Cyfluthrin_CONF1_water

Title:	Cyfluthrin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455192
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_CONF1_water
Cl	-2.108946	-0.535345	-2.124317
Cl	-4.538049	-1.200222	-0.721647
F	4.165262	-3.071834	0.455187
O	0.938805	2.279939	-0.097671
O	1.128866	1.909748	2.095585
O	1.618968	-2.684623	-0.280993
N	2.869241	3.053812	-2.651876
C	-1.931162	3.164267	0.591814
C	-1.886306	1.823461	-0.074187
C	-1.041658	2.077705	1.166987
C	-3.112798	3.549185	1.448774
C	-1.341783	4.341993	-0.145452
C	-2.994799	0.863709	0.003093
C	0.429860	2.085946	1.128263
C	-3.178395	-0.151580	-0.832278
C	2.343762	2.179955	-0.245486
C	2.844587	0.759803	-0.093662
C	2.617997	2.673257	-1.596515
C	1.994135	-0.306636	-0.339248
C	4.155241	0.533656	0.302418
C	2.431309	-1.602518	-0.118728
C	4.617342	-0.763961	0.458644
C	3.747085	-1.816722	0.264877
C	0.365711	-2.660809	0.293281
C	0.074034	-1.925220	1.435607
C	-0.603758	-3.446575	-0.311789
C	-1.210303	-1.975908	1.960130
C	-1.878474	-3.493919	0.231485
C	-2.190408	-2.756466	1.365452
H	-1.328282	1.801648	-1.002371
H	-1.406951	1.641145	2.089392
H	-3.937861	3.899408	0.826374
H	-3.479241	2.732104	2.068549
H	-2.834078	4.363433	2.119118
H	-0.893170	5.049708	0.553440
H	-0.589787	4.063864	-0.880371
H	-2.137028	4.865995	-0.677969
H	-3.727138	0.984155	0.791921
H	2.867292	2.837452	0.456530
H	0.975899	-0.148284	-0.672621
H	4.818626	1.365915	0.497006
H	5.637090	-0.956762	0.763256
H	0.824290	-1.315922	1.922381
H	-0.363019	-4.012210	-1.202351
H	-1.438545	-1.397786	2.846348
H	-2.634175	-4.103702	-0.244415
H	-3.188845	-2.785598	1.778634

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	1.720570
Cl2	C15	1.720624
F3	C23	1.336561
O4	C16	1.416245
O4	C14	1.341481
O5	C14	1.206386
O6	C24	1.378771
O6	C21	1.362784
N7	C18	1.149666
C8	C11	1.509571
C8	C10	1.517451
C8	C12	1.509294
C8	C9	1.497775
C9	H30	1.083232
C9	C10	1.522689
C9	C13	1.468282
C10	H31	1.083907
C10	C14	1.472051
C11	H34	1.090892
C11	H32	1.091223
C11	H33	1.089047
C12	H35	1.091130
C12	H37	1.091131
C12	H36	1.087639
C13	C15	1.327541
C13	H38	1.083087
C16	C17	1.513508
C16	C18	1.464183
C16	H39	1.095086
C17	C20	1.387745
C17	C19	1.385956
C19	H40	1.083059
C19	C21	1.385302
C20	H41	1.081942
C20	C22	1.386273
C21	C23	1.387192
C22	H42	1.081595
C22	C23	1.379565
C24	C26	1.386870
C24	C25	1.389631
C25	H43	1.082163
C25	C27	1.388242
C26	H44	1.082127
C26	C28	1.386466
C27	C29	1.386910
C27	H45	1.082452
C28	C29	1.388172
C28	H46	1.081388
C29	H47	1.080946

Solvation input


CPCM Dielectric	-0.03903575Eh
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	-2149.92163848	Eh
Nuclear Repulsion	3176.54399598	Eh
Electronic Energy	-5326.46563446	Eh
One Electron Energy	-9266.19489032	Eh
Two Electron Energy	3939.72925586	Eh
Potential Energy	-4293.38472176	Eh
Kinetic Energy	2143.46308327	Eh
Virial Ratio	2.00301314
Dispersion correction	-0.031683269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.31870	5.03501	-1.28369
y	22.81314	-21.33800	1.47514
z	14.91263	-13.31887	1.59376
μ [Debye]			6.41218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92163848	Eh
Final Single Point Energy	-2149.95332175
CPCM Dielectric	-0.03903575	Eh
Nuclear Repulsion	3176.54399598	Eh
Dispersion correction	-0.031683269	Eh

Report data

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