Cyfluthrin_CONF138_octanol

Title:	Cyfluthrin_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455049
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_CONF138_octanol
Cl	-4.795886	3.405606	-2.834179
Cl	-5.447556	5.462834	-0.922197
F	4.935575	-2.095011	-0.724292
O	-0.419736	0.805806	1.042633
O	-1.002467	0.405954	-1.077165
O	3.051471	-3.953559	-0.391850
N	-0.063564	-0.991146	3.786873
C	-0.625835	3.544041	-1.248683
C	-2.082861	3.184319	-1.247882
C	-1.171783	2.623380	-0.173107
C	-0.188153	4.909841	-0.778870
C	0.232522	2.999924	-2.363449
C	-3.119478	4.145458	-0.853293
C	-0.876532	1.181368	-0.166462
C	-4.286061	4.312049	-1.463003
C	-0.092223	-0.559750	1.208567
C	1.261095	-0.928339	0.638226
C	-0.084436	-0.780363	2.658215
C	1.508847	-2.266310	0.365664
C	2.252861	0.022072	0.438925
C	2.756499	-2.664215	-0.084334
C	3.494626	-0.368225	-0.040244
C	3.737773	-1.703041	-0.283092
C	2.820492	-4.939229	0.532444
C	2.870239	-4.713675	1.901997
C	2.572630	-6.208874	0.029800
C	2.654739	-5.776962	2.768073
C	2.370042	-7.261917	0.908724
C	2.402861	-7.051534	2.280702
H	-2.368554	2.471293	-2.012721
H	-1.249909	3.070108	0.811612
H	-0.744603	5.264098	0.087957
H	0.867104	4.890258	-0.501095
H	-0.307612	5.644784	-1.577110
H	-0.148817	2.076613	-2.793952
H	0.287184	3.734297	-3.169203
H	1.251465	2.816828	-2.016304
H	-2.927135	4.774268	0.007828
H	-0.865523	-1.208491	0.781954
H	0.730622	-3.007074	0.511046
H	2.078863	1.068771	0.649001
H	4.276600	0.360991	-0.207264
H	3.077110	-3.729262	2.302616
H	2.541753	-6.368929	-1.040627
H	2.690597	-5.600774	3.835398
H	2.176898	-8.251234	0.514583
H	2.236067	-7.873570	2.963947

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	1.720954
Cl2	C15	1.722164
F3	C23	1.335301
O4	C14	1.345964
O4	C16	1.414052
O5	C14	1.202708
O6	C24	1.370845
O6	C21	1.357933
N7	C18	1.148361
C8	C9	1.500775
C8	C11	1.509205
C8	C12	1.508490
C8	C10	1.517412
C9	C13	1.467673
C9	C10	1.516528
C9	H30	1.083977
C10	H31	1.084131
C10	C14	1.471943
C11	H32	1.089277
C11	H34	1.091604
C11	H33	1.091380
C12	H35	1.087775
C12	H36	1.091573
C12	H37	1.091915
C13	H38	1.083479
C13	C15	1.326806
C16	C18	1.466359
C16	H39	1.095836
C16	C17	1.514139
C17	C19	1.387745
C17	C20	1.388021
C19	H40	1.084205
C19	C21	1.384725
C20	H41	1.081659
C20	C22	1.387053
C21	C23	1.387897
C22	C23	1.378343
C22	H42	1.082190
C24	C26	1.387835
C24	C25	1.388893
C25	H43	1.082756
C25	C27	1.388203
C26	C28	1.386524
C26	H44	1.082767
C27	H45	1.082363
C27	C29	1.387626
C28	C29	1.388403
C28	H46	1.082312
C29	H47	1.081844

Solvation input


CPCM Dielectric	-0.03367537Eh
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	-2149.93855262	Eh
Nuclear Repulsion	2832.15189829	Eh
Electronic Energy	-4982.09045091	Eh
One Electron Energy	-8577.19508367	Eh
Two Electron Energy	3595.10463276	Eh
Potential Energy	-4293.40920866	Eh
Kinetic Energy	2143.47065604	Eh
Virial Ratio	2.00301749
Dispersion correction	-0.023637335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.24953	-21.73358	0.51595
y	-9.79739	10.89359	1.09619
z	6.19113	-6.39627	-0.20515
μ [Debye]			3.12334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93855262	Eh
Final Single Point Energy	-2149.96218996
CPCM Dielectric	-0.03367537	Eh
Nuclear Repulsion	2832.15189829	Eh
Dispersion correction	-0.023637335	Eh

Report data

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