Cyfluthrin_CONF47_octanol

Title:	Cyfluthrin_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455154
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_CONF47_octanol
Cl	-5.383983	1.309250	-0.324296
Cl	-5.835764	4.154278	-0.486839
F	4.164730	-2.773196	-2.006255
O	1.044997	2.020006	0.586429
O	-0.441003	0.353275	0.592102
O	3.261945	-3.479705	0.368399
N	3.823042	2.773923	2.180260
C	-1.335130	2.041629	-1.965479
C	-2.370839	2.040210	-0.874727
C	-0.942061	2.403287	-0.544456
C	-1.303864	3.165598	-2.971304
C	-0.929120	0.712222	-2.552719
C	-3.403033	3.081186	-0.790120
C	-0.136382	1.469399	0.262307
C	-4.692554	2.867987	-0.561729
C	1.958456	1.180570	1.280602
C	2.557230	0.121754	0.384310
C	2.996896	2.084310	1.779732
C	2.591951	-1.194830	0.820413
C	3.068460	0.466778	-0.860639
C	3.137179	-2.177960	0.008565
C	3.615825	-0.511566	-1.675330
C	3.640465	-1.817364	-1.234641
C	2.264832	-4.107466	1.069899
C	2.665991	-5.031853	2.023086
C	0.917946	-3.887678	0.810757
C	1.705807	-5.743125	2.727460
C	-0.030469	-4.598713	1.532636
C	0.355303	-5.525770	2.491467
H	-2.674894	1.052647	-0.546713
H	-0.718325	3.452315	-0.383711
H	-0.327642	3.207940	-3.457171
H	-2.053284	3.003884	-3.748575
H	-1.487299	4.143944	-2.528753
H	0.106176	0.742602	-2.898729
H	-1.026516	-0.117311	-1.855171
H	-1.557563	0.485130	-3.415679
H	-3.097972	4.112383	-0.923214
H	1.483733	0.715694	2.150985
H	2.193303	-1.453336	1.794069
H	3.048159	1.492378	-1.206508
H	4.017259	-0.263363	-2.649272
H	3.720825	-5.195015	2.205957
H	0.602290	-3.176795	0.057107
H	2.020036	-6.465439	3.469740
H	-1.080748	-4.427006	1.334778
H	-0.391447	-6.076184	3.048467

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	1.721659
Cl2	C15	1.722522
F3	C23	1.335611
O4	C16	1.421596
O4	C14	1.343086
O5	C14	1.203034
O6	C21	1.356314
O6	C24	1.371284
N7	C18	1.148262
C8	C9	1.504139
C8	C11	1.508631
C8	C10	1.518093
C8	C12	1.508979
C9	C13	1.468405
C9	C10	1.510732
C9	H30	1.084123
C10	H31	1.084600
C10	C14	1.473815
C11	H32	1.091269
C11	H34	1.089340
C11	H33	1.091756
C12	H36	1.088202
C12	H35	1.092009
C12	H37	1.091426
C13	H38	1.083579
C13	C15	1.326831
C16	H39	1.095006
C16	C18	1.464320
C16	C17	1.510947
C17	C20	1.389351
C17	C19	1.387366
C19	H40	1.083398
C19	C21	1.386692
C20	C22	1.385816
C20	H41	1.082540
C21	C23	1.388844
C22	H42	1.082274
C22	C23	1.378377
C24	C26	1.389087
C24	C25	1.387078
C25	H43	1.082930
C25	C27	1.387085
C26	H44	1.083043
C26	C28	1.387866
C27	C29	1.388091
C27	H45	1.082339
C28	C29	1.388385
C28	H46	1.082459
C29	H47	1.082054

Solvation input


CPCM Dielectric	-0.03291783Eh
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	-2149.93901377	Eh
Nuclear Repulsion	2900.56174320	Eh
Electronic Energy	-5050.50075698	Eh
One Electron Energy	-8714.03190799	Eh
Two Electron Energy	3663.53115102	Eh
Potential Energy	-4293.40542802	Eh
Kinetic Energy	2143.46641425	Eh
Virial Ratio	2.00301969
Dispersion correction	-0.024410903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.01445	-14.71690	-0.70244
y	-9.28737	9.44645	0.15908
z	-5.75603	4.80055	-0.95547
μ [Debye]			3.04132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93901377	Eh
Final Single Point Energy	-2149.96342468
CPCM Dielectric	-0.03291783	Eh
Nuclear Repulsion	2900.5617432	Eh
Dispersion correction	-0.024410903	Eh

Report data

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