Cyphenothrin_RR_CONF33_gas

Title:	Cyphenothrin_RR_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420747
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_CONF33_gas
O	-0.670100	0.954326	1.224875
O	-0.629269	2.184680	-0.642998
O	-1.938889	-3.390369	-1.203584
N	-2.915965	0.263369	3.548236
C	2.312130	0.972542	-0.716262
C	2.328917	2.427668	-0.396872
C	1.422516	1.507703	0.396288
C	1.704283	0.522551	-2.021885
C	3.453697	0.096176	-0.257837
C	3.479943	3.097065	0.259053
C	-0.036811	1.611031	0.228872
C	3.408090	4.248088	0.929528
C	2.128528	4.996322	1.144134
C	4.627664	4.880664	1.526882
C	-2.082994	0.931677	1.162283
C	-2.618162	-0.051188	0.144686
C	-2.530817	0.556171	2.506608
C	-1.966740	-1.262431	-0.053667
C	-3.781919	0.248481	-0.541791
C	-2.496897	-2.176541	-0.953573
C	-4.307466	-0.680521	-1.428670
C	-3.671918	-1.888592	-1.640970
C	-0.650728	-3.624957	-0.799866
C	-0.417321	-4.306393	0.383895
C	0.402428	-3.208748	-1.600336
C	0.888988	-4.574714	0.766708
C	1.704072	-3.481514	-1.208214
C	1.951127	-4.161334	-0.023981
H	1.787172	3.042594	-1.111088
H	1.742396	1.252539	1.400002
H	2.473718	0.499904	-2.795811
H	1.294114	-0.484485	-1.929474
H	0.908272	1.177651	-2.368515
H	3.121862	-0.939509	-0.166151
H	4.272575	0.122005	-0.979838
H	3.854145	0.399417	0.709304
H	4.451521	2.624146	0.153153
H	2.200661	6.010424	0.743511
H	1.267865	4.516309	0.682755
H	1.918981	5.100866	2.211776
H	5.526191	4.293378	1.341961
H	4.790844	5.880931	1.118294
H	4.519924	5.000470	2.607726
H	-2.478066	1.929397	0.941316
H	-1.061346	-1.489803	0.494377
H	-4.277160	1.199294	-0.392161
H	-5.216542	-0.454092	-1.969298
H	-4.072560	-2.613710	-2.336724
H	-1.251886	-4.625243	0.994642
H	0.200310	-2.687595	-2.527495
H	1.074718	-5.107534	1.689693
H	2.527263	-3.164680	-1.835294
H	2.967737	-4.374312	0.277854

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	1.350681
O1	C15	1.414461
O2	C11	1.200099
O3	C23	1.370175
O3	C20	1.359138
N4	C17	1.148504
C5	C7	1.521702
C5	C9	1.510413
C5	C8	1.508848
C5	C6	1.489860
C6	C7	1.515586
C6	H29	1.087072
C6	C10	1.484315
C7	H30	1.083916
C7	C11	1.472528
C8	H31	1.091561
C8	H32	1.091284
C8	H33	1.087631
C9	H34	1.091405
C9	H36	1.089805
C9	H35	1.092023
C10	C12	1.333999
C10	H37	1.085740
C12	C13	1.497728
C12	C14	1.498114
C13	H39	1.088129
C13	H40	1.093023
C13	H38	1.092751
C14	H42	1.092752
C14	H43	1.092788
C14	H41	1.089243
C15	H44	1.095606
C15	C17	1.465865
C15	C16	1.512591
C16	C19	1.383973
C16	C18	1.389534
C18	H45	1.082492
C18	C20	1.387982
C19	C21	1.387732
C19	H46	1.082450
C20	C22	1.391439
C21	H47	1.081651
C21	C22	1.381459
C22	H48	1.081843
C23	C24	1.385685
C23	C25	1.386766
C24	C26	1.387438
C24	H49	1.082209
C25	H50	1.082625
C25	C27	1.386520
C26	H51	1.081801
C26	C28	1.387159
C27	H52	1.082246
C27	C28	1.387660
C28	H53	1.081647

Total SCF energy

	Value	Units
Total Energy	-1210.08187269	Eh
Nuclear Repulsion	2549.79642963	Eh
Electronic Energy	-3759.87830232	Eh
One Electron Energy	-6710.44319740	Eh
Two Electron Energy	2950.56489508	Eh
Potential Energy	-2414.85534391	Eh
Kinetic Energy	1204.77347122	Eh
Virial Ratio	2.00440614
Dispersion correction	-0.028278130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.26558	-28.97940	1.28618
y	17.48652	-17.43599	0.05053
z	-3.49287	2.60188	-0.89099
μ [Debye]			3.97909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08187269	Eh
Final Single Point Energy	-1210.11015082
Nuclear Repulsion	2549.79642963	Eh
Dispersion correction	-0.028278130	Eh

Report data

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