butafenacil_CONF112_octanol

Title:	butafenacil_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364968
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_CONF112_octanol
Cl	3.326270	-2.540664	0.346007
F	-6.486628	1.514884	-0.060516
F	-6.640138	0.654783	-2.017129
F	-7.129221	-0.531212	-0.304818
O	3.645357	0.038260	-0.779757
O	4.484029	1.466248	1.306132
O	-2.405778	-0.652195	1.758739
O	-2.102187	-0.918144	-2.747526
O	5.058023	3.167904	-0.023511
O	2.130803	1.627489	-0.396083
N	-2.263252	-0.803807	-0.490143
N	-4.292507	-0.248790	0.562407
C	4.705585	0.988061	-0.993931
C	-0.900501	-1.205905	-0.348070
C	-4.847472	-0.056624	-0.678005
C	-2.954114	-0.568455	0.683740
C	4.563911	1.649019	-2.353749
C	5.989933	0.168037	-0.919134
C	1.445759	-0.638684	-0.314224
C	0.108473	-0.274987	-0.473172
C	-2.783202	-0.680944	-1.772467
C	-4.159085	-0.249391	-1.813433
C	4.741180	2.018401	0.134971
C	-0.603186	-2.527770	-0.066269
C	2.434129	0.462885	-0.488415
C	1.733451	-1.969162	0.006537
C	-5.004832	-0.053310	1.828089
C	0.712781	-2.903487	0.121013
C	-6.289482	0.399807	-0.763108
C	4.492228	2.300305	2.461517
C	3.995351	1.528585	3.633174
C	3.561164	0.275620	3.638687
H	5.441417	2.256690	-2.569006
H	4.501037	0.881652	-3.125572
H	3.685653	2.287276	-2.428705
H	6.854799	0.818591	-1.044887
H	6.088732	-0.351729	0.033391
H	6.008786	-0.571660	-1.720055
H	-0.139693	0.754031	-0.697456
H	-4.598143	-0.097402	-2.786588
H	-1.392525	-3.262550	0.024304
H	-4.603175	-0.739272	2.565407
H	-4.884071	0.964882	2.192982
H	-6.056735	-0.286071	1.728713
H	0.946288	-3.929833	0.368263
H	3.860292	3.178993	2.301288
H	5.506256	2.665248	2.652484
H	4.001763	2.099190	4.556347
H	3.213311	-0.176941	4.558018
H	3.528272	-0.347292	2.753970

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	1.725957
F2	C29	1.332629
F3	C29	1.326854
F4	C29	1.334911
O5	C25	1.316153
O5	C13	1.439471
O6	C23	1.320082
O6	C30	1.425003
O7	C16	1.209673
O8	C21	1.212759
O9	C23	1.202856
O10	C25	1.206994
N11	C14	1.427921
N11	C21	1.389172
N11	C16	1.382274
N12	C27	1.465459
N12	C15	1.372420
N12	C16	1.381377
C13	C18	1.525642
C13	C23	1.528819
C13	C17	1.518566
C14	C24	1.383884
C14	C20	1.378509
C15	C29	1.514914
C15	C22	1.341727
C17	H33	1.088860
C17	H35	1.088268
C17	H34	1.090191
C18	H36	1.089508
C18	H38	1.090404
C18	H37	1.089597
C19	C26	1.398508
C19	C20	1.394946
C19	C25	1.490192
C20	H39	1.082020
C21	C22	1.442557
C22	H40	1.078380
C24	H41	1.082202
C24	C28	1.381306
C26	C28	1.388465
C27	H43	1.088322
C27	H44	1.081921
C27	H42	1.084209
C28	H45	1.081223
C30	H47	1.094488
C30	H46	1.094125
C30	C31	1.488361
C31	H48	1.085302
C31	C32	1.326073
C32	H50	1.082509
C32	H49	1.082120

Solvation input


CPCM Dielectric	-0.04575235Eh
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	-2093.81550501	Eh
Nuclear Repulsion	3518.10063727	Eh
Electronic Energy	-5611.91614228	Eh
One Electron Energy	-9873.65843559	Eh
Two Electron Energy	4261.74229331	Eh
Potential Energy	-4180.63657451	Eh
Kinetic Energy	2086.82106950	Eh
Virial Ratio	2.00335172
Dispersion correction	-0.028294937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.01286	-46.50614	-1.49328
y	7.93419	-9.15664	-1.22245
z	11.01173	-9.98847	1.02327
μ [Debye]			5.55214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81550501	Eh
Final Single Point Energy	-2093.84379995
CPCM Dielectric	-0.04575235	Eh
Nuclear Repulsion	3518.10063727	Eh
Dispersion correction	-0.028294937	Eh

Report data

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