butafenacil_CONF219_octanol

Title:	butafenacil_CONF219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364930
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_CONF219_octanol
Cl	3.270503	-2.334329	0.677562
F	-7.275821	-0.910187	-0.391596
F	-6.737574	1.163456	-0.129932
F	-6.752743	0.288402	-2.086292
O	3.417837	0.142151	-0.786823
O	4.513750	1.379785	1.303499
O	-2.634135	-0.743744	1.891305
O	-2.137980	-1.136179	-2.591036
O	4.933053	3.196054	0.064062
O	1.963633	1.685038	-0.087967
N	-2.388252	-0.947180	-0.345868
N	-4.486963	-0.476881	0.608072
C	4.450914	1.112170	-1.044887
C	-1.010926	-1.268762	-0.142925
C	-4.999155	-0.339614	-0.657605
C	-3.139106	-0.718965	0.792410
C	4.142334	1.897546	-2.307652
C	5.726639	0.293427	-1.214179
C	1.302125	-0.589578	-0.101326
C	-0.046197	-0.293624	-0.294034
C	-2.865206	-0.897444	-1.650499
C	-4.257091	-0.532117	-1.758776
C	4.634867	2.035798	0.160186
C	-0.653385	-2.557636	0.213731
C	2.255202	0.535666	-0.309069
C	1.650753	-1.884112	0.289617
C	-5.265306	-0.309004	1.837877
C	0.675546	-2.859547	0.443157
C	-6.454878	0.054161	-0.814865
C	4.649214	2.114592	2.518326
C	6.064554	2.307177	2.946272
C	7.147194	1.807792	2.367494
H	3.959736	1.205266	-3.129705
H	3.275910	2.547942	-2.204837
H	4.996061	2.514363	-2.583683
H	5.933228	-0.326049	-0.341844
H	5.640460	-0.356740	-2.085321
H	6.576425	0.955799	-1.375163
H	-0.337719	0.710468	-0.573816
H	-4.661680	-0.426721	-2.752810
H	-1.407471	-3.325425	0.327521
H	-6.298047	-0.597666	1.692058
H	-4.864087	-0.968242	2.599590
H	-5.215494	0.716562	2.198459
H	0.954570	-3.857895	0.750377
H	4.112808	1.529924	3.268340
H	4.138128	3.078139	2.445854
H	6.163629	2.912850	3.841955
H	8.128618	2.007622	2.777094
H	7.116978	1.189082	1.479046

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	1.725337
F2	C29	1.335317
F3	C29	1.334011
F4	C29	1.326695
O5	C13	1.440410
O5	C25	1.317127
O6	C23	1.323702
O6	C30	1.426218
O7	C16	1.209620
O8	C21	1.212626
O9	C23	1.201811
O10	C25	1.206215
N11	C21	1.389972
N11	C14	1.428855
N11	C16	1.382585
N12	C27	1.465067
N12	C15	1.372269
N12	C16	1.381776
C13	C18	1.525278
C13	C23	1.529421
C13	C17	1.518754
C14	C24	1.384281
C14	C20	1.380011
C15	C29	1.516219
C15	C22	1.341750
C17	H34	1.088245
C17	H35	1.088809
C17	H33	1.090121
C18	H36	1.089678
C18	H37	1.090428
C18	H38	1.089398
C19	C26	1.396494
C19	C20	1.393807
C19	C25	1.489190
C20	H39	1.082342
C21	C22	1.443098
C22	H40	1.078380
C24	H41	1.082171
C24	C28	1.381971
C26	C28	1.387832
C27	H42	1.082194
C27	H44	1.088249
C27	H43	1.084333
C28	H45	1.081174
C30	C31	1.491112
C30	H47	1.093107
C30	H46	1.091828
C31	C32	1.325322
C31	H48	1.085773
C32	H49	1.082080
C32	H50	1.083077

Solvation input


CPCM Dielectric	-0.04739207Eh
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	-2093.81569356	Eh
Nuclear Repulsion	3483.49491314	Eh
Electronic Energy	-5577.31060671	Eh
One Electron Energy	-9804.43722537	Eh
Two Electron Energy	4227.12661866	Eh
Potential Energy	-4180.62296863	Eh
Kinetic Energy	2086.80727507	Eh
Virial Ratio	2.00335844
Dispersion correction	-0.027921484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.00669	-52.63001	-1.62333
y	11.92521	-13.30294	-1.37773
z	7.54115	-6.71412	0.82702
μ [Debye]			5.80582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81569356	Eh
Final Single Point Energy	-2093.84361505
CPCM Dielectric	-0.04739207	Eh
Nuclear Repulsion	3483.49491314	Eh
Dispersion correction	-0.027921484	Eh

Report data

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