butafenacil_CONF529_water

Title:	butafenacil_CONF529_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364673
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_CONF529_water
Cl	3.217867	-2.371150	-1.846472
F	-6.858199	0.855658	-0.447440
F	-6.968126	-0.788831	0.917875
F	-6.289902	1.146449	1.595126
O	2.302147	0.932437	0.679458
O	4.665872	1.551685	-0.355041
O	-2.182058	-2.019110	1.501284
O	-2.409357	0.391425	-2.321995
O	5.632273	1.458357	1.662512
O	3.537861	-0.928953	0.724347
N	-2.288908	-0.791034	-0.390098
N	-4.092812	-0.847944	1.118159
C	3.232669	1.646572	1.517864
C	-0.952692	-1.186848	-0.705616
C	-4.818833	-0.091497	0.231344
C	-2.819276	-1.271116	0.792149
C	3.138109	1.173498	2.957865
C	2.825903	3.111113	1.403634
C	1.418537	-0.950472	-0.365010
C	0.110196	-0.578319	-0.066438
C	-2.956139	0.015999	-1.303058
C	-4.310062	0.338836	-0.932924
C	4.651407	1.508668	0.963376
C	-0.733352	-2.159208	-1.666003
C	2.539704	-0.339357	0.395618
C	1.631464	-1.918895	-1.347301
C	-4.618015	-1.336388	2.397849
C	0.561712	-2.514316	-1.996919
C	-6.247073	0.280392	0.580682
C	5.934783	1.478933	-1.037222
C	6.605425	2.811815	-1.069566
C	6.786964	3.497134	-2.190721
H	3.717499	1.830518	3.604132
H	2.100431	1.224154	3.286416
H	3.497638	0.156891	3.102349
H	3.512509	3.731385	1.978261
H	2.832377	3.457874	0.370901
H	1.825271	3.252537	1.812451
H	-0.081446	0.177214	0.683626
H	-4.880919	0.936408	-1.625306
H	-1.565927	-2.637578	-2.164163
H	-3.787896	-1.506068	3.073017
H	-5.253059	-0.594530	2.867127
H	-5.161471	-2.270271	2.270749
H	0.738208	-3.255867	-2.763225
H	5.691395	1.140476	-2.042727
H	6.563492	0.722105	-0.564893
H	6.961635	3.210547	-0.125701
H	7.293083	4.453737	-2.192361
H	6.445767	3.125029	-3.149727

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	1.723479
F2	C29	1.327193
F3	C29	1.332987
F4	C29	1.334536
O5	C25	1.324560
O5	C13	1.441799
O6	C30	1.442497
O6	C23	1.319198
O7	C16	1.211781
O8	C21	1.215791
O9	C23	1.205579
O10	C25	1.204991
N11	C21	1.389243
N11	C16	1.381838
N11	C14	1.428878
N12	C16	1.381033
N12	C27	1.466977
N12	C15	1.373230
C13	C18	1.524266
C13	C17	1.518665
C13	C23	1.529474
C14	C24	1.384174
C14	C20	1.381516
C15	C29	1.516644
C15	C22	1.341475
C17	H35	1.087946
C17	H34	1.089627
C17	H33	1.088590
C18	H37	1.089414
C18	H38	1.090136
C18	H36	1.089202
C19	C26	1.395735
C19	C20	1.392623
C19	C25	1.486281
C20	H39	1.081736
C21	C22	1.440254
C22	H40	1.078129
C24	C28	1.383039
C24	H41	1.081750
C26	C28	1.385965
C27	H44	1.087951
C27	H42	1.083393
C27	H43	1.083446
C28	H45	1.080867
C30	H46	1.088500
C30	H47	1.091402
C30	C31	1.492441
C31	C32	1.326502
C31	H48	1.084783
C32	H49	1.082242
C32	H50	1.083776

Solvation input


CPCM Dielectric	-0.05827238Eh
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	-2093.80640899	Eh
Nuclear Repulsion	3479.13118889	Eh
Electronic Energy	-5572.93759789	Eh
One Electron Energy	-9795.55101492	Eh
Two Electron Energy	4222.61341703	Eh
Potential Energy	-4180.60622386	Eh
Kinetic Energy	2086.79981487	Eh
Virial Ratio	2.00335758
Dispersion correction	-0.026811780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.97060	-46.08662	-3.11602
y	18.22543	-17.34356	0.88188
z	8.35020	-8.05485	0.29535
μ [Debye]			8.26554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80640899	Eh
Final Single Point Energy	-2093.83322077
CPCM Dielectric	-0.05827238	Eh
Nuclear Repulsion	3479.13118889	Eh
Dispersion correction	-0.026811780	Eh

Report data

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