butafenacil_CONF813_octanol

Title:	butafenacil_CONF813_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364787
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_CONF813_octanol
Cl	3.388940	-3.629737	0.349403
F	-5.630254	1.684434	-1.857052
F	-6.574749	0.332093	-0.494878
F	-5.543008	2.073081	0.246955
O	3.074704	0.287132	-0.919103
O	3.140908	2.222618	0.890909
O	-2.291921	-1.367333	1.823312
O	-1.386307	-0.552615	-2.535428
O	5.376013	2.270044	0.820703
O	3.871590	-0.660562	0.943457
N	-1.833555	-0.941843	-0.345360
N	-3.880487	-0.279628	0.609744
C	4.159825	1.234982	-0.988680
C	-0.569603	-1.586656	-0.183780
C	-4.206691	0.320721	-0.581708
C	-2.650695	-0.890481	0.771105
C	3.721804	2.262762	-2.025319
C	5.446973	0.553789	-1.418249
C	1.822629	-1.434256	0.006316
C	0.584110	-0.825592	-0.167906
C	-2.145809	-0.425591	-1.598613
C	-3.407804	0.269117	-1.657335
C	4.315943	1.942352	0.357430
C	-0.503473	-2.964148	-0.058201
C	3.040682	-0.582744	0.077129
C	1.879059	-2.817197	0.158166
C	-4.803440	-0.340393	1.747688
C	0.723143	-3.580758	0.112730
C	-5.503165	1.105043	-0.669268
C	3.106486	2.861963	2.164037
C	1.711112	3.271560	2.479218
C	0.657057	3.212846	1.676634
H	4.463924	3.057506	-2.097671
H	3.639740	1.792666	-3.005809
H	2.761259	2.713152	-1.777153
H	6.216259	1.299402	-1.614399
H	5.834563	-0.140979	-0.676181
H	5.275650	0.009448	-2.347163
H	0.519969	0.250679	-0.265415
H	-3.663883	0.744431	-2.590710
H	-1.402393	-3.565256	-0.093544
H	-5.001090	0.647787	2.153011
H	-5.731219	-0.827660	1.463241
H	-4.347659	-0.932984	2.530039
H	0.775999	-4.656386	0.208698
H	3.758730	3.740176	2.174245
H	3.480722	2.175324	2.929226
H	1.597884	3.669671	3.482510
H	-0.310839	3.551953	2.021548
H	0.698598	2.832059	0.664336

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	1.725263
F2	C29	1.327658
F3	C29	1.332725
F4	C29	1.333473
O5	C13	1.442480
O5	C25	1.322997
O6	C30	1.425062
O6	C23	1.320551
O7	C16	1.209647
O8	C21	1.212683
O9	C23	1.202394
O10	C25	1.202908
N11	C21	1.390921
N11	C14	1.428099
N11	C16	1.384503
N12	C15	1.373458
N12	C16	1.382594
N12	C27	1.466442
C13	C18	1.518323
C13	C23	1.528646
C13	C17	1.524078
C14	C24	1.384784
C14	C20	1.382217
C15	C22	1.340842
C15	C29	1.517785
C17	H34	1.090452
C17	H35	1.089534
C17	H33	1.089768
C18	H36	1.089135
C18	H37	1.087931
C18	H38	1.090202
C19	C25	1.487864
C19	C26	1.392397
C19	C20	1.390955
C20	H39	1.082581
C21	C22	1.441769
C22	H40	1.078280
C24	C28	1.383478
C24	H41	1.081960
C26	C28	1.386085
C27	H44	1.082115
C27	H43	1.085870
C27	H42	1.086210
C28	H45	1.081193
C30	H46	1.093976
C30	H47	1.094093
C30	C31	1.488011
C31	H48	1.085315
C31	C32	1.326130
C32	H49	1.082027
C32	H50	1.082345

Solvation input


CPCM Dielectric	-0.04735703Eh
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	-2093.81532494	Eh
Nuclear Repulsion	3561.35890701	Eh
Electronic Energy	-5655.17423194	Eh
One Electron Energy	-9959.66957809	Eh
Two Electron Energy	4304.49534615	Eh
Potential Energy	-4180.63300835	Eh
Kinetic Energy	2086.81768341	Eh
Virial Ratio	2.00335326
Dispersion correction	-0.028082994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.48875	-32.72810	-3.23935
y	16.38636	-15.59190	0.79446
z	4.51339	-4.70263	-0.18923
μ [Debye]			8.49142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81532494	Eh
Final Single Point Energy	-2093.84340793
CPCM Dielectric	-0.04735703	Eh
Nuclear Repulsion	3561.35890701	Eh
Dispersion correction	-0.028082994	Eh

Report data

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