Cyfluthrin_CONF143_octanol

Title:	Cyfluthrin_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455051
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_CONF143_octanol
Cl	-2.573833	6.224976	-0.537360
Cl	-4.777583	5.526770	-2.264231
F	2.520329	-3.074880	3.219269
O	0.253734	0.673450	-1.187574
O	0.542246	2.298773	0.320816
O	1.050963	-3.958195	1.102749
N	2.271308	-0.699506	-3.414287
C	-2.538875	1.900707	0.733243
C	-2.293739	3.114941	-0.111748
C	-1.651692	1.793004	-0.494381
C	-3.859225	1.173455	0.649215
C	-1.950432	1.884612	2.122714
C	-3.327087	3.673194	-0.990736
C	-0.191292	1.652376	-0.381461
C	-3.522826	4.964242	-1.225975
C	1.641927	0.358497	-1.110064
C	1.920849	-0.582444	0.033765
C	1.976910	-0.240704	-2.403728
C	1.399540	-1.872951	0.016732
C	2.653658	-0.144210	1.126807
C	1.607466	-2.716386	1.091087
C	2.867158	-0.985035	2.209434
C	2.336065	-2.255020	2.182844
C	1.850002	-5.061924	0.970656
C	3.181952	-5.001455	0.584347
C	1.240027	-6.285469	1.221367
C	3.904581	-6.182432	0.464010
C	1.974095	-7.452981	1.091413
C	3.311349	-7.409696	0.716478
H	-1.610132	3.833752	0.325749
H	-2.092990	1.264779	-1.331764
H	-3.753428	0.161283	1.043533
H	-4.616055	1.684196	1.247551
H	-4.238967	1.085034	-0.368045
H	-1.694681	0.867462	2.425821
H	-1.061254	2.501921	2.225069
H	-2.691021	2.261892	2.830367
H	-3.991342	2.982293	-1.495880
H	2.247770	1.264114	-1.009770
H	0.825660	-2.237611	-0.827995
H	3.061924	0.857470	1.144543
H	3.431474	-0.653187	3.071074
H	3.666142	-4.057692	0.367342
H	0.198142	-6.318240	1.515061
H	4.944214	-6.132824	0.166623
H	1.495044	-8.403512	1.288577
H	3.882187	-8.323783	0.619989

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	1.721694
Cl2	C15	1.723029
F3	C23	1.334279
O4	C14	1.343935
O4	C16	1.425582
O5	C14	1.203786
O6	C21	1.360853
O6	C24	1.368989
N7	C18	1.148216
C8	C12	1.509024
C8	C9	1.499488
C8	C11	1.509729
C8	C10	1.518471
C9	H30	1.084164
C9	C13	1.466995
C9	C10	1.518601
C10	C14	1.471494
C10	H31	1.083963
C11	H34	1.089422
C11	H32	1.091408
C11	H33	1.091629
C12	H37	1.091597
C12	H36	1.087283
C12	H35	1.091731
C13	C15	1.326822
C13	H38	1.083397
C16	C17	1.507154
C16	C18	1.464521
C16	H39	1.094188
C17	C20	1.387011
C17	C19	1.391927
C19	C21	1.381613
C19	H40	1.084379
C20	C22	1.387318
C20	H41	1.081831
C21	C23	1.391276
C22	H42	1.082127
C22	C23	1.376818
C24	C26	1.389960
C24	C25	1.388158
C25	H43	1.082691
C25	C27	1.389741
C26	C28	1.385218
C26	H44	1.082984
C27	C29	1.386305
C27	H45	1.082468
C28	C29	1.389496
C28	H46	1.082531
C29	H47	1.081999

Solvation input


CPCM Dielectric	-0.03151723Eh
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	-2149.93971555	Eh
Nuclear Repulsion	2842.72765166	Eh
Electronic Energy	-4992.66736721	Eh
One Electron Energy	-8598.54459470	Eh
Two Electron Energy	3605.87722748	Eh
Potential Energy	-4293.40278449	Eh
Kinetic Energy	2143.46306894	Eh
Virial Ratio	2.00302158
Dispersion correction	-0.023343687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78680	-6.20951	-0.42271
y	-29.43919	29.06064	-0.37855
z	12.16369	-10.90964	1.25404
μ [Debye]			3.49866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93971555	Eh
Final Single Point Energy	-2149.96305924
CPCM Dielectric	-0.03151723	Eh
Nuclear Repulsion	2842.72765166	Eh
Dispersion correction	-0.023343687	Eh

Report data

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