Flufenoxuron_CONF39_octanol

Title:	Flufenoxuron_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343625
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H11ClF6N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Flufenoxuron_CONF39_octanol
Cl	5.441294	-2.705249	1.532092
F	-1.130734	-1.868099	-1.858641
F	8.518833	1.218704	0.065753
F	7.608164	1.917289	-1.754075
F	7.168686	2.892731	0.105457
F	-6.316142	2.046823	-2.166887
F	-6.720465	-0.069707	1.973237
O	3.014305	-1.755276	0.342284
O	-3.141499	-2.225839	0.196298
O	-4.236361	1.738414	-0.156659
N	-2.280851	-0.139522	-0.032488
N	-4.586544	-0.508203	-0.011956
C	1.720026	-1.311930	0.241271
C	4.026141	-0.885986	0.137492
C	-0.938508	-0.540154	0.066416
C	6.225958	0.772088	-0.241106
C	0.936502	-1.822729	-0.778188
C	1.210221	-0.411218	1.163371
C	-0.380119	-1.417569	-0.852900
C	-0.120448	-0.040976	1.072019
C	5.272479	-1.231695	0.654022
C	3.892914	0.297789	-0.578943
C	6.369612	-0.410228	0.468619
C	4.986960	1.120450	-0.765245
C	7.383528	1.692705	-0.452047
C	-6.470222	0.974652	-0.100918
C	-3.288608	-1.028858	0.061611
C	-4.990056	0.789160	-0.087957
C	-7.081684	1.644644	-1.151773
C	-7.288849	0.557051	0.938409
C	-8.439063	1.879470	-1.193396
C	-8.649461	0.781152	0.949546
C	-9.215311	1.443446	-0.129462
H	1.342624	-2.512668	-1.507093
H	1.833130	-0.018728	1.956613
H	-0.539331	0.643677	1.798189
H	2.938204	0.580597	-1.002321
H	7.321213	-0.704856	0.889091
H	4.858339	2.035502	-1.329248
H	-2.499207	0.850021	-0.059182
H	-5.300646	-1.225380	0.002275
H	-8.879134	2.391090	-2.038688
H	-9.251410	0.447700	1.784051
H	-10.281416	1.624199	-0.141833

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	C21	1.723620
F2	C19	1.333385
F3	C25	1.334808
F4	C25	1.340215
F5	C25	1.340534
F6	C29	1.333514
F7	C30	1.336696
O8	C13	1.371830
O8	C14	1.349599
O9	C27	1.213485
O10	C28	1.214026
N11	C15	1.404341
N11	C27	1.347348
N11	H40	1.013700
N12	C27	1.400404
N12	H41	1.012169
N12	C28	1.360790
C13	C17	1.383518
C13	C18	1.386164
C14	C21	1.392723
C14	C22	1.390091
C15	C19	1.388091
C15	C20	1.389114
C16	C25	1.493988
C16	C24	1.389674
C16	C23	1.386440
C17	C19	1.379575
C17	H34	1.082707
C18	C20	1.384234
C18	H35	1.082265
C20	H36	1.082375
C21	C23	1.383070
C22	H37	1.081989
C22	C24	1.381454
C23	H38	1.081271
C24	H39	1.082572
C26	C28	1.491800
C26	C29	1.388190
C26	C30	1.387350
C29	C31	1.378170
C30	C32	1.378989
C31	H42	1.081636
C31	C33	1.387312
C32	C33	1.386751
C32	H43	1.081634
C33	H44	1.081390

Solvation input


CPCM Dielectric	-0.03891462Eh
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	-2201.58028260	Eh
Nuclear Repulsion	3274.25557697	Eh
Electronic Energy	-5475.83585957	Eh
One Electron Energy	-9539.87934133	Eh
Two Electron Energy	4064.04348175	Eh
Potential Energy	-4396.10411342	Eh
Kinetic Energy	2194.52383082	Eh
Virial Ratio	2.00321548
Dispersion correction	-0.020892712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.20482	30.06375	-3.14107
y	1.66399	-0.41942	1.24457
z	1.75992	-1.65050	0.10941
μ [Debye]			8.59235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.5802826	Eh
Final Single Point Energy	-2201.60117531
CPCM Dielectric	-0.03891462	Eh
Nuclear Repulsion	3274.25557697	Eh
Dispersion correction	-0.020892712	Eh

Report data

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