395020	-0.935023
O	3.142664	2.025056	1.151246
O	-1.644836	-0.011087	1.659416
O	-1.952733	-1.627600	-2.551985
O	5.361878	2.204205	0.945806
O	3.968874	-0.774239	0.716616
N	-1.823627	-0.845765	-0.428418
N	-3.526866	0.496666	0.482863
C	4.066079	1.388986	-0.921578
C	-0.571901	-1.508691	-0.246078
C	-4.233985	0.333884	-0.683258
C	-2.294770	-0.108627	0.643090
C	3.521389	2.544826	-1.753327
C	5.345862	0.843430	-1.529548
C	1.829195	-1.420951	-0.103894
C	0.606160	-0.791798	-0.321252
C	-2.465641	-0.997936	-1.651455
C	-3.760090	-0.366838	-1.723943
C	4.287019	1.893063	0.505928
C	-0.551789	-2.869216	0.007000
C	3.063347	-0.593931	-0.055065
C	1.841155	-2.793674	0.146096
C	-3.992424	1.342290	1.586228
C	0.658398	-3.514973	0.186782
C	-5.620806	0.941562	-0.782942
C	3.168337	2.478440	2.501865
C	1.774280	2.642239	2.997338
C	0.653696	2.478729	2.307287
H	3.377660	2.227604	-2.786823
H	2.570415	2.913726	-1.368790
H	4.233032	3.370311	-1.753603
H	5.813644	0.070742	-0.922831
H	5.131529	0.427442	-2.514510
H	6.067771	1.647722	-1.665867
H	0.570561	0.270142	-0.524563
H	-4.320155	-0.495399	-2.636405
H	-1.474303	-3.431811	0.065183
H	-4.977307	1.039629	1.927571
H	-3.311652	1.226609	2.419265
H	-3.995366	2.389964	1.297567
H	0.677947	-4.580753	0.367302
H	3.704096	3.429868	2.576289
H	3.706382	1.757218	3.125185
H	1.722580	2.933724	4.041491
H	-0.306027	2.636373	2.781311
H	0.634858	2.194192	1.263562

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	1.723941
F2	C29	1.333244
F3	C29	1.327488
F4	C29	1.334801
O5	C13	1.441626
O5	C25	1.324410
O6	C30	1.424917
O6	C23	1.320381
O7	C16	1.210309
O8	C21	1.212644
O9	C23	1.202341
O10	C25	1.203321
N11	C21	1.389661
N11	C16	1.383285
N11	C14	1.428124
N12	C15	1.373446
N12	C27	1.466028
N12	C16	1.382068
C13	C18	1.518257
C13	C17	1.524618
C13	C23	1.529929
C14	C20	1.381092
C14	C24	1.384009
C15	C29	1.517393
C15	C22	1.341124
C17	H35	1.089891
C17	H34	1.090095
C17	H33	1.090597
C18	H38	1.089321
C18	H36	1.088105
C18	H37	1.090475
C19	C25	1.486431
C19	C26	1.395352
C19	C20	1.392441
C20	H39	1.081813
C21	C22	1.441921
C22	H40	1.078326
C24	C28	1.383429
C24	H41	1.082095
C26	C28	1.385944
C27	H44	1.086717
C27	H43	1.082027
C27	H42	1.085409
C28	H45	1.081137
C30	H47	1.094615
C30	H46	1.094437
C30	C31	1.488529
C31	H48	1.085307
C31	C32	1.326128
C32	H49	1.081951
C32	H50	1.081979

Solvation input


CPCM Dielectric	-0.04790554Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81596138	Eh
Nuclear Repulsion	3581.98471173	Eh
Electronic Energy	-5675.80067311	Eh
One Electron Energy	-10000.96833317	Eh
Two Electron Energy	4325.16766006	Eh
Potential Energy	-4180.63232700	Eh
Kinetic Energy	2086.81636562	Eh
Virial Ratio	2.00335420
Dispersion correction	-0.029169972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.30064	-34.39499	-3.09435
y	20.36420	-18.92008	1.44412
z	7.10022	-7.08766	0.01256
μ [Debye]			8.67965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81596138	Eh
Final Single Point Energy	-2093.84513135
CPCM Dielectric	-0.04790554	Eh
Nuclear Repulsion	3581.98471173	Eh
Dispersion correction	-0.029169972	Eh

Report data

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