Cyphenothrin_RR_CONF383_gas

Title:	Cyphenothrin_RR_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458449
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_CONF383_gas
O	-0.568014	1.366303	1.390897
O	-0.910664	2.660857	-0.400863
O	0.096365	-2.996772	-0.939215
N	-2.602022	-0.071379	3.579092
C	2.239930	2.393130	-0.545442
C	1.852832	3.760104	-0.093167
C	1.260606	2.559850	0.610437
C	1.758496	1.896892	-1.886825
C	3.595909	1.850658	-0.162461
C	2.810258	4.647065	0.618120
C	-0.165941	2.240988	0.441064
C	2.525671	5.416542	1.669768
C	1.168712	5.488863	2.300926
C	3.570028	6.283896	2.305282
C	-1.878922	0.855046	1.244668
C	-1.944467	-0.237962	0.201907
C	-2.262209	0.338495	2.561273
C	-0.911018	-1.159615	0.106640
C	-3.044826	-0.331398	-0.634627
C	-0.977062	-2.166311	-0.843261
C	-3.108037	-1.353607	-1.569654
C	-2.079265	-2.272247	-1.685106
C	-0.094990	-4.328807	-1.177191
C	-1.069565	-5.060918	-0.510527
C	0.762492	-4.946339	-2.074981
C	-1.181757	-6.420177	-0.756594
C	0.645070	-6.308791	-2.303658
C	-0.328915	-7.049933	-1.651695
H	1.151569	4.266310	-0.753119
H	1.662851	2.320041	1.588103
H	0.809364	2.334709	-2.185891
H	2.494124	2.147499	-2.653155
H	1.642671	0.811430	-1.884107
H	3.583300	0.759713	-0.157836
H	4.353273	2.167055	-0.882615
H	3.917461	2.184695	0.823905
H	3.819670	4.678752	0.217451
H	0.414217	4.922908	1.759996
H	1.197100	5.118418	3.328918
H	0.828288	6.525490	2.355520
H	4.540881	6.179119	1.822802
H	3.284591	7.337692	2.262045
H	3.691592	6.038724	3.363325
H	-2.582422	1.651852	0.980227
H	-0.047877	-1.103965	0.757814
H	-3.844974	0.394345	-0.567791
H	-3.961682	-1.427316	-2.229647
H	-2.129301	-3.057606	-2.428008
H	-1.729754	-4.578463	0.198999
H	1.517605	-4.360007	-2.581693
H	-1.938975	-6.991159	-0.235866
H	1.316711	-6.790068	-3.002113
H	-0.420482	-8.111617	-1.835762

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	1.414654
O1	C11	1.352375
O2	C11	1.199893
O3	C23	1.366589
O3	C20	1.360558
N4	C17	1.148662
C5	C7	1.524115
C5	C9	1.509844
C5	C8	1.509086
C5	C6	1.490978
C6	C7	1.512085
C6	C10	1.486369
C6	H29	1.087911
C7	H30	1.084039
C7	C11	1.471529
C8	H33	1.091627
C8	H32	1.091428
C8	H31	1.087187
C9	H36	1.089906
C9	H35	1.091938
C9	H34	1.091028
C10	H37	1.086486
C10	C12	1.333810
C12	C14	1.498954
C12	C13	1.498309
C13	H39	1.093070
C13	H40	1.092458
C13	H38	1.087278
C14	H42	1.092625
C14	H43	1.092860
C14	H41	1.089184
C15	H44	1.095327
C15	C17	1.465327
C15	C16	1.512056
C16	C18	1.387997
C16	C19	1.385391
C18	H45	1.082653
C18	C20	1.385681
C19	H46	1.082315
C19	C21	1.386789
C20	C22	1.390963
C21	C22	1.384052
C21	H47	1.081542
C22	H48	1.082218
C23	C24	1.389325
C23	C25	1.386596
C24	C26	1.385901
C24	H49	1.082608
C25	C27	1.386491
C25	H50	1.082006
C26	H51	1.081923
C26	C28	1.387493
C27	H52	1.081928
C27	C28	1.386721
C28	H53	1.081406

Total SCF energy

	Value	Units
Total Energy	-1210.08204770	Eh
Nuclear Repulsion	2450.18869008	Eh
Electronic Energy	-3660.27073778	Eh
One Electron Energy	-6511.33569917	Eh
Two Electron Energy	2851.06496138	Eh
Potential Energy	-2414.85605164	Eh
Kinetic Energy	1204.77400394	Eh
Virial Ratio	2.00440584
Dispersion correction	-0.025711222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.89337	-21.19050	0.70287
y	22.47427	-22.48766	-0.01339
z	-1.98148	0.83808	-1.14340
μ [Debye]			3.41166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0820477	Eh
Final Single Point Energy	-1210.10775892
Nuclear Repulsion	2450.18869008	Eh
Dispersion correction	-0.025711222	Eh

Report data

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