Cyphenothrin_RR_CONF630_gas

Title:	Cyphenothrin_RR_CONF630_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420655
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF630_gas
O	-0.193831	1.410301	0.922742
O	-0.208000	2.563788	-1.002761
O	-1.491130	-3.443008	-1.845144
N	-3.193669	1.373929	2.352069
C	2.745304	3.259979	-0.151460
C	1.838614	4.389575	0.188589
C	1.477911	2.985628	0.644131
C	2.860308	2.822901	-1.591103
C	4.029883	3.094184	0.625431
C	2.189890	5.426522	1.192437
C	0.295317	2.330822	0.062439
C	1.313622	6.050340	1.981485
C	-0.155832	5.759606	1.968435
C	1.749146	7.102354	2.955555
C	-1.389510	0.731028	0.570186
C	-1.151517	-0.757162	0.540116
C	-2.397138	1.090735	1.573889
C	-1.405300	-1.459128	-0.624200
C	-0.671467	-1.415594	1.668170
C	-1.191774	-2.834298	-0.669200
C	-0.459588	-2.779724	1.611042
C	-0.717893	-3.500873	0.452043
C	-1.123137	-4.749596	-2.035235
C	-2.100499	-5.730772	-2.009328
C	0.202784	-5.072085	-2.286774
C	-1.744360	-7.051431	-2.242558
C	0.548033	-6.395455	-2.511694
C	-0.421969	-7.387934	-2.488540
H	1.230451	4.736214	-0.643745
H	1.634889	2.771605	1.694695
H	3.656740	3.387656	-2.079148
H	3.118399	1.764580	-1.659869
H	1.946395	2.983507	-2.157229
H	4.822663	3.706995	0.191421
H	3.926322	3.379509	1.672188
H	4.362966	2.055673	0.596457
H	3.237082	5.706904	1.260071
H	-0.727867	6.676023	1.805586
H	-0.446715	5.049070	1.198250
H	-0.480949	5.359056	2.931995
H	2.826808	7.259913	2.935818
H	1.265218	8.058560	2.742563
H	1.466264	6.832149	3.975901
H	-1.750498	1.071865	-0.404513
H	-1.771505	-0.952917	-1.509140
H	-0.472448	-0.870630	2.581577
H	-0.092139	-3.303425	2.483387
H	-0.553190	-4.569666	0.436343
H	-3.129481	-5.457922	-1.815151
H	0.953837	-4.292795	-2.310133
H	-2.505961	-7.819664	-2.227094
H	1.580646	-6.650732	-2.709155
H	-0.147889	-8.418998	-2.666249

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	1.419632
O1	C11	1.351572
O2	C11	1.200938
O3	C23	1.370666
O3	C20	1.357566
N4	C17	1.149010
C5	C6	1.487853
C5	C8	1.508919
C5	C9	1.510361
C5	C7	1.521354
C6	H29	1.087566
C6	C10	1.485384
C6	C7	1.519438
C7	H30	1.083574
C7	C11	1.471620
C8	H33	1.086982
C8	H32	1.091505
C8	H31	1.091531
C9	H36	1.091004
C9	H35	1.089879
C9	H34	1.091972
C10	H37	1.086186
C10	C12	1.334013
C12	C14	1.498408
C12	C13	1.497996
C13	H40	1.092973
C13	H38	1.092504
C13	H39	1.087501
C14	H43	1.092767
C14	H41	1.089298
C14	H42	1.092649
C15	C17	1.467012
C15	H44	1.093856
C15	C16	1.507400
C16	C19	1.391577
C16	C18	1.383038
C18	H45	1.083270
C18	C20	1.392376
C19	C21	1.381668
C19	H46	1.082084
C20	C22	1.387830
C21	C22	1.389265
C21	H47	1.081789
C22	H48	1.081523
C23	C24	1.385140
C23	C25	1.387565
C24	H49	1.082107
C24	C26	1.387578
C25	H50	1.082552
C25	C27	1.386035
C26	H51	1.081877
C26	C28	1.386528
C27	H52	1.081872
C27	C28	1.387968
C28	H53	1.081570

Total SCF energy

	Value	Units
Total Energy	-1210.08231918	Eh
Nuclear Repulsion	2387.63522455	Eh
Electronic Energy	-3597.71754374	Eh
One Electron Energy	-6386.28428747	Eh
Two Electron Energy	2788.56674374	Eh
Potential Energy	-2414.84872935	Eh
Kinetic Energy	1204.76641016	Eh
Virial Ratio	2.00441240
Dispersion correction	-0.024367861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.35993	-20.78788	1.57206
y	26.26118	-27.22057	-0.95939
z	5.81812	-6.04684	-0.22873
μ [Debye]			4.71714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08231918	Eh
Final Single Point Energy	-1210.10668704
Nuclear Repulsion	2387.63522455	Eh
Dispersion correction	-0.024367861	Eh

Report data

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