Cyfluthrin_CONF81_octanol

Title:	Cyfluthrin_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455183
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_CONF81_octanol
Cl	-2.914327	5.833656	0.739675
Cl	-4.821819	5.713944	-1.421292
F	2.665684	-3.191540	2.697624
O	0.558865	0.969283	-1.474333
O	0.564828	2.166823	0.412215
O	0.889478	-3.667229	0.675202
N	2.815398	-0.171401	-3.590927
C	-2.495980	1.364590	0.258816
C	-2.303869	2.828432	-0.018403
C	-1.483638	1.809723	-0.781624
C	-3.711766	0.642310	-0.268569
C	-2.035563	0.840430	1.596809
C	-3.300692	3.616319	-0.752616
C	-0.038821	1.702139	-0.519102
C	-3.624039	4.879359	-0.505146
C	1.937305	0.678000	-1.281216
C	2.152337	-0.369309	-0.215598
C	2.411516	0.202173	-2.583279
C	1.455791	-1.572141	-0.282288
C	3.031282	-0.129708	0.828617
C	1.628500	-2.525553	0.703190
C	3.220709	-1.087844	1.814776
C	2.512121	-2.266111	1.747169
C	1.524395	-4.880900	0.605458
C	2.790547	-5.039210	0.059377
C	0.813558	-5.974244	1.081785
C	3.348528	-6.310075	0.008675
C	1.382183	-7.236556	1.017350
C	2.653746	-7.411522	0.486369
H	-1.757997	3.361896	0.751456
H	-1.772537	1.618822	-1.809151
H	-3.530454	-0.433876	-0.279968
H	-4.574617	0.825078	0.374684
H	-3.981704	0.934610	-1.282619
H	-1.240095	1.433111	2.043242
H	-2.873645	0.844215	2.296188
H	-1.684253	-0.189929	1.510759
H	-3.822247	3.135922	-1.571853
H	2.504766	1.583397	-1.041294
H	0.768080	-1.779781	-1.094130
H	3.571666	0.806183	0.884311
H	3.899542	-0.912441	2.639115
H	3.344559	-4.194794	-0.331872
H	-0.174639	-5.834363	1.501949
H	4.337150	-6.433345	-0.414519
H	0.827982	-8.086981	1.393203
H	3.097331	-8.397447	0.443820

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	1.721614
Cl2	C15	1.723523
F3	C23	1.335427
O4	C14	1.344162
O4	C16	1.422054
O5	C14	1.203194
O6	C21	1.360280
O6	C24	1.371489
N7	C18	1.148056
C8	C12	1.508958
C8	C11	1.509291
C8	C9	1.502195
C8	C10	1.518386
C9	H30	1.084086
C9	C13	1.467478
C9	C10	1.514283
C10	C14	1.472409
C10	H31	1.084305
C11	H32	1.091412
C11	H34	1.089313
C11	H33	1.091646
C12	H35	1.087815
C12	H37	1.092000
C12	H36	1.091571
C13	H38	1.083490
C13	C15	1.327051
C16	C17	1.509515
C16	C18	1.465147
C16	H39	1.095134
C17	C20	1.385763
C17	C19	1.391556
C19	C21	1.382024
C19	H40	1.084043
C20	C22	1.387954
C20	H41	1.082132
C21	C23	1.392117
C22	H42	1.082181
C22	C23	1.376583
C24	C26	1.388372
C24	C25	1.387951
C25	H43	1.083071
C25	C27	1.388889
C26	C28	1.385972
C26	H44	1.082884
C27	C29	1.387119
C27	H45	1.082433
C28	C29	1.389038
C28	H46	1.082417
C29	H47	1.081955

Solvation input


CPCM Dielectric	-0.03252125Eh
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	-2149.93971138	Eh
Nuclear Repulsion	2868.90530187	Eh
Electronic Energy	-5018.84501325	Eh
One Electron Energy	-8650.99645577	Eh
Two Electron Energy	3632.15144252	Eh
Potential Energy	-4293.40103640	Eh
Kinetic Energy	2143.46132503	Eh
Virial Ratio	2.00302239
Dispersion correction	-0.023953822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.47126	-5.85866	-0.38740
y	-32.95271	32.30202	-0.65069
z	3.64190	-2.90437	0.73753
μ [Debye]			2.68688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93971138	Eh
Final Single Point Energy	-2149.9636652
CPCM Dielectric	-0.03252125	Eh
Nuclear Repulsion	2868.90530187	Eh
Dispersion correction	-0.023953822	Eh

Report data

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