Cyphenothrin_RR_CONF37_water

Title:	Cyphenothrin_RR_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458885
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_CONF37_water
O	-0.841555	1.052636	1.263346
O	-0.662519	2.145914	-0.678155
O	-1.658188	-3.177819	-1.466535
N	-3.229693	0.417388	3.443818
C	2.222727	0.837847	-0.526916
C	2.303433	2.303856	-0.279093
C	1.307657	1.474561	0.515179
C	1.661273	0.355376	-1.841555
C	3.275347	-0.084544	0.037330
C	3.446872	2.948560	0.409369
C	-0.128680	1.620148	0.267349
C	3.479036	4.226188	0.798681
C	2.332091	5.174003	0.629869
C	4.693013	4.810446	1.452618
C	-2.246085	1.015319	1.096032
C	-2.706212	-0.025126	0.094113
C	-2.780266	0.682936	2.418777
C	-1.903579	-1.120737	-0.200499
C	-3.959631	0.117307	-0.480455
C	-2.374715	-2.081079	-1.086596
C	-4.418004	-0.856283	-1.356871
C	-3.635117	-1.955269	-1.662285
C	-0.439194	-3.457456	-0.888774
C	0.683405	-3.426598	-1.700857
C	-0.347106	-3.820584	0.447729
C	1.918961	-3.766506	-1.165886
C	0.895281	-4.144980	0.973476
C	2.029691	-4.118997	0.171896
H	1.834279	2.907637	-1.050402
H	1.567350	1.249917	1.542997
H	1.128928	-0.589893	-1.719072
H	0.984880	1.067864	-2.308679
H	2.480385	0.181053	-2.541493
H	2.877399	-1.097098	0.128659
H	4.141490	-0.129457	-0.625313
H	3.622709	0.220508	1.023803
H	4.323906	2.334751	0.590518
H	1.447328	4.712280	0.194697
H	2.044041	5.596237	1.595895
H	2.617218	6.019925	-0.000892
H	5.498419	4.082867	1.550161
H	5.073437	5.661319	0.881837
H	4.455939	5.190250	2.449589
H	-2.644297	1.997710	0.819712
H	-0.926931	-1.221910	0.253691
H	-4.573686	0.978117	-0.247320
H	-5.394221	-0.756247	-1.811823
H	-3.990088	-2.711129	-2.351126
H	0.590486	-3.146504	-2.742412
H	-1.231474	-3.850691	1.071789
H	2.796174	-3.747179	-1.798963
H	0.973620	-4.423045	2.016100
H	2.994338	-4.376639	0.588283

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	C11	1.349915
O1	C15	1.414953
O2	C11	1.206396
O3	C23	1.377661
O3	C20	1.364039
N4	C17	1.150308
C5	C6	1.488997
C5	C9	1.509035
C5	C8	1.508736
C5	C7	1.526014
C6	H29	1.086082
C6	C10	1.482254
C6	C7	1.519924
C7	H30	1.083658
C7	C11	1.464814
C8	H31	1.091754
C8	H33	1.091442
C8	H32	1.087820
C9	H34	1.091773
C9	H36	1.089425
C9	H35	1.091475
C10	C12	1.336013
C10	H37	1.085709
C12	C14	1.497575
C12	C13	1.497442
C13	H40	1.093042
C13	H38	1.088746
C13	H39	1.092914
C14	H42	1.092931
C14	H41	1.089754
C14	H43	1.092889
C15	H44	1.095453
C15	C17	1.464746
C15	C16	1.515943
C16	C19	1.386173
C16	C18	1.389741
C18	H45	1.081834
C18	C20	1.389026
C19	C21	1.387836
C19	H46	1.082779
C20	C22	1.391352
C21	H47	1.081660
C21	C22	1.383459
C22	H48	1.082511
C23	C25	1.388014
C23	C24	1.385879
C24	H49	1.082554
C24	C26	1.388643
C25	C27	1.387504
C25	H50	1.082804
C26	H51	1.081972
C26	C28	1.387866
C27	H52	1.081907
C27	C28	1.389277
C28	H53	1.081805

Solvation input


CPCM Dielectric	-0.03511410Eh
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	-1210.09235186	Eh
Nuclear Repulsion	2556.66474452	Eh
Electronic Energy	-3766.75709639	Eh
One Electron Energy	-6724.61738599	Eh
Two Electron Energy	2957.86028960	Eh
Potential Energy	-2414.78585849	Eh
Kinetic Energy	1204.69350663	Eh
Virial Ratio	2.00448151
Dispersion correction	-0.028689568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.54946	-28.81107	1.73839
y	16.22382	-16.12604	0.09778
z	-2.89820	2.12257	-0.77564
μ [Debye]			4.84489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09235186	Eh
Final Single Point Energy	-1210.12104143
CPCM Dielectric	-0.0351141	Eh
Nuclear Repulsion	2556.66474452	Eh
Dispersion correction	-0.028689568	Eh

Report data

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