Flufenoxuron_CONF32_octanol

Title:	Flufenoxuron_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343628
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_CONF32_octanol
Cl	3.584279	-1.159678	2.118684
F	-1.343044	-2.953193	-0.200548
F	7.247604	2.760370	-0.317512
F	7.913753	1.638178	1.393078
F	8.637638	1.143605	-0.572728
F	-6.039308	3.097557	-0.013149
F	-6.627822	-1.499815	0.563946
O	3.173898	-1.912601	-0.715614
O	-2.874887	-1.274381	-2.097090
O	-4.086092	1.093663	1.065691
N	-2.114764	-0.294366	-0.198440
N	-4.363963	-0.166331	-0.814260
C	1.894127	-1.450215	-0.597517
C	4.216045	-1.065768	-0.500297
C	-0.774337	-0.683222	-0.371519
C	6.404043	0.585783	-0.082811
C	0.911122	-2.423246	-0.478448
C	1.564253	-0.103068	-0.612585
C	-0.400882	-2.021433	-0.358968
C	0.231029	0.262156	-0.506739
C	4.537347	-0.636985	0.783450
C	5.001270	-0.669917	-1.571224
C	5.626764	0.190992	0.996190
C	6.096878	0.148814	-1.366195
C	7.552845	1.526843	0.111850
C	-6.285294	0.789157	0.257295
C	-3.067005	-0.619931	-1.092805
C	-4.804893	0.597154	0.222578
C	-6.849939	2.054737	0.178102
C	-7.153273	-0.275997	0.451525
C	-8.209782	2.265817	0.264174
C	-8.518553	-0.114508	0.555844
C	-9.036642	1.168288	0.456569
H	1.166610	-3.475311	-0.458593
H	2.318156	0.665896	-0.716525
H	-0.035217	1.311064	-0.525765
H	4.751468	-1.012852	-2.566883
H	5.852219	0.512862	2.003815
H	6.694805	0.444988	-2.218082
H	-2.349422	0.335550	0.559663
H	-5.044035	-0.454678	-1.507296
H	-8.613096	3.266463	0.184449
H	-9.160631	-0.970391	0.715463
H	-10.105207	1.316749	0.532591

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	1.721742
F2	C19	1.334520
F3	C25	1.341310
F4	C25	1.335738
F5	C25	1.338766
F6	C29	1.334606
F7	C30	1.336588
O8	C14	1.359985
O8	C13	1.365856
O9	C27	1.214003
O10	C28	1.214099
N11	C27	1.346345
N11	C15	1.406382
N11	H40	1.013202
N12	C27	1.401942
N12	H41	1.012887
N12	C28	1.361015
C13	C18	1.387029
C13	C17	1.388260
C14	C21	1.391077
C14	C22	1.385699
C15	C19	1.389401
C15	C20	1.386645
C16	C24	1.390096
C16	C25	1.497743
C16	C23	1.387179
C17	H34	1.082825
C17	C19	1.377347
C18	H35	1.081887
C18	C20	1.386390
C20	H36	1.082339
C21	C23	1.384786
C22	C24	1.383009
C22	H37	1.082286
C23	H38	1.081544
C24	H39	1.082103
C26	C28	1.493204
C26	C29	1.388088
C26	C30	1.387684
C29	C31	1.378817
C30	C32	1.378750
C31	C33	1.387546
C31	H42	1.081809
C32	C33	1.387025
C32	H43	1.081794
C33	H44	1.081504

Solvation input


CPCM Dielectric	-0.03865116Eh
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	-2201.57963898	Eh
Nuclear Repulsion	3310.73733093	Eh
Electronic Energy	-5512.31696991	Eh
One Electron Energy	-9613.23562362	Eh
Two Electron Energy	4100.91865370	Eh
Potential Energy	-4396.05449333	Eh
Kinetic Energy	2194.47485434	Eh
Virial Ratio	2.00323758
Dispersion correction	-0.021501145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.69928	25.75312	-1.94616
y	-0.49830	1.41340	0.91510
z	-7.45810	7.19221	-0.26589
μ [Debye]			5.50793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.57963898	Eh
Final Single Point Energy	-2201.60114013
CPCM Dielectric	-0.03865116	Eh
Nuclear Repulsion	3310.73733093	Eh
Dispersion correction	-0.021501145	Eh

Report data

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