Cyfluthrin_CONF51_octanol

Title:	Cyfluthrin_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455158
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_CONF51_octanol
Cl	-2.368475	3.859329	-1.578257
Cl	-5.240297	3.568374	-1.630443
F	4.992645	-2.895412	1.479753
O	0.723890	0.991638	-1.070808
O	0.574733	2.071432	0.885259
O	2.378318	-3.031618	1.522717
N	2.776570	1.204669	-3.630248
C	-2.109181	0.365060	0.992161
C	-2.412656	1.797894	0.716553
C	-1.374932	1.100220	-0.125451
C	-3.073101	-0.696779	0.524262
C	-1.396213	0.009629	2.271542
C	-3.683162	2.213706	0.081419
C	0.043160	1.465269	-0.006967
C	-3.753324	3.093713	-0.906751
C	2.122912	1.173954	-1.099562
C	2.880034	0.065143	-0.389753
C	2.473581	1.193829	-2.522690
C	2.208269	-0.986045	0.219225
C	4.266305	0.121819	-0.362920
C	2.926346	-1.989398	0.854658
C	4.988153	-0.880140	0.266445
C	4.314427	-1.921552	0.863421
C	1.087314	-3.433256	1.291228
C	0.293069	-3.659561	2.404904
C	0.609504	-3.678355	0.010386
C	-0.997282	-4.141498	2.234276
C	-0.688232	-4.143791	-0.145518
C	-1.494561	-4.378915	0.960725
H	-2.017246	2.505315	1.441873
H	-1.677437	0.810050	-1.125113
H	-3.545481	-0.446802	-0.426337
H	-2.553373	-1.647716	0.393029
H	-3.863866	-0.852466	1.260691
H	-0.792476	-0.891293	2.144270
H	-0.748478	0.802621	2.639342
H	-2.130469	-0.197794	3.052252
H	-4.610369	1.792390	0.453651
H	2.408219	2.145028	-0.679708
H	1.128483	-1.043438	0.203595
H	4.794623	0.941694	-0.833654
H	6.069746	-0.852460	0.289858
H	0.685857	-3.468553	3.395819
H	1.236304	-3.515235	-0.857603
H	-1.614883	-4.325552	3.103795
H	-1.065712	-4.331751	-1.142301
H	-2.503139	-4.748282	0.829572

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	1.718981
Cl2	C15	1.720500
F3	C23	1.337254
O4	C16	1.411144
O4	C14	1.348880
O5	C14	1.202527
O6	C24	1.371711
O6	C21	1.353832
N7	C18	1.148305
C8	C12	1.507140
C8	C9	1.490326
C8	C10	1.525988
C8	C11	1.508500
C9	C13	1.480027
C9	H30	1.087604
C9	C10	1.507511
C10	H31	1.083989
C10	C14	1.469110
C11	H33	1.091614
C11	H32	1.090536
C11	H34	1.091730
C12	H36	1.087968
C12	H35	1.091951
C12	H37	1.091634
C13	H38	1.084332
C13	C15	1.325072
C16	H39	1.095747
C16	C18	1.465830
C16	C17	1.518725
C17	C20	1.387689
C17	C19	1.388207
C19	C21	1.387850
C19	H40	1.081423
C20	C22	1.386033
C20	H41	1.083008
C21	C23	1.389766
C22	H42	1.082200
C22	C23	1.376527
C24	C25	1.386475
C24	C26	1.388860
C25	H43	1.082903
C25	C27	1.387942
C26	C28	1.387464
C26	H44	1.083001
C27	C29	1.387655
C27	H45	1.082299
C28	C29	1.388965
C28	H46	1.082311
C29	H47	1.082064

Solvation input


CPCM Dielectric	-0.03103101Eh
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	-2149.93473562	Eh
Nuclear Repulsion	3028.29700580	Eh
Electronic Energy	-5178.23174143	Eh
One Electron Energy	-8969.34773633	Eh
Two Electron Energy	3791.11599490	Eh
Potential Energy	-4293.40580922	Eh
Kinetic Energy	2143.47107359	Eh
Virial Ratio	2.00301551
Dispersion correction	-0.028242803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43803	2.85368	-1.58436
y	-23.54343	22.69234	-0.85109
z	16.30161	-14.92100	1.38061
μ [Debye]			5.76301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93473562	Eh
Final Single Point Energy	-2149.96297843
CPCM Dielectric	-0.03103101	Eh
Nuclear Repulsion	3028.2970058	Eh
Dispersion correction	-0.028242803	Eh

Report data

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