Cyphenothrin_RR_CONF404_gas

Title:	Cyphenothrin_RR_CONF404_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458457
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_CONF404_gas
O	-1.014692	1.815604	0.424941
O	-1.516554	2.927933	-1.447616
O	-0.670431	-3.281071	-0.667579
N	-2.900518	0.627002	2.877830
C	1.583948	3.475506	0.445556
C	1.820383	2.100995	-0.080196
C	0.724737	2.958527	-0.695670
C	1.021076	3.648039	1.836241
C	2.539343	4.580581	0.058572
C	3.013840	1.741186	-0.888049
C	-0.701727	2.597226	-0.630814
C	3.048571	0.773283	-1.805635
C	1.862477	-0.072272	-2.156589
C	4.301363	0.466702	-2.569064
C	-2.307640	1.225665	0.404991
C	-2.308297	-0.006156	-0.467464
C	-2.623204	0.897296	1.796571
C	-1.495959	-1.078652	-0.110996
C	-3.054525	-0.038952	-1.632310
C	-1.443904	-2.196759	-0.928474
C	-2.993506	-1.165824	-2.442970
C	-2.196778	-2.240791	-2.100015
C	-0.076074	-3.396573	0.563174
C	1.291551	-3.203120	0.665849
C	-0.833332	-3.732685	1.676240
C	1.910180	-3.359553	1.898061
C	-0.206084	-3.878823	2.903428
C	1.164469	-3.693185	3.018440
H	1.449302	1.307749	0.562999
H	0.958716	3.392742	-1.660680
H	0.407033	2.812024	2.160351
H	1.841412	3.745202	2.549646
H	0.419333	4.556050	1.905526
H	3.400438	4.598542	0.729754
H	2.913695	4.474276	-0.959313
H	2.047032	5.551763	0.127710
H	3.924135	2.301230	-0.695188
H	1.586600	0.063506	-3.205293
H	2.094846	-1.133890	-2.037609
H	0.982300	0.141089	-1.553892
H	5.126292	1.118302	-2.283838
H	4.618381	-0.566686	-2.408457
H	4.140682	0.578136	-3.644284
H	-3.057092	1.939219	0.049345
H	-0.914471	-1.035729	0.801869
H	-3.664382	0.808153	-1.915539
H	-3.572069	-1.203238	-3.356113
H	-2.147702	-3.119450	-2.729618
H	1.863175	-2.938533	-0.214094
H	-1.901920	-3.877529	1.581501
H	2.978848	-3.213148	1.981046
H	-0.793525	-4.138210	3.773885
H	1.648672	-3.810592	3.978395

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	1.421316
O1	C11	1.350370
O2	C11	1.200198
O3	C20	1.357225
O3	C23	1.371625
N4	C17	1.148513
C5	C8	1.510165
C5	C6	1.490502
C5	C9	1.511201
C5	C7	1.519180
C6	C10	1.485405
C6	H29	1.086573
C6	C7	1.521384
C7	H30	1.083759
C7	C11	1.472937
C8	H32	1.091485
C8	H33	1.091503
C8	H31	1.086746
C9	H36	1.091029
C9	H35	1.089739
C9	H34	1.091921
C10	C12	1.334169
C10	H37	1.086039
C12	C13	1.498316
C12	C14	1.498767
C13	H40	1.087878
C13	H38	1.092851
C13	H39	1.093245
C14	H43	1.092856
C14	H42	1.092788
C14	H41	1.089240
C15	C17	1.464207
C15	H44	1.094222
C15	C16	1.509490
C16	C19	1.383762
C16	C18	1.391837
C18	H45	1.083187
C18	C20	1.386053
C19	H46	1.081541
C19	C21	1.389508
C20	C22	1.393293
C21	H47	1.081649
C21	C22	1.381285
C22	H48	1.082058
C23	C25	1.387561
C23	C24	1.385050
C24	H49	1.082155
C24	C26	1.387631
C25	H50	1.082514
C25	C27	1.385925
C26	H51	1.081837
C26	C28	1.386595
C27	H52	1.081695
C27	C28	1.387842
C28	H53	1.081550

Total SCF energy

	Value	Units
Total Energy	-1210.07954729	Eh
Nuclear Repulsion	2591.17577512	Eh
Electronic Energy	-3801.25532241	Eh
One Electron Energy	-6793.27169235	Eh
Two Electron Energy	2992.01636994	Eh
Potential Energy	-2414.84945230	Eh
Kinetic Energy	1204.76990502	Eh
Virial Ratio	2.00440718
Dispersion correction	-0.029238041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.70626	-24.55565	1.15061
y	11.52418	-11.73385	-0.20967
z	-5.56115	4.96118	-0.59997
μ [Debye]			3.34111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07954729	Eh
Final Single Point Energy	-1210.10878533
Nuclear Repulsion	2591.17577512	Eh
Dispersion correction	-0.029238041	Eh

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