Cyphenothrin_RR_CONF224_water

Title:	Cyphenothrin_RR_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458868
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_CONF224_water
O	-1.225936	2.201705	-1.188433
O	-1.292412	2.318101	1.037745
O	0.358577	-2.449723	-0.580290
N	-4.419188	2.803920	-0.190382
C	1.157227	4.244974	0.735315
C	1.675005	2.868380	0.944300
C	0.633473	3.120858	-0.147918
C	0.279576	4.867202	1.793919
C	2.015503	5.258012	0.016549
C	3.046196	2.447194	0.567724
C	-0.694290	2.529742	0.010999
C	3.434716	1.178128	0.410997
C	2.512707	0.006074	0.542480
C	4.851538	0.834182	0.069272
C	-2.416684	1.433111	-1.168328
C	-2.220971	0.078729	-0.517548
C	-3.521266	2.202881	-0.584859
C	-1.068973	-0.625879	-0.842732
C	-3.151515	-0.473715	0.351069
C	-0.834363	-1.866155	-0.268583
C	-2.910099	-1.723853	0.903346
C	-1.750943	-2.425543	0.613774
C	0.507451	-3.813271	-0.528020
C	1.621547	-4.306112	0.133272
C	-0.379665	-4.667344	-1.170123
C	1.851525	-5.675137	0.149266
C	-0.143801	-6.033838	-1.135552
C	0.968732	-6.543278	-0.477838
H	1.258679	2.362091	1.811031
H	1.007783	3.122966	-1.164549
H	-0.222158	4.136069	2.422917
H	0.894200	5.488494	2.447796
H	-0.478920	5.513128	1.348236
H	1.393649	6.054135	-0.396058
H	2.724918	5.717614	0.707333
H	2.582491	4.823932	-0.806356
H	3.783421	3.232936	0.431337
H	2.509380	-0.573056	-0.383676
H	2.856757	-0.673738	1.326614
H	1.484734	0.285036	0.769052
H	5.476341	1.720155	-0.040753
H	5.296480	0.199897	0.840341
H	4.901658	0.265781	-0.862743
H	-2.668985	1.293390	-2.222841
H	-0.336406	-0.218319	-1.529012
H	-4.057434	0.056643	0.613595
H	-3.629061	-2.151466	1.589137
H	-1.570464	-3.386231	1.077731
H	2.304390	-3.622452	0.622819
H	-1.241892	-4.276108	-1.695659
H	2.723428	-6.061498	0.660482
H	-0.833100	-6.702398	-1.634181
H	1.148086	-7.609840	-0.459147

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	1.352366
O1	C15	1.417400
O2	C11	1.206959
O3	C23	1.372647
O3	C20	1.364118
N4	C17	1.150271
C5	C7	1.522516
C5	C6	1.485523
C5	C9	1.509804
C5	C8	1.509331
C6	C7	1.530188
C6	C10	1.483028
C6	H29	1.086682
C7	H30	1.083352
C7	C11	1.462063
C8	H33	1.091407
C8	H31	1.087166
C8	H32	1.091477
C9	H36	1.089529
C9	H34	1.091219
C9	H35	1.091644
C10	C12	1.336428
C10	H37	1.086044
C12	C13	1.497030
C12	C14	1.497484
C13	H40	1.088983
C13	H39	1.093335
C13	H38	1.092322
C14	H43	1.092815
C14	H42	1.093087
C14	H41	1.089694
C15	C16	1.515311
C15	C17	1.467339
C15	H44	1.093241
C16	C19	1.387661
C16	C18	1.388998
C18	H45	1.083393
C18	C20	1.386713
C19	C21	1.387853
C19	H46	1.082076
C20	C22	1.389816
C21	C22	1.385591
C21	H47	1.081697
C22	H48	1.082012
C23	C25	1.388781
C23	C24	1.386149
C24	C26	1.388299
C24	H49	1.083200
C25	C27	1.387131
C25	H50	1.082908
C26	H51	1.082050
C26	C28	1.387895
C27	H52	1.082006
C27	C28	1.389189
C28	H53	1.081699

Solvation input


CPCM Dielectric	-0.03723992Eh
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	-1210.09132726	Eh
Nuclear Repulsion	2526.03337476	Eh
Electronic Energy	-3736.12470202	Eh
One Electron Energy	-6663.94839414	Eh
Two Electron Energy	2927.82369212	Eh
Potential Energy	-2414.79968150	Eh
Kinetic Energy	1204.70835424	Eh
Virial Ratio	2.00446828
Dispersion correction	-0.027853319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.77098	-23.75058	2.02040
y	8.71427	-10.38502	-1.67075
z	5.37551	-6.47574	-1.10022
μ [Debye]			7.22690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09132726	Eh
Final Single Point Energy	-1210.11918058
CPCM Dielectric	-0.03723992	Eh
Nuclear Repulsion	2526.03337476	Eh
Dispersion correction	-0.027853319	Eh

Report data

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