butafenacil_CONF184_octanol

Title:	butafenacil_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364938
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_CONF184_octanol
Cl	3.393158	-3.169563	-0.115417
F	-6.830207	0.058001	0.340160
F	-6.009679	1.830199	-0.581348
F	-6.595777	0.160413	-1.786223
O	3.728575	-0.319426	-0.095169
O	3.410093	2.024055	1.059236
O	-1.809904	0.128057	1.541163
O	-2.457048	-2.294151	-2.227129
O	4.764069	3.026467	-0.415798
O	2.387257	0.855722	-1.434570
N	-2.136778	-1.082498	-0.336119
N	-3.853081	0.262168	0.551871
C	4.806841	0.625870	-0.228390
C	-0.794656	-1.560062	-0.248346
C	-4.638288	-0.090623	-0.517505
C	-2.554590	-0.204005	0.647765
C	5.439667	0.550045	-1.607505
C	5.811180	0.226087	0.847610
C	1.571038	-1.149338	-0.475180
C	0.250735	-0.714288	-0.556194
C	-2.902811	-1.512868	-1.413713
C	-4.224367	-0.942208	-1.467109
C	4.310776	2.035575	0.094808
C	-0.547681	-2.870229	0.122306
C	2.601546	-0.109197	-0.742531
C	1.810494	-2.482448	-0.132256
C	-4.283713	1.192647	1.600832
C	0.754825	-3.333764	0.160139
C	-6.029907	0.498030	-0.633341
C	2.865610	3.275957	1.518142
C	3.759554	3.919697	2.524784
C	3.404625	4.101335	3.790132
H	4.791470	0.916388	-2.400720
H	6.358429	1.134276	-1.628762
H	5.705608	-0.484153	-1.827595
H	6.201285	-0.771293	0.642518
H	6.650859	0.920340	0.849496
H	5.365763	0.225361	1.842324
H	0.046194	0.307050	-0.849125
H	-4.846073	-1.222071	-2.302173
H	-1.362086	-3.536553	0.374249
H	-3.662464	1.041963	2.475562
H	-4.176648	2.226034	1.277744
H	-5.306474	0.995192	1.901268
H	0.949139	-4.364881	0.420747
H	1.904724	3.017268	1.960715
H	2.681701	3.933733	0.666288
H	4.729383	4.262654	2.179013
H	4.062205	4.592711	4.495822
H	2.442200	3.775487	4.167971

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	1.725467
F2	C29	1.334844
F3	C29	1.333337
F4	C29	1.327905
O5	C13	1.440135
O5	C25	1.316612
O6	C23	1.319653
O6	C30	1.440248
O7	C16	1.209538
O8	C21	1.212746
O9	C23	1.203354
O10	C25	1.206609
N11	C16	1.383598
N11	C14	1.427257
N11	C21	1.390408
N12	C16	1.382965
N12	C27	1.466818
N12	C15	1.372799
C13	C17	1.519268
C13	C18	1.525221
C13	C23	1.528988
C14	C24	1.383805
C14	C20	1.379473
C15	C29	1.515432
C15	C22	1.340998
C17	H34	1.088991
C17	H35	1.090289
C17	H33	1.087914
C18	H37	1.089519
C18	H36	1.090418
C18	H38	1.089887
C19	C26	1.397182
C19	C20	1.392491
C19	C25	1.488394
C20	H39	1.082024
C21	C22	1.440491
C22	H40	1.078042
C24	C28	1.383047
C24	H41	1.081997
C26	C28	1.387325
C27	H43	1.087997
C27	H44	1.084108
C27	H42	1.083424
C28	H45	1.081146
C30	H46	1.089079
C30	H47	1.091855
C30	C31	1.492268
C31	H48	1.085240
C31	C32	1.326677
C32	H50	1.084067
C32	H49	1.082525

Solvation input


CPCM Dielectric	-0.04451351Eh
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	-2093.81463430	Eh
Nuclear Repulsion	3500.81535634	Eh
Electronic Energy	-5594.62999064	Eh
One Electron Energy	-9838.95676174	Eh
Two Electron Energy	4244.32677110	Eh
Potential Energy	-4180.64234836	Eh
Kinetic Energy	2086.82771407	Eh
Virial Ratio	2.00334811
Dispersion correction	-0.027069117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.16378	-45.83303	-1.66925
y	18.20382	-18.32483	-0.12101
z	15.67217	-13.59310	2.07907
μ [Debye]			6.78408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8146343	Eh
Final Single Point Energy	-2093.84170341
CPCM Dielectric	-0.04451351	Eh
Nuclear Repulsion	3500.81535634	Eh
Dispersion correction	-0.027069117	Eh

Report data

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