butafenacil_CONF497_octanol

Title:	butafenacil_CONF497_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364870
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_CONF497_octanol
Cl	3.361382	-3.475612	0.629762
F	-6.425437	0.042239	-1.839139
F	-6.481650	0.613502	0.222922
F	-5.656340	1.953885	-1.252680
O	2.730893	0.434729	-1.136071
O	2.845644	2.137997	0.862260
O	-1.621350	0.337799	1.456397
O	-2.264127	-2.423628	-2.072560
O	4.974533	2.665569	0.414199
O	3.917517	-0.584893	0.458294
N	-1.945403	-1.039725	-0.302418
N	-3.569599	0.552557	0.301334
C	3.680229	1.510487	-1.256840
C	-0.656932	-1.609601	-0.070215
C	-4.377895	0.056803	-0.691867
C	-2.337712	-0.023252	0.551141
C	2.983645	2.551986	-2.127015
C	4.969795	1.041327	-1.908856
C	1.742804	-1.390720	-0.082950
C	0.476867	-0.865181	-0.330548
C	-2.698725	-1.547112	-1.356212
C	-4.002192	-0.947901	-1.496011
C	3.933600	2.145029	0.112368
C	-0.551632	-2.901713	0.413646
C	2.925709	-0.500552	-0.217861
C	1.840107	-2.704861	0.380609
C	-3.940068	1.702666	1.131221
C	0.699504	-3.455645	0.617323
C	-5.747783	0.674138	-0.888271
C	2.915603	2.723948	2.173050
C	3.715365	1.895263	3.122654
C	4.637349	2.401821	3.929469
H	3.620302	3.428773	-2.239989
H	2.795501	2.144780	-3.121017
H	2.033634	2.871772	-1.698354
H	5.590318	1.897914	-2.167414
H	5.555480	0.380682	-1.273872
H	4.738222	0.515556	-2.835421
H	0.374600	0.143888	-0.705496
H	-4.641380	-1.336996	-2.272409
H	-1.437747	-3.482879	0.632118
H	-4.815108	1.488627	1.737661
H	-3.120220	1.921672	1.802500
H	-4.108029	2.583289	0.518139
H	0.784743	-4.473454	0.971571
H	1.873984	2.766225	2.493226
H	3.292631	3.747055	2.114297
H	3.470087	0.838618	3.167364
H	5.159061	1.782879	4.648025
H	4.903903	3.452228	3.907407

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	1.723488
F2	C29	1.327653
F3	C29	1.333037
F4	C29	1.333757
O5	C25	1.325071
O5	C13	1.439819
O6	C30	1.437499
O6	C23	1.321376
O7	C16	1.209554
O8	C21	1.212563
O9	C23	1.202333
O10	C25	1.203321
N11	C16	1.384083
N11	C21	1.391193
N11	C14	1.427878
N12	C16	1.382572
N12	C27	1.465848
N12	C15	1.373158
C13	C18	1.519282
C13	C17	1.525501
C13	C23	1.530219
C14	C24	1.383750
C14	C20	1.381099
C15	C29	1.515345
C15	C22	1.340608
C17	H33	1.089427
C17	H35	1.090199
C17	H34	1.090530
C18	H36	1.088872
C18	H37	1.087512
C18	H38	1.090222
C19	C26	1.396897
C19	C20	1.392872
C19	C25	1.486561
C20	H39	1.081325
C21	C22	1.441396
C22	H40	1.078309
C24	C28	1.383353
C24	H41	1.081981
C26	C28	1.385888
C27	H43	1.082003
C27	H44	1.086083
C27	H42	1.085945
C28	H45	1.081061
C30	H47	1.091948
C30	H46	1.090537
C30	C31	1.492677
C31	H48	1.085661
C31	C32	1.325747
C32	H50	1.083925
C32	H49	1.082403

Solvation input


CPCM Dielectric	-0.04705445Eh
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	-2093.81414741	Eh
Nuclear Repulsion	3546.29563948	Eh
Electronic Energy	-5640.10978688	Eh
One Electron Energy	-9929.85605683	Eh
Two Electron Energy	4289.74626995	Eh
Potential Energy	-4180.64953880	Eh
Kinetic Energy	2086.83539140	Eh
Virial Ratio	2.00334418
Dispersion correction	-0.027619835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.07034	-40.29666	-3.22632
y	21.93141	-20.49212	1.43929
z	7.21215	-7.23377	-0.02162
μ [Debye]			8.97983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81414741	Eh
Final Single Point Energy	-2093.84176724
CPCM Dielectric	-0.04705445	Eh
Nuclear Repulsion	3546.29563948	Eh
Dispersion correction	-0.027619835	Eh

Report data

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