Cyphenothrin_RR_CONF800_water

Title:	Cyphenothrin_RR_CONF800_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458923
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF800_water
O	-1.772610	2.458927	-0.324810
O	-0.594192	1.755900	1.435832
O	-1.323771	-3.055515	0.939271
N	-3.776261	1.668415	2.361181
C	1.435575	4.009184	0.502089
C	1.877969	2.662225	0.059574
C	0.450629	3.115505	-0.239417
C	1.260842	4.275432	1.976193
C	1.880641	5.224892	-0.274723
C	2.821083	2.419717	-1.057731
C	-0.640976	2.386051	0.406619
C	2.936557	1.251474	-1.696143
C	2.095198	0.051565	-1.383187
C	3.948339	1.054558	-2.782422
C	-2.795584	1.509199	-0.056926
C	-2.359524	0.121630	-0.466857
C	-3.294862	1.593790	1.318965
C	-2.029871	-0.865840	0.450845
C	-2.224417	-0.119681	-1.830149
C	-1.579814	-2.096198	-0.004941
C	-1.766106	-1.351244	-2.269129
C	-1.442472	-2.349155	-1.362719
C	-0.181372	-3.811791	0.834474
C	-0.269259	-5.144191	1.211364
C	1.028854	-3.267130	0.422187
C	0.868662	-5.937993	1.175016
C	2.155374	-4.076223	0.381102
C	2.082718	-5.411953	0.754360
H	1.919919	1.926702	0.858384
H	0.247905	3.413945	-1.260909
H	2.184957	4.690518	2.382276
H	0.468702	5.005460	2.150600
H	1.028467	3.380327	2.549289
H	2.858883	5.563047	0.071768
H	1.952325	5.036753	-1.345631
H	1.176866	6.046133	-0.131245
H	3.471769	3.238329	-1.350636
H	2.703589	-0.732993	-0.919906
H	1.259372	0.263346	-0.714748
H	1.684954	-0.381402	-2.300300
H	3.463417	0.794546	-3.726619
H	4.553309	1.945919	-2.946719
H	4.621658	0.227366	-2.543672
H	-3.625497	1.823740	-0.694089
H	-2.123389	-0.701726	1.517229
H	-2.481583	0.648850	-2.547932
H	-1.670626	-1.543342	-3.329246
H	-1.098762	-3.313243	-1.715190
H	-1.218153	-5.554442	1.533121
H	1.102841	-2.223993	0.140404
H	0.799531	-6.977023	1.469491
H	3.097475	-3.651964	0.058535
H	2.965302	-6.036418	0.720601

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.421345
O1	C11	1.349405
O2	C11	1.207708
O3	C23	1.374049
O3	C20	1.370176
N4	C17	1.150447
C5	C6	1.485204
C5	C8	1.508112
C5	C9	1.509790
C5	C7	1.522699
C6	H29	1.086670
C6	C10	1.482108
C6	C7	1.527140
C7	H30	1.083333
C7	C11	1.463239
C8	H33	1.087957
C8	H31	1.091416
C8	H32	1.091258
C9	H36	1.091019
C9	H35	1.089669
C9	H34	1.091495
C10	C12	1.336299
C10	H37	1.085961
C12	C13	1.498535
C12	C14	1.497491
C13	H39	1.090994
C13	H40	1.094010
C13	H38	1.095582
C14	H41	1.092824
C14	H43	1.092981
C14	H42	1.089728
C15	C17	1.466121
C15	H44	1.092551
C15	C16	1.511138
C16	C19	1.391061
C16	C18	1.387784
C18	C20	1.387110
C18	H45	1.082984
C19	H46	1.082583
C19	C21	1.385460
C20	C22	1.387952
C21	H47	1.081603
C21	C22	1.386414
C22	H48	1.082515
C23	C24	1.387465
C23	C25	1.389706
C24	C26	1.387915
C24	H49	1.082697
C25	C27	1.387576
C25	H50	1.083056
C26	H51	1.082164
C26	C28	1.388381
C27	H52	1.082404
C27	C28	1.388803
C28	H53	1.081689

Solvation input


CPCM Dielectric	-0.03855335Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09028177	Eh
Nuclear Repulsion	2550.03461963	Eh
Electronic Energy	-3760.12490141	Eh
One Electron Energy	-6711.79716412	Eh
Two Electron Energy	2951.67226271	Eh
Potential Energy	-2414.78490399	Eh
Kinetic Energy	1204.69462222	Eh
Virial Ratio	2.00447886
Dispersion correction	-0.028438296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.90413	-26.26717	1.63696
y	12.25678	-12.27898	-0.02220
z	-11.69107	8.38823	-3.30284
μ [Debye]			9.36984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09028177	Eh
Final Single Point Energy	-1210.11872007
CPCM Dielectric	-0.03855335	Eh
Nuclear Repulsion	2550.03461963	Eh
Dispersion correction	-0.028438296	Eh

Report data

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