Cyfluthrin_beta_CONF122_water

Title:	Cyfluthrin_beta_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455619
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_CONF122_water
Cl	-0.361688	0.026144	-2.354446
Cl	-2.989977	-0.789710	-3.235574
F	2.958793	-2.926137	-1.449907
O	0.805163	2.331747	0.909850
O	1.283215	3.167342	-1.105294
O	1.424881	-2.874075	0.705827
N	2.546187	1.907305	3.685467
C	-2.142175	2.900978	0.376449
C	-1.794813	1.541643	-0.118248
C	-0.976502	2.736132	-0.584568
C	-1.934193	3.230757	1.834195
C	-3.333192	3.607140	-0.226506
C	-2.606387	0.802673	-1.109085
C	0.463197	2.790353	-0.303463
C	-2.064407	0.108551	-2.100027
C	2.174587	1.981393	1.101245
C	2.453035	0.647423	0.457348
C	2.363947	1.940083	2.550474
C	1.805016	-0.489623	0.933016
C	3.273751	0.575691	-0.656434
C	1.975807	-1.702076	0.289489
C	3.453814	-0.638769	-1.303121
C	2.799547	-1.753246	-0.831451
C	0.191154	-2.863834	1.320886
C	0.048732	-3.608681	2.480534
C	-0.886377	-2.182616	0.771532
C	-1.193925	-3.669883	3.097546
C	-2.117860	-2.240117	1.406030
C	-2.277583	-2.981982	2.569561
H	-1.292470	0.900971	0.602865
H	-1.186084	3.074061	-1.592902
H	-2.878727	3.109708	2.366741
H	-1.204533	2.590904	2.323708
H	-1.618776	4.267746	1.958488
H	-3.226494	4.687801	-0.122093
H	-3.457504	3.388845	-1.287537
H	-4.250298	3.313038	0.286401
H	-3.686080	0.803136	-1.011878
H	2.847181	2.748369	0.706871
H	1.165407	-0.431428	1.806683
H	3.774733	1.459467	-1.027342
H	4.087435	-0.716111	-2.176618
H	0.897757	-4.138402	2.893220
H	-0.772686	-1.617590	-0.143960
H	-1.308657	-4.253309	4.001518
H	-2.956903	-1.705765	0.979180
H	-3.241171	-3.025824	3.059037

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	1.723593
Cl2	C15	1.718435
F3	C23	1.335485
O4	C16	1.426430
O4	C14	1.341413
O5	C14	1.207263
O6	C21	1.360308
O6	C24	1.378581
N7	C18	1.149998
C8	C9	1.487675
C8	C11	1.508984
C8	C10	1.519711
C8	C12	1.510212
C9	C10	1.521148
C9	C13	1.478677
C9	H30	1.087572
C10	H31	1.083909
C10	C14	1.467887
C11	H34	1.091001
C11	H33	1.086940
C11	H32	1.091056
C12	H37	1.091170
C12	H35	1.090924
C12	H36	1.090364
C13	C15	1.325713
C13	H38	1.084060
C16	C17	1.507187
C16	C18	1.462131
C16	H39	1.093694
C17	C20	1.385363
C17	C19	1.392502
C19	H40	1.084334
C19	C21	1.383235
C20	H41	1.081488
C20	C22	1.387638
C21	C23	1.392003
C22	H42	1.081875
C22	C23	1.375717
C24	C26	1.388136
C24	C25	1.385592
C25	H43	1.082477
C25	C27	1.388757
C26	H44	1.081807
C26	C28	1.386522
C27	H45	1.081996
C27	C29	1.387909
C28	H46	1.082463
C28	C29	1.389129
C29	H47	1.081670

Solvation input


CPCM Dielectric	-0.03738500Eh
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	-2149.91953491	Eh
Nuclear Repulsion	3195.14887766	Eh
Electronic Energy	-5345.06841256	Eh
One Electron Energy	-9303.13326046	Eh
Two Electron Energy	3958.06484789	Eh
Potential Energy	-4293.38621615	Eh
Kinetic Energy	2143.46668124	Eh
Virial Ratio	2.00301048
Dispersion correction	-0.031371581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.56461	13.57074	-1.99387
y	17.05838	-16.24903	0.80934
z	21.91867	-21.88633	0.03235
μ [Debye]			5.47025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91953491	Eh
Final Single Point Energy	-2149.95090649
CPCM Dielectric	-0.037385	Eh
Nuclear Repulsion	3195.14887766	Eh
Dispersion correction	-0.031371581	Eh

Report data

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