Cyphenothrin_RS_CONF69_gas

Title:	Cyphenothrin_RS_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458964
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF69_gas
O	-1.864146	3.008045	2.340830
O	-1.297192	-1.125663	-1.076513
O	-2.315911	-0.878645	0.898886
O	3.746027	-0.453243	0.091385
N	-0.123432	-3.724586	-2.751834
C	-2.644582	2.041472	0.211537
C	-3.797730	1.470360	-0.536906
C	-2.414520	0.871939	-0.735931
C	-2.479788	1.908252	1.693968
C	-1.175918	1.766369	2.344420
C	-4.886415	0.696192	0.165508
C	-4.312198	2.268939	-1.712127
C	-2.038611	-0.438891	-0.184490
C	-1.098277	1.070915	3.677992
C	0.097383	1.718473	1.541563
C	-0.737990	-2.348029	-0.617231
C	0.478219	-2.107295	0.244420
C	-0.396387	-3.105789	-1.823592
C	1.545176	-1.382887	-0.278212
C	0.510672	-2.577530	1.545259
C	2.655449	-1.138991	0.516309
C	1.633332	-2.336037	2.326758
C	2.701454	-1.620077	1.822590
C	3.655598	0.301361	-1.050934
C	4.178219	-0.192958	-2.234588
C	3.078629	1.561652	-0.997000
C	4.128740	0.591938	-3.378023
C	3.034649	2.336827	-2.145483
C	3.557108	1.854712	-3.337396
H	-2.258978	2.982325	-0.168727
H	-1.935863	1.103762	-1.679925
H	-3.340447	1.504817	2.225583
H	-5.382299	0.025507	-0.537970
H	-4.535938	0.093855	0.998486
H	-5.640627	1.387563	0.545187
H	-3.514389	2.815166	-2.216536
H	-5.053204	2.998519	-1.381613
H	-4.787519	1.619563	-2.448914
H	-0.890539	0.010306	3.535312
H	-2.031802	1.163195	4.231946
H	-0.300008	1.491974	4.291712
H	0.418953	0.686228	1.398344
H	0.896020	2.237997	2.075172
H	-0.005633	2.180298	0.560483
H	-1.477673	-2.928107	-0.056274
H	1.506229	-1.018718	-1.297628
H	-0.332604	-3.119984	1.951307
H	1.670382	-2.701996	3.343930
H	3.575589	-1.424468	2.429457
H	4.622769	-1.179242	-2.256203
H	2.679198	1.933228	-0.061823
H	4.536923	0.210453	-4.304312
H	2.593710	3.324058	-2.106454
H	3.522429	2.463545	-4.230654

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	C10	1.419658
O1	C9	1.416683
O2	C16	1.420502
O2	C13	1.347985
O3	C13	1.201658
O4	C21	1.356529
O4	C24	1.372041
N5	C18	1.148498
C6	C9	1.497500
C6	C7	1.488652
C6	H30	1.085585
C6	C8	1.522640
C7	C12	1.511142
C7	C8	1.520194
C7	C11	1.509290
C8	H31	1.083503
C8	C13	1.470942
C9	H32	1.089086
C9	C10	1.464000
C10	C14	1.506021
C10	C15	1.506044
C11	H34	1.086046
C11	H33	1.091146
C11	H35	1.091323
C12	H37	1.091154
C12	H38	1.091089
C12	H36	1.090546
C14	H41	1.091410
C14	H39	1.090139
C14	H40	1.089426
C15	H42	1.090618
C15	H44	1.089226
C15	H43	1.092000
C16	H45	1.094666
C16	C18	1.464991
C16	C17	1.509821
C17	C20	1.383603
C17	C19	1.391513
C19	H46	1.083210
C19	C21	1.386887
C20	C22	1.389037
C20	H47	1.081779
C21	C23	1.392814
C22	H48	1.081637
C22	C23	1.381184
C23	H49	1.081972
C24	C26	1.387132
C24	C25	1.385107
C25	H50	1.082057
C25	C27	1.387787
C26	H51	1.082668
C26	C28	1.386306
C27	H52	1.081737
C27	C29	1.386727
C28	C29	1.387824
C28	H53	1.081931
C29	H54	1.081568

Total SCF energy

	Value	Units
Total Energy	-1285.30224751	Eh
Nuclear Repulsion	2806.05479212	Eh
Electronic Energy	-4091.35703963	Eh
One Electron Energy	-7325.68217253	Eh
Two Electron Energy	3234.32513290	Eh
Potential Energy	-2565.05313824	Eh
Kinetic Energy	1279.75089073	Eh
Virial Ratio	2.00433784
Dispersion correction	-0.031896123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.63546	15.46441	-0.17105
y	15.94990	-15.30715	0.64276
z	6.53707	-6.36429	0.17278
μ [Debye]			1.74672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30224751	Eh
Final Single Point Energy	-1285.33414363
Nuclear Repulsion	2806.05479212	Eh
Dispersion correction	-0.031896123	Eh

Report data

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