Cyphenothrin_RR_CONF178_water

Title:	Cyphenothrin_RR_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458848
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_CONF178_water
O	-1.336684	1.929836	1.000702
O	-0.470840	2.115761	-1.052099
O	-1.056767	-3.047993	0.579714
N	-4.338453	1.673520	2.355633
C	2.124946	1.365696	0.618496
C	2.185287	2.791157	0.158543
C	0.946271	2.296208	0.875482
C	2.024430	0.277258	-0.422236
C	2.896680	0.937814	1.842816
C	3.029004	3.809717	0.813537
C	-0.312922	2.122286	0.143593
C	3.771803	4.714637	0.169701
C	3.838076	4.800601	-1.332698
C	4.591660	5.717248	0.921979
C	-2.579173	1.560514	0.426397
C	-2.560039	0.162354	-0.150669
C	-3.547216	1.629020	1.522179
C	-1.801860	-0.828692	0.458878
C	-3.308466	-0.117568	-1.283499
C	-1.795709	-2.104781	-0.081102
C	-3.306314	-1.405586	-1.800046
C	-2.554741	-2.406764	-1.206265
C	-0.359202	-3.991350	-0.134937
C	0.333233	-3.674169	-1.297199
C	-0.324898	-5.276566	0.385436
C	1.051241	-4.668525	-1.946251
C	0.407660	-6.257116	-0.268338
C	1.092124	-5.960720	-1.438902
H	2.060843	2.912954	-0.912833
H	0.828285	2.597695	1.910355
H	1.459432	-0.577700	-0.042977
H	1.559343	0.605916	-1.349231
H	3.025909	-0.078186	-0.671693
H	2.470970	0.022904	2.258550
H	3.936504	0.730087	1.582902
H	2.893587	1.688118	2.632099
H	3.031570	3.818159	1.899196
H	4.541012	5.569290	-1.652481
H	4.158322	3.860890	-1.785277
H	2.868889	5.050137	-1.769310
H	4.303611	6.737652	0.655672
H	4.488582	5.608450	2.001533
H	5.651532	5.623288	0.671122
H	-2.899085	2.278483	-0.336317
H	-1.210195	-0.624403	1.343056
H	-3.887116	0.663198	-1.760120
H	-3.893549	-1.633789	-2.679205
H	-2.563130	-3.406958	-1.619688
H	0.320154	-2.667421	-1.696130
H	-0.866113	-5.506092	1.294489
H	1.589010	-4.424241	-2.852922
H	0.433053	-7.259628	0.138001
H	1.656057	-6.729091	-1.950324

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	1.417746
O1	C11	1.348985
O2	C11	1.206093
O3	C23	1.373771
O3	C20	1.368343
N4	C17	1.150079
C5	C7	1.523538
C5	C6	1.499045
C5	C8	1.509279
C5	C9	1.509177
C6	C7	1.514641
C6	H29	1.085434
C6	C10	1.475920
C7	H30	1.084333
C7	C11	1.466792
C8	H31	1.092709
C8	H33	1.091572
C8	H32	1.087953
C9	H36	1.089006
C9	H35	1.091760
C9	H34	1.091386
C10	H37	1.085695
C10	C12	1.336097
C12	C13	1.506315
C12	C14	1.497771
C13	H38	1.089616
C13	H39	1.091074
C13	H40	1.091889
C14	H41	1.093214
C14	H42	1.089908
C14	H43	1.093200
C15	C17	1.463741
C15	C16	1.512687
C15	H44	1.095242
C16	C18	1.388724
C16	C19	1.386291
C18	H45	1.083315
C18	C20	1.385648
C19	H46	1.082404
C19	C21	1.387738
C20	C22	1.390437
C21	C22	1.385567
C21	H47	1.081592
C22	H48	1.082302
C23	C25	1.386991
C23	C24	1.389577
C24	H49	1.082986
C24	C26	1.387641
C25	C27	1.387638
C25	H50	1.082577
C26	H51	1.082092
C26	C28	1.388828
C27	H52	1.082029
C27	C28	1.388006
C28	H53	1.081650

Solvation input


CPCM Dielectric	-0.03631430Eh
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	-1210.09206020	Eh
Nuclear Repulsion	2479.14428219	Eh
Electronic Energy	-3689.23634239	Eh
One Electron Energy	-6569.63417000	Eh
Two Electron Energy	2880.39782761	Eh
Potential Energy	-2414.78461945	Eh
Kinetic Energy	1204.69255925	Eh
Virial Ratio	2.00448206
Dispersion correction	-0.026327901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.67964	-31.87471	1.80493
y	13.94980	-14.45967	-0.50987
z	-4.40476	3.08489	-1.31987
μ [Debye]			5.82941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0920602	Eh
Final Single Point Energy	-1210.1183881
CPCM Dielectric	-0.0363143	Eh
Nuclear Repulsion	2479.14428219	Eh
Dispersion correction	-0.026327901	Eh

Report data

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