butafenacil_CONF557_water

Title:	butafenacil_CONF557_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364664
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_CONF557_water
Cl	3.495541	-3.277827	-1.580398
F	-6.298831	0.126476	0.975794
F	-5.283211	1.974022	1.440171
F	-5.973305	1.592933	-0.548426
O	3.087211	-0.306651	1.193492
O	2.670515	2.145540	0.435301
O	-1.589731	-1.526976	1.726362
O	-1.901817	-0.121094	-2.562335
O	4.853803	2.650470	0.584267
O	3.966948	-0.248024	-0.867042
N	-1.753394	-0.820402	-0.409573
N	-3.402800	-0.264776	1.171684
C	4.001401	0.688442	1.706426
C	-0.489763	-1.429007	-0.680727
C	-4.095733	0.376422	0.173737
C	-2.214995	-0.909882	0.891206
C	5.419333	0.155689	1.804642
C	3.466174	1.037800	3.090012
C	1.904040	-1.367299	-0.502394
C	0.660484	-0.816814	-0.219960
C	-2.392690	-0.159914	-1.450314
C	-3.648642	0.444333	-1.089047
C	3.914277	1.936198	0.822740
C	-0.418871	-2.606459	-1.404543
C	3.112641	-0.603215	-0.095547
C	1.971465	-2.544452	-1.240709
C	-3.858144	-0.294254	2.566271
C	0.816415	-3.169867	-1.680448
C	-5.424393	1.023138	0.516972
C	2.341045	3.163301	-0.531609
C	1.644499	2.490447	-1.665913
C	0.360252	2.670729	-1.945325
H	5.414626	-0.782645	2.359236
H	5.886384	-0.015898	0.837883
H	6.038211	0.858572	2.360528
H	2.428235	1.366972	3.057209
H	3.536068	0.169701	3.745559
H	4.065799	1.835410	3.526711
H	0.589970	0.107210	0.338698
H	-4.197618	0.946552	-1.869356
H	-1.319066	-3.093989	-1.753618
H	-3.150401	-0.868906	3.148029
H	-3.892692	0.707554	2.982843
H	-4.825294	-0.778790	2.653118
H	0.875026	-4.094171	-2.237742
H	3.242278	3.677757	-0.865813
H	1.694030	3.884764	-0.032641
H	2.247207	1.822449	-2.273217
H	-0.108397	2.172462	-2.783255
H	-0.265392	3.330495	-1.355632

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	1.725119
F2	C29	1.333852
F3	C29	1.332820
F4	C29	1.327043
O5	C13	1.445356
O5	C25	1.322958
O6	C23	1.319423
O6	C30	1.441979
O7	C16	1.212124
O8	C21	1.216164
O9	C23	1.204061
O10	C25	1.204660
N11	C16	1.383152
N11	C14	1.428526
N11	C21	1.388555
N12	C16	1.380475
N12	C27	1.467338
N12	C15	1.373750
C13	C17	1.517894
C13	C23	1.531465
C13	C18	1.524083
C14	C20	1.382083
C14	C24	1.383954
C15	C29	1.517033
C15	C22	1.341315
C17	H35	1.089066
C17	H34	1.087291
C17	H33	1.089985
C18	H36	1.089379
C18	H38	1.089237
C18	H37	1.090056
C19	C25	1.486629
C19	C26	1.391167
C19	C20	1.388969
C20	H39	1.082077
C21	C22	1.439807
C22	H40	1.078184
C24	C28	1.385454
C24	H41	1.081614
C26	C28	1.385155
C27	H44	1.085217
C27	H42	1.081465
C27	H43	1.085516
C28	H45	1.080902
C30	H46	1.090219
C30	H47	1.090003
C30	C31	1.491494
C31	H48	1.085494
C31	C32	1.326598
C32	H50	1.083725
C32	H49	1.081679

Solvation input


CPCM Dielectric	-0.05605965Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80361163	Eh
Nuclear Repulsion	3621.42670050	Eh
Electronic Energy	-5715.23031212	Eh
One Electron Energy	-10079.81433417	Eh
Two Electron Energy	4364.58402205	Eh
Potential Energy	-4180.62161282	Eh
Kinetic Energy	2086.81800120	Eh
Virial Ratio	2.00334749
Dispersion correction	-0.030320788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.87004	-32.27927	-3.40923
y	11.76033	-11.49620	0.26413
z	11.53654	-9.44165	2.09489
μ [Debye]			10.19293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80361163	Eh
Final Single Point Energy	-2093.83393241
CPCM Dielectric	-0.05605965	Eh
Nuclear Repulsion	3621.4267005	Eh
Dispersion correction	-0.030320788	Eh

Report data

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