butafenacil_CONF45_water

Title:	butafenacil_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364688
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_CONF45_water
Cl	3.283358	-3.049578	1.935379
F	-5.692426	2.214072	-0.567157
F	-5.809059	0.836272	-2.199677
F	-6.549092	0.275426	-0.250172
O	2.987627	-0.184146	-1.255420
O	2.763121	2.153420	-0.143971
O	-2.246162	-2.459772	-1.029202
O	-1.330271	1.294547	1.331265
O	4.961646	2.541373	-0.344992
O	4.051786	-0.446306	0.692914
N	-1.809739	-0.608027	0.187569
N	-3.875769	-0.880664	-0.905172
C	3.914229	0.830726	-1.704635
C	-0.568605	-1.190505	0.588029
C	-4.215076	0.390027	-0.513014
C	-2.624107	-1.385405	-0.615565
C	3.289898	1.411525	-2.967325
C	5.286530	0.256085	-2.005353
C	1.834158	-1.265161	0.463806
C	0.615866	-0.734199	0.044292
C	-2.109919	0.671974	0.635798
C	-3.394776	1.163771	0.213311
C	3.965877	1.931111	-0.639576
C	-0.564288	-2.195560	1.540019
C	3.085446	-0.619293	-0.005994
C	1.827879	-2.289007	1.412174
C	-4.734523	-1.740680	-1.727341
C	0.634894	-2.758796	1.937251
C	-5.579209	0.931931	-0.890941
C	2.601490	3.024460	0.995781
C	3.001897	2.316176	2.250537
C	2.130047	1.661982	3.007242
H	3.261172	0.654463	-3.751109
H	2.277238	1.774177	-2.795520
H	3.895472	2.242276	-3.327984
H	5.183824	-0.581131	-2.695360
H	5.900471	1.009000	-2.497501
H	5.816937	-0.086996	-1.120965
H	0.593296	0.056085	-0.693607
H	-3.667720	2.159638	0.522919
H	-1.491292	-2.547697	1.972609
H	-4.602984	-1.530347	-2.786456
H	-4.470789	-2.774829	-1.541662
H	-5.775778	-1.631451	-1.450156
H	0.638627	-3.558007	2.665019
H	1.538809	3.258878	1.003444
H	3.160442	3.948315	0.845930
H	4.053478	2.324735	2.515419
H	2.441444	1.133918	3.899191
H	1.074721	1.626192	2.763377

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	1.723552
F2	C29	1.327230
F3	C29	1.332206
F4	C29	1.335012
O5	C13	1.445804
O5	C25	1.326645
O6	C30	1.443562
O6	C23	1.319723
O7	C16	1.211694
O8	C21	1.216192
O9	C23	1.204473
O10	C25	1.205077
N11	C21	1.389036
N11	C16	1.382945
N11	C14	1.428308
N12	C16	1.380324
N12	C27	1.467327
N12	C15	1.372433
C13	C18	1.517845
C13	C23	1.532275
C13	C17	1.523648
C14	C20	1.380883
C14	C24	1.384355
C15	C29	1.515700
C15	C22	1.341313
C17	H35	1.089469
C17	H34	1.089272
C17	H33	1.090085
C18	H38	1.086820
C18	H36	1.089765
C18	H37	1.089043
C19	C25	1.484446
C19	C26	1.395601
C19	C20	1.393610
C20	H39	1.081459
C21	C22	1.439172
C22	H40	1.078010
C24	C28	1.383136
C24	H41	1.081883
C26	C28	1.385504
C27	H43	1.083280
C27	H44	1.083039
C27	H42	1.087781
C28	H45	1.080925
C30	H46	1.088256
C30	C31	1.495461
C30	H47	1.090133
C31	H48	1.084462
C31	C32	1.326912
C32	H49	1.082309
C32	H50	1.083727

Solvation input


CPCM Dielectric	-0.05578239Eh
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	-2093.80236532	Eh
Nuclear Repulsion	3611.84163770	Eh
Electronic Energy	-5705.64400302	Eh
One Electron Energy	-10061.31109452	Eh
Two Electron Energy	4355.66709150	Eh
Potential Energy	-4180.61878965	Eh
Kinetic Energy	2086.81642433	Eh
Virial Ratio	2.00334765
Dispersion correction	-0.030437616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.22430	-35.16775	-3.94346
y	8.24905	-8.51910	-0.27005
z	-6.07865	4.62784	-1.45081
μ [Debye]			10.70233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80236532	Eh
Final Single Point Energy	-2093.83280294
CPCM Dielectric	-0.05578239	Eh
Nuclear Repulsion	3611.8416377	Eh
Dispersion correction	-0.030437616	Eh

Report data

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