Cyfluthrin_CONF35_water

Title:	Cyfluthrin_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455266
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_CONF35_water
Cl	-4.102624	3.554015	2.033531
Cl	-5.450324	4.477933	-0.342972
F	3.854672	-3.356978	1.149773
O	1.209057	1.868078	-1.187686
O	0.539409	1.845810	0.945645
O	2.097853	-3.118768	-0.945861
N	3.999272	2.200480	-2.890204
C	-1.972343	0.593381	-0.609755
C	-2.302401	1.912906	0.032164
C	-1.071649	1.794037	-0.835629
C	-2.747002	0.112272	-1.811541
C	-1.527946	-0.530485	0.294535
C	-3.399497	2.761433	-0.448541
C	0.266684	1.848581	-0.227577
C	-4.200552	3.492209	0.315869
C	2.555514	1.741810	-0.760021
C	2.872150	0.364042	-0.224332
C	3.354129	2.005730	-1.958193
C	2.293418	-0.761231	-0.801243
C	3.759893	0.231847	0.830704
C	2.615950	-2.019329	-0.327098
C	4.095968	-1.028198	1.304306
C	3.529345	-2.135881	0.716197
C	1.424155	-4.062627	-0.204383
C	1.417580	-5.351817	-0.718603
C	0.752489	-3.760566	0.971933
C	0.740967	-6.352689	-0.039013
C	0.086023	-4.777194	1.644634
C	0.077905	-6.073145	1.149156
H	-2.108420	1.953704	1.097962
H	-1.129325	2.222243	-1.830174
H	-2.988118	0.908241	-2.514403
H	-2.164300	-0.634273	-2.353283
H	-3.681085	-0.358858	-1.501428
H	-0.857135	-1.208804	-0.236529
H	-1.021363	-0.187073	1.194302
H	-2.396818	-1.109212	0.611679
H	-3.565089	2.816164	-1.517953
H	2.813530	2.503563	-0.016734
H	1.593641	-0.679197	-1.624233
H	4.199208	1.109050	1.287264
H	4.795498	-1.147730	2.120797
H	1.942344	-5.567659	-1.640720
H	0.736852	-2.753090	1.369907
H	0.742207	-7.358220	-0.438819
H	-0.432393	-4.546030	2.565923
H	-0.440649	-6.858281	1.682704

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	1.721561
Cl2	C15	1.722688
F3	C23	1.336003
O4	C16	1.418375
O4	C14	1.345458
O5	C14	1.204507
O6	C24	1.376419
O6	C21	1.363840
N7	C18	1.150122
C8	C10	1.517842
C8	C9	1.504043
C8	C12	1.509405
C8	C11	1.508593
C9	H30	1.084075
C9	C10	1.510611
C9	C13	1.467888
C10	H31	1.084346
C10	C14	1.470999
C11	H33	1.091034
C11	H34	1.091167
C11	H32	1.088907
C12	H37	1.091075
C12	H35	1.091848
C12	H36	1.088181
C13	H38	1.083540
C13	C15	1.326667
C16	H39	1.095133
C16	C17	1.511776
C16	C18	1.463918
C17	C20	1.385159
C17	C19	1.390682
C19	H40	1.083388
C19	C21	1.382625
C20	H41	1.082095
C20	C22	1.387429
C21	C23	1.391524
C22	H42	1.081798
C22	C23	1.376189
C24	C26	1.387838
C24	C25	1.387976
C25	H43	1.082712
C25	C27	1.386143
C26	H44	1.083345
C26	C28	1.389329
C27	H45	1.082099
C27	C29	1.389079
C28	H46	1.082112
C28	C29	1.387463
C29	H47	1.081670

Solvation input


CPCM Dielectric	-0.03945683Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92485555	Eh
Nuclear Repulsion	2940.69620812	Eh
Electronic Energy	-5090.62106367	Eh
One Electron Energy	-8794.27086252	Eh
Two Electron Energy	3703.64979885	Eh
Potential Energy	-4293.37510532	Eh
Kinetic Energy	2143.45024977	Eh
Virial Ratio	2.00302065
Dispersion correction	-0.025884385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.62215	-6.41658	-0.79444
y	-27.25605	26.43390	-0.82215
z	-5.00493	5.49570	0.49077
μ [Debye]			3.16239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92485555	Eh
Final Single Point Energy	-2149.95073994
CPCM Dielectric	-0.03945683	Eh
Nuclear Repulsion	2940.69620812	Eh
Dispersion correction	-0.025884385	Eh

Report data

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