Cyphenothrin_RR_CONF185_water

Title:	Cyphenothrin_RR_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458850
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_CONF185_water
O	-0.958264	1.851929	-0.711397
O	0.877779	0.586777	-0.558499
O	-2.159842	-3.942285	0.186941
N	-3.899824	1.686971	-2.191404
C	1.471406	2.721632	1.703949
C	2.369808	2.945740	0.528578
C	0.885840	2.827072	0.297866
C	1.517599	1.393721	2.417722
C	1.166159	3.879913	2.618950
C	3.036363	4.251070	0.279197
C	0.324429	1.639273	-0.355652
C	4.211175	4.608473	0.803597
C	4.996073	3.736138	1.733729
C	4.837168	5.933070	0.491500
C	-1.660119	0.735905	-1.235932
C	-1.972878	-0.300266	-0.178144
C	-2.907046	1.287115	-1.769783
C	-1.878719	-1.643893	-0.508485
C	-2.375728	0.095180	1.091777
C	-2.184192	-2.601408	0.451069
C	-2.677570	-0.874001	2.036047
C	-2.580189	-2.221601	1.725476
C	-1.244310	-4.457100	-0.700625
C	-1.700812	-5.404780	-1.604228
C	0.097148	-4.098068	-0.659265
C	-0.800803	-6.001562	-2.476531
C	0.982540	-4.693963	-1.545439
C	0.540383	-5.645485	-2.455809
H	2.940011	2.068063	0.234952
H	0.346570	3.747603	0.101904
H	0.531926	1.111700	2.793942
H	1.887963	0.582252	1.794871
H	2.185460	1.470709	3.277687
H	1.964177	3.999780	3.354947
H	1.064643	4.822639	2.082737
H	0.237455	3.703559	3.164545
H	2.525561	4.949574	-0.377462
H	5.979590	3.509928	1.313666
H	5.178712	4.252523	2.679482
H	4.502555	2.791954	1.959447
H	4.215620	6.537121	-0.169131
H	5.017116	6.504907	1.405330
H	5.811260	5.802536	0.013234
H	-1.117305	0.278369	-2.069829
H	-1.571500	-1.931751	-1.506615
H	-2.457126	1.143005	1.349702
H	-2.988284	-0.578957	3.029186
H	-2.812569	-2.976170	2.465892
H	-2.748592	-5.676491	-1.620688
H	0.453813	-3.365209	0.053628
H	-1.155955	-6.743029	-3.180077
H	2.027388	-4.414271	-1.516235
H	1.237508	-6.107649	-3.141840

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	1.347991
O1	C15	1.418889
O2	C11	1.206272
O3	C20	1.366861
O3	C23	1.375139
N4	C17	1.150329
C5	C7	1.526786
C5	C8	1.508295
C5	C6	1.496278
C5	C9	1.507321
C6	C7	1.506476
C6	H29	1.087044
C6	C10	1.486732
C7	H30	1.084708
C7	C11	1.467356
C8	H31	1.092075
C8	H33	1.091561
C8	H32	1.087931
C9	H34	1.092196
C9	H35	1.089294
C9	H36	1.091451
C10	C12	1.335259
C10	H37	1.086291
C12	C14	1.497942
C12	C13	1.497391
C13	H38	1.093128
C13	H39	1.092913
C13	H40	1.089033
C14	H42	1.092915
C14	H41	1.089786
C14	H43	1.092993
C15	C16	1.513401
C15	H44	1.095158
C15	C17	1.464123
C16	C19	1.389736
C16	C18	1.386840
C18	C20	1.389566
C18	H45	1.083286
C19	C21	1.386386
C19	H46	1.082168
C20	C22	1.387509
C21	H47	1.081628
C21	C22	1.386349
C22	H48	1.082400
C23	C25	1.389289
C23	C24	1.386719
C24	H49	1.082562
C24	C26	1.388192
C25	H50	1.082824
C25	C27	1.387197
C26	H51	1.082074
C26	C28	1.387804
C27	C28	1.389126
C27	H52	1.082029
C28	H53	1.081766

Solvation input


CPCM Dielectric	-0.03554281Eh
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	-1210.09221233	Eh
Nuclear Repulsion	2453.56364867	Eh
Electronic Energy	-3663.65586100	Eh
One Electron Energy	-6518.54474564	Eh
Two Electron Energy	2854.88888464	Eh
Potential Energy	-2414.78561317	Eh
Kinetic Energy	1204.69340084	Eh
Virial Ratio	2.00448148
Dispersion correction	-0.026258165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.36148	-29.44883	1.91266
y	23.73246	-23.42439	0.30808
z	16.26373	-15.03468	1.22905
μ [Debye]			5.83160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09221233	Eh
Final Single Point Energy	-1210.11847049
CPCM Dielectric	-0.03554281	Eh
Nuclear Repulsion	2453.56364867	Eh
Dispersion correction	-0.026258165	Eh

Report data

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