Cyfluthrin_CONF270_water

Title:	Cyfluthrin_CONF270_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455246
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_CONF270_water
Cl	-2.792677	3.200186	-2.548877
Cl	-5.375649	4.135437	-1.654609
F	4.484081	-1.923020	2.577483
O	-0.035896	0.604971	-0.889135
O	0.843136	2.600526	-0.387026
O	2.247218	-3.201657	1.973270
N	0.660301	-1.599240	-3.253216
C	-1.570518	2.742129	1.612388
C	-1.897323	3.510662	0.380501
C	-1.408746	2.085549	0.245444
C	-2.699829	2.191008	2.447778
C	-0.366809	3.144104	2.427610
C	-3.292432	3.831524	0.006962
C	-0.090767	1.837916	-0.351329
C	-3.758637	3.731594	-1.229137
C	1.215207	0.194149	-1.434811
C	2.115292	-0.379250	-0.370922
C	0.886388	-0.808499	-2.449457
C	1.737485	-1.545220	0.286094
C	3.289346	0.272601	-0.024692
C	2.548865	-2.074983	1.272818
C	4.095926	-0.241742	0.980876
C	3.719655	-1.406611	1.611783
C	1.711933	-4.286451	1.317037
C	0.785383	-5.041592	2.019439
C	2.107614	-4.650849	0.036912
C	0.242357	-6.172921	1.427840
C	1.544776	-5.777317	-0.545891
C	0.612354	-6.541633	0.142261
H	-1.169872	4.267336	0.096820
H	-2.158635	1.339390	0.010910
H	-3.066193	2.951403	3.140297
H	-3.542875	1.852805	1.844308
H	-2.355136	1.342057	3.040002
H	-0.682613	3.821885	3.223073
H	0.093606	2.274755	2.899816
H	0.394531	3.659895	1.847003
H	-3.966190	4.189072	0.777198
H	1.715156	1.019751	-1.949988
H	0.814617	-2.050002	0.024151
H	3.583091	1.179943	-0.535134
H	5.014733	0.253675	1.265346
H	0.493800	-4.746933	3.019100
H	2.841879	-4.072028	-0.508712
H	-0.480341	-6.762448	1.976052
H	1.846032	-6.058907	-1.546034
H	0.179233	-7.418371	-0.319591

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	1.719647
Cl2	C15	1.720129
F3	C23	1.335516
O4	C14	1.346254
O4	C16	1.425411
O5	C14	1.206243
O6	C21	1.360521
O6	C24	1.376208
N7	C18	1.149963
C8	C9	1.488284
C8	C12	1.508339
C8	C11	1.508958
C8	C10	1.525058
C9	C13	1.479464
C9	H30	1.087297
C9	C10	1.512579
C10	C14	1.467831
C10	H31	1.083556
C11	H34	1.090991
C11	H33	1.090543
C11	H32	1.091790
C12	H35	1.091733
C12	H37	1.087558
C12	H36	1.091205
C13	C15	1.324867
C13	H38	1.083999
C16	C17	1.506917
C16	H39	1.094064
C16	C18	1.463875
C17	C20	1.386790
C17	C19	1.390645
C19	C21	1.382972
C19	H40	1.084022
C20	C22	1.387907
C20	H41	1.081715
C21	C23	1.390096
C22	C23	1.377150
C22	H42	1.081928
C24	C25	1.386399
C24	C26	1.388549
C25	H43	1.082205
C25	C27	1.387361
C26	H44	1.082536
C26	C28	1.387579
C27	H45	1.081837
C27	C29	1.387645
C28	C29	1.388216
C28	H46	1.081820
C29	H47	1.081467

Solvation input


CPCM Dielectric	-0.03557748Eh
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	-2149.92317068	Eh
Nuclear Repulsion	2922.93070142	Eh
Electronic Energy	-5072.85387210	Eh
One Electron Energy	-8759.41721067	Eh
Two Electron Energy	3686.56333857	Eh
Potential Energy	-4293.38888776	Eh
Kinetic Energy	2143.46571708	Eh
Virial Ratio	2.00301262
Dispersion correction	-0.024567562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.69409	-7.06379	-0.36970
y	-11.25857	12.11431	0.85574
z	20.36398	-18.79243	1.57155
μ [Debye]			4.64442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92317068	Eh
Final Single Point Energy	-2149.94773824
CPCM Dielectric	-0.03557748	Eh
Nuclear Repulsion	2922.93070142	Eh
Dispersion correction	-0.024567562	Eh

Report data

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