Cyphenothrin_RR_CONF509_gas

Title:	Cyphenothrin_RR_CONF509_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458494
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_CONF509_gas
O	-1.325484	1.926091	0.771295
O	-0.009287	1.767500	-1.032345
O	-1.151281	-3.082829	-1.774185
N	-4.621228	2.043251	1.054083
C	2.249816	2.412226	1.052389
C	1.890143	3.653401	0.298267
C	0.794342	2.845870	0.949931
C	2.746494	1.208638	0.289600
C	2.869723	2.547377	2.422040
C	2.173226	5.022414	0.803798
C	-0.173811	2.128374	0.101829
C	3.358127	5.630443	0.738945
C	4.580767	4.987121	0.159872
C	3.544435	7.030427	1.239584
C	-2.343495	1.208657	0.082999
C	-2.173055	-0.280254	0.255567
C	-3.612806	1.679773	0.641816
C	-1.739007	-1.040022	-0.816700
C	-2.401839	-0.875003	1.492258
C	-1.546012	-2.408992	-0.663111
C	-2.203454	-2.235651	1.633642
C	-1.778223	-3.013670	0.564855
C	-0.653833	-4.352995	-1.647840
C	-1.407520	-5.415067	-2.120322
C	0.602210	-4.562351	-1.094977
C	-0.893462	-6.701937	-2.044046
C	1.102908	-5.852551	-1.018642
C	0.357967	-6.925043	-1.490199
H	1.923820	3.542536	-0.783062
H	0.373628	3.248619	1.865075
H	2.353751	1.152985	-0.722376
H	3.835972	1.244863	0.223092
H	2.480649	0.283609	0.804857
H	2.483255	3.404007	2.972456
H	2.685909	1.651020	3.016581
H	3.950715	2.675925	2.338211
H	1.336093	5.567243	1.230836
H	4.947993	5.557260	-0.697264
H	5.393094	4.972010	0.890844
H	4.406561	3.964479	-0.169416
H	4.314329	7.071399	2.014044
H	3.875378	7.693881	0.436766
H	2.626168	7.442209	1.656290
H	-2.337335	1.461221	-0.981688
H	-1.536968	-0.580358	-1.775596
H	-2.743867	-0.284567	2.332570
H	-2.389247	-2.709247	2.588264
H	-1.639708	-4.078502	0.695342
H	-2.383205	-5.229816	-2.550385
H	1.181939	-3.721453	-0.735603
H	-1.478276	-7.532660	-2.416397
H	2.083177	-6.019511	-0.591896
H	0.754739	-7.929668	-1.430804

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	1.347388
O1	C15	1.422958
O2	C11	1.201519
O3	C23	1.369941
O3	C20	1.358070
N4	C17	1.148475
C5	C7	1.522153
C5	C9	1.509468
C5	C8	1.509026
C5	C6	1.496189
C6	H29	1.087519
C6	C10	1.486571
C6	C7	1.509156
C7	H30	1.084756
C7	C11	1.473566
C8	H33	1.091715
C8	H31	1.086941
C8	H32	1.092107
C9	H35	1.091202
C9	H36	1.091831
C9	H34	1.089096
C10	H37	1.086274
C10	C12	1.333377
C12	C13	1.498011
C12	C14	1.498434
C13	H40	1.088382
C13	H38	1.092976
C13	H39	1.092897
C14	H41	1.092796
C14	H43	1.089230
C14	H42	1.092800
C15	C17	1.464711
C15	H44	1.094251
C15	C16	1.508538
C16	C18	1.383980
C16	C19	1.391213
C18	H45	1.082401
C18	C20	1.391012
C19	H46	1.082461
C19	C21	1.382284
C20	C22	1.388329
C21	H47	1.081719
C21	C22	1.388683
C22	H48	1.081703
C23	C24	1.385381
C23	C25	1.388212
C24	H49	1.082235
C24	C26	1.387843
C25	C27	1.386053
C25	H50	1.082749
C26	C28	1.386578
C26	H51	1.082014
C27	H52	1.082088
C27	C28	1.388360
C28	H53	1.081770

Total SCF energy

	Value	Units
Total Energy	-1210.08316401	Eh
Nuclear Repulsion	2414.09475974	Eh
Electronic Energy	-3624.17792375	Eh
One Electron Energy	-6439.19261780	Eh
Two Electron Energy	2815.01469405	Eh
Potential Energy	-2414.84803539	Eh
Kinetic Energy	1204.76487138	Eh
Virial Ratio	2.00441438
Dispersion correction	-0.025244361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.40091	-32.52917	1.87174
y	20.09812	-20.94139	-0.84327
z	8.64785	-8.32563	0.32222
μ [Debye]			5.28202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08316401	Eh
Final Single Point Energy	-1210.10840837
Nuclear Repulsion	2414.09475974	Eh
Dispersion correction	-0.025244361	Eh

Report data

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