Cyphenothrin_RR_CONF407_gas

Title:	Cyphenothrin_RR_CONF407_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458460
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_CONF407_gas
O	-1.052423	1.798929	0.571315
O	-1.673384	2.966723	-1.231885
O	-0.640745	-3.276737	-0.677502
N	-2.772549	0.498464	3.080824
C	1.556130	3.419639	0.495925
C	1.734484	2.085127	-0.142360
C	0.606852	2.993311	-0.610657
C	1.103491	3.499921	1.934295
C	2.493836	4.541629	0.114743
C	2.855241	1.768615	-1.063980
C	-0.810621	2.619650	-0.473083
C	2.782847	0.901746	-2.075688
C	1.535053	0.150472	-2.430277
C	3.967250	0.624510	-2.951397
C	-2.325498	1.166737	0.594713
C	-2.323199	-0.037351	-0.315648
C	-2.563620	0.797488	1.991741
C	-1.490430	-1.111546	-0.013214
C	-3.081058	-0.032606	-1.473821
C	-1.428111	-2.190673	-0.881006
C	-3.011065	-1.122128	-2.333361
C	-2.192488	-2.196350	-2.045925
C	0.058237	-3.383599	0.498094
C	-0.577525	-3.845081	1.640318
C	1.403831	-3.054704	0.515342
C	0.150019	-3.983628	2.812003
C	2.123594	-3.201363	1.692371
C	1.499762	-3.662602	2.841795
H	1.400370	1.251443	0.469576
H	0.773888	3.492345	-1.557968
H	1.976657	3.560080	2.586245
H	0.505133	4.396387	2.106072
H	0.519527	2.640624	2.252564
H	2.021518	5.509511	0.289319
H	3.403360	4.504584	0.717638
H	2.788677	4.503767	-0.933729
H	3.801411	2.268369	-0.877256
H	1.170652	0.450173	-3.416594
H	1.731390	-0.923506	-2.490030
H	0.722962	0.296244	-1.720962
H	3.741691	0.848999	-3.996923
H	4.838466	1.211236	-2.662520
H	4.245512	-0.431660	-2.914407
H	-3.112959	1.863774	0.292613
H	-0.901564	-1.099576	0.895815
H	-3.706330	0.816269	-1.714952
H	-3.598646	-1.129187	-3.241459
H	-2.134846	-3.045495	-2.714072
H	-1.630117	-4.094594	1.609740
H	1.881555	-2.694405	-0.386483
H	-0.342330	-4.342807	3.705685
H	3.175512	-2.949526	1.709736
H	2.062958	-3.772770	3.758578

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	1.421596
O1	C11	1.350118
O2	C11	1.200250
O3	C20	1.356796
O3	C23	1.371868
N4	C17	1.148551
C5	C8	1.510045
C5	C6	1.490013
C5	C9	1.511110
C5	C7	1.519015
C6	C10	1.485146
C6	H29	1.086797
C6	C7	1.521727
C7	C11	1.472338
C7	H30	1.083667
C8	H31	1.091365
C8	H32	1.091417
C8	H33	1.086600
C9	H34	1.091035
C9	H36	1.089797
C9	H35	1.091828
C10	H37	1.086212
C10	C12	1.334262
C12	C13	1.499045
C12	C14	1.498845
C13	H40	1.088057
C13	H38	1.093357
C13	H39	1.093411
C14	H42	1.089364
C14	H41	1.092885
C14	H43	1.092837
C15	C16	1.509500
C15	C17	1.464491
C15	H44	1.094175
C16	C19	1.384102
C16	C18	1.392431
C18	H45	1.083162
C18	C20	1.386168
C19	H46	1.081526
C19	C21	1.389520
C20	C22	1.393320
C21	H47	1.081639
C21	C22	1.380812
C22	H48	1.082031
C23	C24	1.386303
C23	C25	1.385313
C24	H49	1.082193
C24	C26	1.386132
C25	H50	1.082277
C25	C27	1.387431
C26	H51	1.081704
C26	C28	1.387714
C27	H52	1.081783
C27	C28	1.386753
C28	H53	1.081581

Total SCF energy

	Value	Units
Total Energy	-1210.07939308	Eh
Nuclear Repulsion	2598.44525764	Eh
Electronic Energy	-3808.52465072	Eh
One Electron Energy	-6807.80702282	Eh
Two Electron Energy	2999.28237210	Eh
Potential Energy	-2414.85064867	Eh
Kinetic Energy	1204.77125559	Eh
Virial Ratio	2.00440593
Dispersion correction	-0.029575661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.84936	-23.69197	1.15739
y	12.03221	-12.23110	-0.19889
z	-7.30677	6.60590	-0.70087
μ [Debye]			3.47618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07939308	Eh
Final Single Point Energy	-1210.10896874
Nuclear Repulsion	2598.44525764	Eh
Dispersion correction	-0.029575661	Eh

Report data

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