butafenacil_CONF709_octanol

Title:	butafenacil_CONF709_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364819
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_CONF709_octanol
Cl	3.391893	-3.573923	0.474634
F	-5.368239	2.443580	-0.697150
F	-5.926726	0.968231	-2.143187
F	-6.378317	0.638445	-0.074814
O	3.151732	0.300219	-1.016930
O	2.927632	2.141055	0.803018
O	-1.865128	-0.368988	1.821284
O	-1.676266	-1.318226	-2.595821
O	5.129904	2.531011	0.826207
O	3.933828	-0.588976	0.883714
N	-1.764049	-0.814225	-0.388325
N	-3.552083	0.417478	0.514901
C	4.152959	1.339746	-1.037287
C	-0.515856	-1.475437	-0.177501
C	-4.123468	0.440565	-0.733599
C	-2.366397	-0.260547	0.725146
C	3.688198	2.316000	-2.111025
C	5.522761	0.778579	-1.376011
C	1.879853	-1.371193	-0.022738
C	0.656374	-0.747288	-0.242951
C	-2.274638	-0.794723	-1.680117
C	-3.543087	-0.121259	-1.804317
C	4.149572	2.060228	0.313019
C	-0.487904	-2.835771	0.074962
C	3.109681	-0.535380	0.008871
C	1.901193	-2.738554	0.240828
C	-4.171186	1.004239	1.706984
C	0.725126	-3.471378	0.274896
C	-5.462294	1.129282	-0.909981
C	2.757001	2.535523	2.179004
C	1.399152	2.064346	2.580242
C	1.206970	0.968624	3.302614
H	4.370099	3.164286	-2.161801
H	3.688593	1.827851	-3.086154
H	2.685056	2.694134	-1.914104
H	5.462476	0.209268	-2.303851
H	6.228982	1.591789	-1.537291
H	5.925685	0.132199	-0.599362
H	0.616016	0.315464	-0.443490
H	-3.994043	-0.096086	-2.783395
H	-1.407094	-3.405325	0.114258
H	-4.660980	1.941785	1.473896
H	-4.878913	0.314362	2.162467
H	-3.394489	1.228845	2.428358
H	0.752318	-4.536060	0.460935
H	2.853682	3.620145	2.258475
H	3.529479	2.071902	2.795312
H	0.550027	2.641410	2.228611
H	0.213302	0.632672	3.567958
H	2.035840	0.367974	3.659866

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	1.724730
F2	C29	1.334737
F3	C29	1.327566
F4	C29	1.333238
O5	C25	1.323730
O5	C13	1.443429
O6	C30	1.441547
O6	C23	1.319003
O7	C16	1.210185
O8	C21	1.212691
O9	C23	1.202518
O10	C25	1.203096
N11	C14	1.428157
N11	C21	1.389175
N11	C16	1.381738
N12	C27	1.465824
N12	C15	1.373232
N12	C16	1.381945
C13	C18	1.518552
C13	C23	1.530501
C13	C17	1.523807
C14	C24	1.383845
C14	C20	1.381524
C15	C29	1.515882
C15	C22	1.341240
C17	H34	1.090489
C17	H35	1.089980
C17	H33	1.089567
C18	H37	1.089068
C18	H36	1.090246
C18	H38	1.087814
C19	C25	1.487299
C19	C26	1.392695
C19	C20	1.390918
C20	H39	1.082260
C21	C22	1.441507
C22	H40	1.078234
C24	H41	1.082056
C24	C28	1.383984
C26	C28	1.386119
C27	H43	1.088243
C27	H44	1.083553
C27	H42	1.083153
C28	H45	1.081156
C30	H46	1.091819
C30	C31	1.492231
C30	H47	1.091560
C31	C32	1.326409
C31	H48	1.085201
C32	H50	1.084175
C32	H49	1.081965

Solvation input


CPCM Dielectric	-0.04649224Eh
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	-2093.81482070	Eh
Nuclear Repulsion	3603.07821457	Eh
Electronic Energy	-5696.89303527	Eh
One Electron Energy	-10043.26856615	Eh
Two Electron Energy	4346.37553088	Eh
Potential Energy	-4180.64742261	Eh
Kinetic Energy	2086.83260192	Eh
Virial Ratio	2.00334585
Dispersion correction	-0.029845656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.86407	-34.06075	-3.19668
y	14.72391	-13.70771	1.01620
z	8.08977	-8.23228	-0.14251
μ [Debye]			8.53368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8148207	Eh
Final Single Point Energy	-2093.84466635
CPCM Dielectric	-0.04649224	Eh
Nuclear Repulsion	3603.07821457	Eh
Dispersion correction	-0.029845656	Eh

Report data

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