Flufenoxuron_CONF5_octanol

Title:	Flufenoxuron_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343623
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_CONF5_octanol
Cl	5.342782	-2.338419	1.955039
F	-1.467731	-2.390212	-0.780506
F	7.406873	1.948696	-2.125421
F	7.653284	2.461419	-0.054531
F	8.609738	0.707392	-0.844040
F	-5.967492	2.263675	-1.580100
F	-7.279708	-1.349076	1.066584
O	2.992881	-1.672253	0.467014
O	-2.472163	1.891689	1.347543
O	-4.765144	-1.038432	-0.444570
N	-2.348839	-0.156244	0.341304
N	-4.366588	0.975235	0.543432
C	1.703835	-1.210865	0.419172
C	4.022726	-0.868141	0.127502
C	-0.983216	-0.428575	0.409020
C	6.275812	0.617097	-0.550686
C	0.764511	-2.016563	-0.203238
C	1.321268	-0.028371	1.028744
C	-0.548896	-1.611832	-0.187272
C	-0.009956	0.361234	1.019437
C	5.244228	-1.105180	0.755510
C	3.937952	0.128290	-0.835049
C	6.367810	-0.374124	0.418856
C	5.058110	0.868922	-1.168796
C	7.484115	1.430079	-0.895596
C	-6.578525	0.456945	-0.235054
C	-2.983497	0.947117	0.783001
C	-5.155587	0.047523	-0.063844
C	-6.942305	1.548256	-1.010364
C	-7.606592	-0.299877	0.309833
C	-8.257591	1.897434	-1.232302
C	-8.936132	0.008266	0.116405
C	-9.249481	1.115436	-0.659351
H	1.044523	-2.945191	-0.684759
H	2.049299	0.598577	1.527514
H	-0.279529	1.283196	1.507319
H	3.000602	0.323646	-1.339449
H	7.302546	-0.585066	0.921945
H	4.962512	1.635542	-1.925227
H	-2.939316	-0.861171	-0.093096
H	-4.809996	1.819795	0.884167
H	-8.500018	2.755767	-1.844366
H	-9.709043	-0.602691	0.562985
H	-10.287411	1.371642	-0.822784

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	1.723212
F2	C19	1.342408
F3	C25	1.336937
F4	C25	1.341518
F5	C25	1.338642
F6	C29	1.336669
F7	C30	1.334295
O8	C13	1.369966
O8	C14	1.349980
O9	C27	1.213419
O10	C28	1.215194
N11	C15	1.394158
N11	H40	1.017000
N11	C27	1.347328
N12	C27	1.403967
N12	H41	1.012913
N12	C28	1.360865
C13	C17	1.385234
C13	C18	1.384279
C14	C22	1.388008
C14	C21	1.393789
C15	C19	1.394380
C15	C20	1.394146
C16	C24	1.388623
C16	C25	1.496629
C16	C23	1.389602
C17	H34	1.082875
C17	C19	1.374445
C18	H35	1.082527
C18	C20	1.387096
C20	H36	1.077364
C21	C23	1.382105
C22	C24	1.383718
C22	H37	1.082224
C23	H38	1.082278
C24	H39	1.081218
C26	C29	1.387228
C26	C28	1.490534
C26	C30	1.388021
C29	C31	1.378825
C30	C32	1.378421
C31	C33	1.386953
C31	H42	1.081725
C32	H43	1.081709
C32	C33	1.387736
C33	H44	1.081504

Solvation input


CPCM Dielectric	-0.03317807Eh
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	-2201.58103789	Eh
Nuclear Repulsion	3269.52772294	Eh
Electronic Energy	-5471.10876083	Eh
One Electron Energy	-9530.19798061	Eh
Two Electron Energy	4059.08921978	Eh
Potential Energy	-4396.06247930	Eh
Kinetic Energy	2194.48144141	Eh
Virial Ratio	2.00323520
Dispersion correction	-0.020654214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.59820	29.29504	-3.30316
y	4.20249	-3.21421	0.98828
z	0.17394	-0.71518	-0.54124
μ [Debye]			8.87102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.58103789	Eh
Final Single Point Energy	-2201.6016921
CPCM Dielectric	-0.03317807	Eh
Nuclear Repulsion	3269.52772294	Eh
Dispersion correction	-0.020654214	Eh

Report data

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