Cyphenothrin_RR_CONF222_gas

Title:	Cyphenothrin_RR_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420780
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_CONF222_gas
O	0.223601	0.647489	0.996635
O	-0.835466	2.608143	0.773795
O	-1.613857	-3.348423	-2.129462
N	-0.374920	-1.820743	3.124537
C	1.670793	3.324987	-0.969311
C	1.822024	3.913981	0.398066
C	1.494496	2.438312	0.252556
C	0.480224	3.738990	-1.799720
C	2.898553	3.049140	-1.804640
C	3.121763	4.315752	0.965434
C	0.171401	1.957344	0.684997
C	3.379351	5.420132	1.670226
C	2.372034	6.476172	2.011570
C	4.759531	5.688179	2.192478
C	-0.998497	0.033975	1.393344
C	-1.735842	-0.527721	0.202091
C	-0.634344	-1.006279	2.357743
C	-1.318446	-1.718756	-0.378954
C	-2.799651	0.183186	-0.337482
C	-1.987276	-2.207041	-1.492952
C	-3.449315	-0.307869	-1.459755
C	-3.054488	-1.502615	-2.035911
C	-1.183483	-4.431947	-1.415220
C	-1.793354	-4.829991	-0.232140
C	-0.137426	-5.167058	-1.952613
C	-1.339335	-5.969139	0.413903
C	0.297652	-6.310948	-1.301538
C	-0.295305	-6.714056	-0.114498
H	0.970063	4.507159	0.710431
H	2.303789	1.740218	0.434343
H	0.746488	4.608322	-2.403583
H	0.184231	2.940982	-2.483307
H	-0.386403	4.004974	-1.200282
H	2.675080	2.307659	-2.573249
H	3.229762	3.960084	-2.305987
H	3.737725	2.671455	-1.222533
H	3.948098	3.632281	0.794610
H	2.292602	6.595183	3.094819
H	2.685306	7.445271	1.615582
H	1.374430	6.274440	1.628912
H	4.757085	5.770480	3.282290
H	5.463175	4.902866	1.919137
H	5.148365	6.635239	1.809789
H	-1.637295	0.755651	1.911149
H	-0.485367	-2.270794	0.040329
H	-3.110062	1.117952	0.109068
H	-4.279964	0.240132	-1.883596
H	-3.564566	-1.897687	-2.904504
H	-2.614890	-4.261341	0.184041
H	0.322988	-4.843603	-2.876826
H	-1.811548	-6.275368	1.337710
H	1.112182	-6.884512	-1.723566
H	0.052309	-7.602195	0.395122

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	C11	1.347428
O1	C15	1.423833
O2	C11	1.202167
O3	C23	1.367256
O3	C20	1.359169
N4	C17	1.148314
C5	C6	1.496497
C5	C7	1.519945
C5	C9	1.510384
C5	C8	1.509448
C6	C7	1.518567
C6	H29	1.084099
C6	C10	1.473990
C7	H30	1.084130
C7	C11	1.472724
C8	H32	1.091659
C8	H31	1.091460
C8	H33	1.086791
C9	H35	1.091269
C9	H36	1.088900
C9	H34	1.091098
C10	C12	1.335192
C10	H37	1.085884
C12	C13	1.498807
C12	C14	1.499831
C13	H38	1.092658
C13	H39	1.092748
C13	H40	1.087353
C14	H43	1.092962
C14	H41	1.092918
C14	H42	1.089287
C15	C16	1.509392
C15	H44	1.094075
C15	C17	1.464514
C16	C18	1.389387
C16	C19	1.388603
C18	C20	1.388073
C18	H45	1.083773
C19	C21	1.386613
C19	H46	1.081457
C20	C22	1.389231
C21	C22	1.383930
C21	H47	1.081630
C22	H48	1.081996
C23	C25	1.386872
C23	C24	1.389266
C24	C26	1.386060
C24	H49	1.082354
C25	H50	1.082023
C25	C27	1.386245
C26	C28	1.387122
C26	H51	1.081749
C27	H52	1.081916
C27	C28	1.386780
C28	H53	1.081360

Total SCF energy

	Value	Units
Total Energy	-1210.08415853	Eh
Nuclear Repulsion	2421.93043392	Eh
Electronic Energy	-3632.01459245	Eh
One Electron Energy	-6454.96802723	Eh
Two Electron Energy	2822.95343478	Eh
Potential Energy	-2414.84860528	Eh
Kinetic Energy	1204.76444674	Eh
Virial Ratio	2.00441556
Dispersion correction	-0.024377139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.43996	-21.17009	0.26987
y	33.36149	-32.51402	0.84747
z	-2.32031	1.39288	-0.92743
μ [Debye]			3.26614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08415853	Eh
Final Single Point Energy	-1210.10853567
Nuclear Repulsion	2421.93043392	Eh
Dispersion correction	-0.024377139	Eh

Report data

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