Cyphenothrin_RR_CONF65_gas

Title:	Cyphenothrin_RR_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458530
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_CONF65_gas
O	-0.876762	1.084858	0.823208
O	-0.326441	2.118048	-1.093941
O	-1.551261	-3.690319	-0.498697
N	-3.524375	2.242666	2.450652
C	2.542242	1.046043	-0.339975
C	2.441936	2.487045	0.018722
C	1.366572	1.530127	0.497807
C	2.338993	0.632088	-1.776140
C	3.526016	0.168997	0.397035
C	3.354628	3.124328	1.002854
C	0.005725	1.631352	-0.048842
C	3.000670	4.054220	1.891246
C	1.604204	4.579912	2.025159
C	3.999295	4.649111	2.837190
C	-2.244983	1.088873	0.483057
C	-2.760341	-0.314328	0.223856
C	-2.956670	1.727254	1.595477
C	-1.874633	-1.354599	-0.009350
C	-4.130840	-0.537031	0.172749
C	-2.369049	-2.620248	-0.304914
C	-4.608111	-1.805802	-0.110178
C	-3.735058	-2.852270	-0.356396
C	-0.335471	-3.521689	-1.098901
C	-0.204137	-2.837180	-2.301253
C	0.766596	-4.110067	-0.497704
C	1.043061	-2.749555	-2.898909
C	2.008312	-4.019493	-1.109589
C	2.153244	-3.337219	-2.307924
H	2.117172	3.127794	-0.798151
H	1.406857	1.254468	1.545039
H	1.676300	1.299726	-2.321225
H	3.301985	0.628218	-2.290469
H	1.930036	-0.377475	-1.836345
H	3.206175	-0.873763	0.359520
H	4.513478	0.228394	-0.065281
H	3.633391	0.449043	1.444835
H	4.395417	2.815290	0.966980
H	1.190462	4.339687	3.007811
H	1.595990	5.669354	1.944686
H	0.924084	4.190038	1.271627
H	4.077619	5.729775	2.696001
H	3.695477	4.493322	3.875239
H	4.992577	4.220883	2.709556
H	-2.409596	1.699491	-0.412369
H	-0.806401	-1.198217	0.051563
H	-4.827550	0.269329	0.364542
H	-5.674718	-1.981946	-0.143738
H	-4.102016	-3.845025	-0.579996
H	-1.067697	-2.382939	-2.770148
H	0.644691	-4.639963	0.437698
H	1.144836	-2.219891	-3.836992
H	2.866597	-4.483539	-0.641868
H	3.122794	-3.266202	-2.781845

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	1.409875
O1	C11	1.355695
O2	C11	1.199766
O3	C20	1.360655
O3	C23	1.366318
N4	C17	1.148592
C5	C9	1.510035
C5	C8	1.508389
C5	C6	1.488359
C5	C7	1.522635
C6	H29	1.087802
C6	C7	1.517110
C6	C10	1.485817
C7	H30	1.083654
C7	C11	1.470026
C8	H31	1.087208
C8	H32	1.091743
C8	H33	1.090912
C9	H36	1.089881
C9	H35	1.091946
C9	H34	1.091354
C10	C12	1.333876
C10	H37	1.086293
C12	C14	1.498652
C12	C13	1.498133
C13	H38	1.092930
C13	H39	1.092441
C13	H40	1.087371
C14	H41	1.092659
C14	H43	1.089164
C14	H42	1.092759
C15	C17	1.466802
C15	C16	1.517153
C15	H44	1.096239
C16	C18	1.386011
C16	C19	1.389416
C18	H45	1.081335
C18	C20	1.390566
C19	H46	1.082777
C19	C21	1.384780
C20	C22	1.386530
C21	H47	1.081575
C21	C22	1.384897
C22	H48	1.081766
C23	C24	1.389767
C23	C25	1.386426
C24	C26	1.385775
C24	H49	1.082559
C25	H50	1.081955
C25	C27	1.387251
C26	H51	1.082082
C26	C28	1.388207
C27	H52	1.082014
C27	C28	1.386546
C28	H53	1.081514

Total SCF energy

	Value	Units
Total Energy	-1210.08184359	Eh
Nuclear Repulsion	2538.28686764	Eh
Electronic Energy	-3748.36871123	Eh
One Electron Energy	-6687.28102395	Eh
Two Electron Energy	2938.91231272	Eh
Potential Energy	-2414.84600305	Eh
Kinetic Energy	1204.76415946	Eh
Virial Ratio	2.00441388
Dispersion correction	-0.028003982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.68725	-28.40621	1.28104
y	14.29202	-14.96074	-0.66872
z	2.06115	-2.72066	-0.65951
μ [Debye]			4.03754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08184359	Eh
Final Single Point Energy	-1210.10984757
Nuclear Repulsion	2538.28686764	Eh
Dispersion correction	-0.028003982	Eh

Report data

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