Cyfluthrin_CONF172_octanol

Title:	Cyfluthrin_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455064
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF172_octanol
Cl	-4.263303	3.962797	1.330282
Cl	-4.721496	5.451510	-1.096926
F	3.821137	-3.948825	-0.708748
O	1.084029	1.660225	-0.681764
O	-0.208312	0.873550	0.964368
O	2.957432	-3.167509	1.754383
N	4.055963	3.074831	-0.705143
C	-2.395358	0.774585	-1.272037
C	-2.557048	2.049565	-0.500882
C	-1.195222	1.678264	-1.068238
C	-2.906047	0.677882	-2.689841
C	-2.527020	-0.524174	-0.514220
C	-3.237596	3.225294	-1.054709
C	-0.104227	1.347911	-0.137276
C	-3.972089	4.086221	-0.361454
C	2.247675	1.363449	0.085669
C	2.695909	-0.059641	-0.129917
C	3.254914	2.324490	-0.367889
C	2.604169	-0.973268	0.912217
C	3.147427	-0.471237	-1.378476
C	2.985228	-2.289419	0.715474
C	3.528725	-1.787069	-1.583315
C	3.449557	-2.678413	-0.534289
C	2.112815	-4.245624	1.704138
C	2.388308	-5.277147	2.592760
C	1.021761	-4.317771	0.849240
C	1.567326	-6.393147	2.616420
C	0.212886	-5.446813	0.882028
C	0.479016	-6.488107	1.758067
H	-2.646229	1.916271	0.571260
H	-0.882033	2.226574	-1.949335
H	-2.711357	1.571848	-3.281216
H	-2.427712	-0.158374	-3.202617
H	-3.982616	0.497794	-2.697183
H	-1.872846	-1.289962	-0.935580
H	-2.302606	-0.433232	0.545581
H	-3.553075	-0.886670	-0.599119
H	-3.127764	3.422849	-2.114294
H	2.078235	1.551782	1.150174
H	2.245207	-0.668157	1.887557
H	3.216205	0.229088	-2.201917
H	3.894503	-2.117407	-2.546651
H	3.240176	-5.203221	3.257289
H	0.784470	-3.511408	0.166537
H	1.786809	-7.196164	3.308173
H	-0.635266	-5.504389	0.211975
H	-0.155159	-7.364447	1.774342

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	C15	1.721049
Cl2	C15	1.722366
F3	C23	1.335086
O4	C16	1.425167
O4	C14	1.343860
O5	C14	1.203940
O6	C24	1.370487
O6	C21	1.360568
N7	C18	1.148230
C8	C11	1.510074
C8	C12	1.509436
C8	C10	1.516079
C8	C9	1.498799
C9	C13	1.467041
C9	H30	1.084071
C9	C10	1.521291
C10	H31	1.084003
C10	C14	1.471765
C11	H33	1.091360
C11	H34	1.091552
C11	H32	1.089405
C12	H37	1.091513
C12	H36	1.087111
C12	H35	1.091750
C13	C15	1.327131
C13	H38	1.083426
C16	C18	1.464188
C16	C17	1.507507
C16	H39	1.094235
C17	C19	1.388947
C17	C20	1.390029
C19	H40	1.083160
C19	C21	1.384257
C20	H41	1.083162
C20	C22	1.385194
C21	C23	1.388822
C22	H42	1.082097
C22	C23	1.378846
C24	C25	1.389095
C24	C26	1.387968
C25	H43	1.082933
C25	C27	1.385650
C26	H44	1.082872
C26	C28	1.389277
C27	C29	1.389319
C27	H45	1.082373
C28	C29	1.386565
C28	H46	1.082427
C29	H47	1.081857

Solvation input


CPCM Dielectric	-0.03182853Eh
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	-2149.93942670	Eh
Nuclear Repulsion	2875.76642875	Eh
Electronic Energy	-5025.70585545	Eh
One Electron Energy	-8664.45750328	Eh
Two Electron Energy	3638.75164783	Eh
Potential Energy	-4293.40635648	Eh
Kinetic Energy	2143.46692978	Eh
Virial Ratio	2.00301964
Dispersion correction	-0.023525632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.40481	-2.60808	-1.20327
y	-30.07815	28.67702	-1.40113
z	-6.39859	5.15957	-1.23902
μ [Debye]			5.65297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9394267	Eh
Final Single Point Energy	-2149.96295233
CPCM Dielectric	-0.03182853	Eh
Nuclear Repulsion	2875.76642875	Eh
Dispersion correction	-0.023525632	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License