butafenacil_CONF337_octanol

Title:	butafenacil_CONF337_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364905
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_CONF337_octanol
Cl	3.185698	-1.512152	-1.843651
F	-7.280397	0.186005	-0.446138
F	-7.029646	-1.448974	0.915698
F	-6.771885	0.583359	1.595918
O	3.163534	-0.121076	0.787351
O	4.854467	1.477176	-0.495444
O	-2.146135	-1.753827	1.458135
O	-2.844303	0.503225	-2.402445
O	5.177831	2.710308	1.344564
O	2.054541	1.783558	0.408408
N	-2.488910	-0.599124	-0.453990
N	-4.221444	-0.905364	1.105436
C	4.190182	0.525297	1.564877
C	-1.116626	-0.800472	-0.791859
C	-5.086723	-0.324983	0.212466
C	-2.906189	-1.131752	0.752052
C	5.282725	-0.527467	1.716757
C	3.655743	0.940800	2.924965
C	1.201276	-0.250802	-0.463054
C	-0.144020	-0.022461	-0.194360
C	-3.299196	0.066072	-1.366999
C	-4.684060	0.155531	-0.973568
C	4.773851	1.715998	0.803194
C	-0.769088	-1.781216	-1.704539
C	2.183417	0.593564	0.271939
C	1.544415	-1.234194	-1.389157
C	-4.613532	-1.397734	2.428971
C	0.562943	-1.985396	-2.016956
C	-6.555492	-0.249758	0.575892
C	5.394522	2.493157	-1.337620
C	6.884260	2.483100	-1.402345
C	7.700299	1.598005	-0.847179
H	6.125360	-0.114992	2.270326
H	4.899868	-1.380909	2.277531
H	5.643772	-0.883615	0.752259
H	4.474703	1.265347	3.565200
H	2.929641	1.749593	2.872268
H	3.184848	0.083644	3.406754
H	-0.427064	0.750477	0.508937
H	-5.367018	0.611032	-1.673015
H	-1.530580	-2.389686	-2.174525
H	-4.950642	-2.431081	2.383963
H	-3.756760	-1.339955	3.090249
H	-5.384067	-0.773735	2.863466
H	0.835621	-2.735795	-2.745861
H	5.031617	3.479244	-1.036997
H	4.980323	2.294287	-2.328105
H	7.295140	3.295158	-1.994518
H	8.771254	1.683502	-0.976209
H	7.355897	0.758125	-0.256167

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	1.725583
F2	C29	1.326621
F3	C29	1.333570
F4	C29	1.334677
O5	C13	1.440955
O5	C25	1.317949
O6	C23	1.322874
O6	C30	1.425881
O7	C16	1.209633
O8	C21	1.212509
O9	C23	1.202054
O10	C25	1.204707
N11	C21	1.390192
N11	C16	1.382878
N11	C14	1.427536
N12	C27	1.465574
N12	C16	1.380590
N12	C15	1.372205
C13	C17	1.524805
C13	C18	1.519246
C13	C23	1.529248
C14	C24	1.384062
C14	C20	1.381401
C15	C29	1.514932
C15	C22	1.341532
C17	H33	1.089315
C17	H34	1.090601
C17	H35	1.089703
C18	H36	1.089003
C18	H38	1.090220
C18	H37	1.088185
C19	C26	1.393726
C19	C20	1.390740
C19	C25	1.489218
C20	H39	1.082670
C21	C22	1.442442
C22	H40	1.078489
C24	C28	1.383329
C24	H41	1.082124
C26	C28	1.386262
C27	H44	1.082536
C27	H42	1.087876
C27	H43	1.083829
C28	H45	1.081089
C30	C31	1.491177
C30	H46	1.092905
C30	H47	1.091866
C31	H48	1.085785
C31	C32	1.325716
C32	H49	1.082083
C32	H50	1.083193

Solvation input


CPCM Dielectric	-0.04773725Eh
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	-2093.81553368	Eh
Nuclear Repulsion	3486.47109078	Eh
Electronic Energy	-5580.28662446	Eh
One Electron Energy	-9810.24799966	Eh
Two Electron Energy	4229.96137520	Eh
Potential Energy	-4180.64128365	Eh
Kinetic Energy	2086.82574997	Eh
Virial Ratio	2.00334948
Dispersion correction	-0.028127679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.17862	-54.61963	-1.44101
y	6.38821	-8.12608	-1.73787
z	10.80898	-10.21028	0.59870
μ [Debye]			5.93669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81553368	Eh
Final Single Point Energy	-2093.84366136
CPCM Dielectric	-0.04773725	Eh
Nuclear Repulsion	3486.47109078	Eh
Dispersion correction	-0.028127679	Eh

Report data

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