butafenacil_CONF80_water

Title:	butafenacil_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364600
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_CONF80_water
Cl	3.439248	-3.128801	-0.871331
F	-5.743022	1.818143	1.042932
F	-6.229444	1.448143	-1.009736
F	-6.718126	-0.020810	0.467905
O	3.887520	-0.410533	0.006202
O	3.833319	2.210075	-0.371912
O	-2.111217	-1.708294	1.665804
O	-1.890518	-0.071901	-2.542899
O	4.827422	2.549728	1.607678
O	2.436509	0.382617	1.499127
N	-2.007768	-0.870466	-0.425608
N	-3.878705	-0.468787	0.938294
C	4.963648	0.371807	0.568100
C	-0.690079	-1.405933	-0.545647
C	-4.440473	0.229784	-0.102856
C	-2.639763	-1.058623	0.789558
C	6.087787	0.297033	-0.456979
C	5.415599	-0.202996	1.898781
C	1.666761	-1.191480	-0.082871
C	0.362616	-0.713733	0.013894
C	-2.524386	-0.177073	-1.510774
C	-3.829830	0.386100	-1.286757
C	4.517545	1.830912	0.691438
C	-0.469320	-2.595623	-1.216271
C	2.698595	-0.340864	0.566509
C	1.882327	-2.397344	-0.753750
C	-4.559798	-0.681873	2.221368
C	0.818721	-3.090937	-1.313814
C	-5.797463	0.871159	0.104606
C	3.297480	3.547843	-0.426849
C	1.989317	3.624179	0.288307
C	0.839962	3.832189	-0.341275
H	6.445081	-0.729043	-0.544071
H	5.770809	0.640014	-1.440971
H	6.923100	0.915604	-0.130993
H	6.334320	0.285634	2.219232
H	4.679787	-0.091742	2.691942
H	5.634654	-1.263502	1.776195
H	0.173525	0.220403	0.525971
H	-4.276267	0.939496	-2.097129
H	-1.291683	-3.145651	-1.653628
H	-5.377597	-1.389560	2.117855
H	-3.847364	-1.089076	2.926527
H	-4.917271	0.255823	2.632655
H	0.993694	-4.028699	-1.822234
H	3.173412	3.755625	-1.488074
H	4.021139	4.256791	-0.022024
H	2.006631	3.518402	1.367995
H	-0.094082	3.909099	0.199819
H	0.791074	3.951776	-1.417374

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	1.724198
F2	C29	1.334241
F3	C29	1.327131
F4	C29	1.332372
O5	C13	1.444243
O5	C25	1.316184
O6	C30	1.442139
O6	C23	1.320092
O7	C16	1.212122
O8	C21	1.215784
O9	C23	1.205079
O10	C25	1.209086
N11	C21	1.387542
N11	C16	1.382552
N11	C14	1.427389
N12	C16	1.380220
N12	C27	1.468187
N12	C15	1.373892
C13	C23	1.530754
C13	C18	1.518345
C13	C17	1.523176
C14	C24	1.383414
C14	C20	1.378548
C15	C29	1.515198
C15	C22	1.341246
C17	H33	1.089989
C17	H35	1.089332
C17	H34	1.089198
C18	H36	1.088805
C18	H38	1.089810
C18	H37	1.087613
C19	C26	1.396659
C19	C25	1.486581
C19	C20	1.392264
C20	H39	1.081937
C21	C22	1.439282
C22	H40	1.078080
C24	C28	1.383438
C24	H41	1.081708
C26	C28	1.387804
C27	H42	1.086430
C27	H43	1.081955
C27	H44	1.084536
C28	H45	1.080974
C30	H47	1.090950
C30	H46	1.088469
C30	C31	1.492838
C31	C32	1.326898
C31	H48	1.084995
C32	H50	1.083827
C32	H49	1.082190

Solvation input


CPCM Dielectric	-0.05624162Eh
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	-2093.80481586	Eh
Nuclear Repulsion	3550.87365200	Eh
Electronic Energy	-5644.67846786	Eh
One Electron Energy	-9939.48717334	Eh
Two Electron Energy	4294.80870548	Eh
Potential Energy	-4180.63321323	Eh
Kinetic Energy	2086.82839737	Eh
Virial Ratio	2.00334307
Dispersion correction	-0.028181334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.22438	-40.03303	-1.80865
y	11.36197	-11.75871	-0.39674
z	5.92441	-6.61395	-0.68954
μ [Debye]			5.02228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80481586	Eh
Final Single Point Energy	-2093.8329972
CPCM Dielectric	-0.05624162	Eh
Nuclear Repulsion	3550.873652	Eh
Dispersion correction	-0.028181334	Eh

Report data

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