Cyfluthrin_beta_CONF15_water

Title:	Cyfluthrin_beta_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455631
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_beta_CONF15_water
Cl	-4.030163	4.148866	-1.125168
Cl	-5.695558	3.476874	1.131176
F	5.085909	-2.898938	-1.478223
O	1.036751	1.043456	1.336852
O	0.669775	2.057408	-0.625995
O	2.469537	-3.054619	-1.267505
N	3.347028	1.355098	3.657398
C	-1.933248	0.243041	-0.408517
C	-2.279941	1.689127	-0.197835
C	-1.149048	1.069528	0.596381
C	-1.318122	-0.145912	-1.728869
C	-2.810429	-0.841036	0.168775
C	-3.490162	2.087755	0.531175
C	0.242343	1.468059	0.332913
C	-4.286552	3.100387	0.215304
C	2.430070	1.243149	1.211413
C	3.124521	0.119403	0.463244
C	2.929059	1.310691	2.586900
C	2.410042	-0.961485	-0.033195
C	4.500171	0.190901	0.291903
C	3.076266	-1.982095	-0.696906
C	5.170217	-0.828898	-0.364744
C	4.455204	-1.903631	-0.844307
C	1.232464	-3.479305	-0.838499
C	0.946389	-3.673698	0.506366
C	0.297821	-3.774225	-1.818712
C	-0.303156	-4.158678	0.864250
C	-0.941855	-4.275316	-1.446332
C	-1.249190	-4.463547	-0.106145
H	-1.970101	2.350484	-0.999054
H	-1.358407	0.836972	1.634206
H	-2.108938	-0.428003	-2.425956
H	-0.745356	0.652793	-2.194630
H	-0.663493	-1.011674	-1.608104
H	-3.176842	-0.612083	1.168403
H	-3.673422	-1.015544	-0.475912
H	-2.250403	-1.775497	0.232878
H	-3.764259	1.510847	1.406483
H	2.657092	2.204112	0.736761
H	1.337761	-1.030027	0.090602
H	5.059076	1.036989	0.672251
H	6.243223	-0.790903	-0.498048
H	1.682415	-3.453812	1.269409
H	0.541680	-3.620242	-2.862145
H	-0.532560	-4.306290	1.911294
H	-1.669919	-4.511959	-2.210801
H	-2.218941	-4.846578	0.181833

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	1.721020
Cl2	C15	1.722168
F3	C23	1.338011
O4	C16	1.413135
O4	C14	1.348801
O5	C14	1.203966
O6	C24	1.376501
O6	C21	1.357944
N7	C18	1.150059
C8	C11	1.507645
C8	C9	1.501915
C8	C10	1.519168
C8	C12	1.509283
C9	H30	1.084134
C9	C13	1.467990
C9	C10	1.514464
C10	H31	1.083972
C10	C14	1.471126
C11	H33	1.087623
C11	H34	1.092093
C11	H32	1.091282
C12	H37	1.091309
C12	H35	1.089006
C12	H36	1.091252
C13	C15	1.326437
C13	H38	1.083566
C16	H39	1.095574
C16	C18	1.464758
C16	C17	1.518165
C17	C20	1.388122
C17	C19	1.387534
C19	C21	1.387808
C19	H40	1.081578
C20	C22	1.385690
C20	H41	1.083007
C21	C23	1.389012
C22	H42	1.081922
C22	C23	1.377053
C24	C25	1.388629
C24	C26	1.386129
C25	C27	1.387317
C25	H43	1.082737
C26	H44	1.082557
C26	C28	1.388004
C27	C29	1.389098
C27	H45	1.081997
C28	C29	1.387799
C28	H46	1.081892
C29	H47	1.081694

Solvation input


CPCM Dielectric	-0.03786439Eh
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	-2149.92403986	Eh
Nuclear Repulsion	2981.37343179	Eh
Electronic Energy	-5131.29747165	Eh
One Electron Energy	-8875.07573616	Eh
Two Electron Energy	3743.77826451	Eh
Potential Energy	-4293.35848997	Eh
Kinetic Energy	2143.43445012	Eh
Virial Ratio	2.00302766
Dispersion correction	-0.027422913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.47688	-3.57794	-1.10106
y	-25.19650	24.07097	-1.12553
z	-2.40859	2.08794	-0.32065
μ [Debye]			4.08428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92403986	Eh
Final Single Point Energy	-2149.95146277
CPCM Dielectric	-0.03786439	Eh
Nuclear Repulsion	2981.37343179	Eh
Dispersion correction	-0.027422913	Eh

Report data

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