Cyphenothrin_RR_CONF99_gas

Title:	Cyphenothrin_RR_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458565
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_CONF99_gas
O	-0.844093	0.777964	1.451557
O	-0.904845	2.428156	-0.055360
O	-1.929679	-3.308145	-1.542566
N	-3.065017	-0.584605	3.490803
C	2.071761	1.503082	-0.497085
C	2.041579	2.783263	0.283629
C	1.201563	1.612344	0.744361
C	1.447180	1.477134	-1.870481
C	3.274983	0.598832	-0.381829
C	3.176095	3.235236	1.112401
C	-0.266508	1.686745	0.639983
C	3.767274	4.426892	1.014585
C	3.331774	5.471859	0.020270
C	4.922796	4.793137	1.894714
C	-2.254184	0.655102	1.337979
C	-2.644881	-0.114631	0.098475
C	-2.690922	-0.039314	2.551723
C	-2.080102	-1.364454	-0.124028
C	-3.540665	0.427399	-0.807532
C	-2.417420	-2.069112	-1.269824
C	-3.884455	-0.296238	-1.940543
C	-3.324303	-1.537453	-2.180307
C	-0.693443	-3.666723	-1.079822
C	0.434256	-2.911102	-1.375889
C	-0.586517	-4.839909	-0.350630
C	1.674525	-3.343505	-0.935296
C	0.662285	-5.265338	0.078241
C	1.795061	-4.519195	-0.207759
H	1.467607	3.573234	-0.190512
H	1.561977	1.062425	1.606827
H	0.617001	2.170533	-1.977534
H	2.198579	1.738418	-2.617761
H	1.079386	0.476995	-2.111423
H	4.067371	0.933802	-1.053210
H	3.690618	0.567377	0.623991
H	3.010106	-0.423308	-0.658353
H	3.551262	2.536154	1.853577
H	2.274538	5.721901	0.124525
H	3.892718	6.397362	0.145733
H	3.483487	5.139228	-1.008095
H	4.696872	5.681243	2.490372
H	5.188788	3.989440	2.580278
H	5.807426	5.034445	1.299927
H	-2.731315	1.640475	1.324776
H	-1.386551	-1.785490	0.593911
H	-3.958335	1.411122	-0.639358
H	-4.582712	0.119770	-2.654071
H	-3.580918	-2.101462	-3.067185
H	0.343810	-1.998558	-1.952060
H	-1.476458	-5.413880	-0.128918
H	2.555134	-2.759947	-1.170465
H	0.745398	-6.182666	0.645643
H	2.766755	-4.852608	0.130201

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	1.419983
O1	C11	1.348384
O2	C11	1.200278
O3	C23	1.367841
O3	C20	1.359221
N4	C17	1.148547
C5	C7	1.519990
C5	C9	1.509535
C5	C8	1.508970
C5	C6	1.499763
C6	H29	1.085499
C6	C10	1.475896
C6	C7	1.512928
C7	H30	1.084508
C7	C11	1.473656
C8	H33	1.092522
C8	H32	1.091466
C8	H31	1.086950
C9	H35	1.088768
C9	H34	1.091254
C9	H36	1.091511
C10	H37	1.085729
C10	C12	1.333831
C12	C14	1.497997
C12	C13	1.506744
C13	H39	1.089475
C13	H40	1.091419
C13	H38	1.091393
C14	H43	1.092964
C14	H42	1.089348
C14	H41	1.092970
C15	C16	1.510465
C15	H44	1.094892
C15	C17	1.464967
C16	C19	1.384584
C16	C18	1.389439
C18	H45	1.083384
C18	C20	1.386786
C19	H46	1.081870
C19	C21	1.387644
C20	C22	1.390711
C21	H47	1.081549
C21	C22	1.382704
C22	H48	1.081901
C23	C25	1.385467
C23	C24	1.389361
C24	H49	1.083000
C24	C26	1.385410
C25	C27	1.387237
C25	H50	1.081940
C26	H51	1.082274
C26	C28	1.387835
C27	H52	1.081824
C27	C28	1.386256
C28	H53	1.081467

Total SCF energy

	Value	Units
Total Energy	-1210.08136917	Eh
Nuclear Repulsion	2517.49115576	Eh
Electronic Energy	-3727.57252493	Eh
One Electron Energy	-6645.75659844	Eh
Two Electron Energy	2918.18407351	Eh
Potential Energy	-2414.85528011	Eh
Kinetic Energy	1204.77391094	Eh
Virial Ratio	2.00440536
Dispersion correction	-0.026943426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.10188	-31.74808	1.35380
y	21.42769	-20.99512	0.43256
z	-5.54107	4.44875	-1.09231
μ [Debye]			4.55615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08136917	Eh
Final Single Point Energy	-1210.10831259
Nuclear Repulsion	2517.49115576	Eh
Dispersion correction	-0.026943426	Eh

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