Cyphenothrin_RR_CONF202_gas

Title:	Cyphenothrin_RR_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458389
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_CONF202_gas
O	-1.210314	1.729556	1.296596
O	-0.942676	2.572967	-0.757799
O	-0.271266	-3.072362	0.185497
N	-3.803723	0.654761	3.055063
C	2.080325	2.165345	0.100458
C	1.729361	3.620463	0.042482
C	0.848968	2.689881	0.829592
C	1.926040	1.324042	-1.142944
C	3.217172	1.720635	0.987435
C	2.509554	4.662582	0.759856
C	-0.498850	2.358286	0.335883
C	3.687980	5.140155	0.358496
C	4.387031	4.667721	-0.879887
C	4.401503	6.210009	1.127474
C	-2.451989	1.185835	0.882813
C	-2.264355	-0.064392	0.054002
C	-3.192342	0.892905	2.112397
C	-1.380402	-1.041276	0.487166
C	-2.967283	-0.226847	-1.129318
C	-1.189332	-2.183559	-0.277652
C	-2.778524	-1.377019	-1.878091
C	-1.890123	-2.356964	-1.466679
C	-0.300859	-4.366229	-0.260623
C	-1.387875	-5.185868	0.011844
C	0.798063	-4.851226	-0.950665
C	-1.368392	-6.502120	-0.419834
C	0.809495	-6.173564	-1.370426
C	-0.272957	-7.000179	-1.112033
H	1.291309	3.935787	-0.901661
H	0.939647	2.715987	1.910455
H	2.866509	1.316678	-1.697774
H	1.687640	0.289274	-0.888955
H	1.151382	1.689492	-1.812820
H	4.168800	1.804958	0.458937
H	3.296077	2.317319	1.894706
H	3.089866	0.676550	1.277675
H	2.066052	5.070823	1.663548
H	4.530184	5.494954	-1.579688
H	5.384084	4.288244	-0.642823
H	3.843795	3.881661	-1.400797
H	5.391185	5.870977	1.443710
H	4.559132	7.098424	0.511029
H	3.850213	6.513337	2.016629
H	-3.029319	1.920044	0.310960
H	-0.829816	-0.927080	1.412891
H	-3.644128	0.544181	-1.472933
H	-3.316127	-1.508293	-2.807418
H	-1.741880	-3.240051	-2.073437
H	-2.237415	-4.797815	0.559393
H	1.636352	-4.196703	-1.149923
H	-2.213233	-7.143769	-0.208021
H	1.667964	-6.554823	-1.907267
H	-0.262571	-8.029343	-1.443963

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	1.417253
O1	C11	1.350723
O2	C11	1.199671
O3	C20	1.359163
O3	C23	1.368938
N4	C17	1.148529
C5	C6	1.497967
C5	C9	1.508945
C5	C7	1.524144
C5	C8	1.509186
C6	H29	1.087532
C6	C10	1.486384
C6	C7	1.503535
C7	H30	1.084974
C7	C11	1.473200
C8	H32	1.091829
C8	H31	1.091958
C8	H33	1.087374
C9	H35	1.088760
C9	H34	1.091795
C9	H36	1.091128
C10	H37	1.086284
C10	C12	1.333362
C12	C13	1.498485
C12	C14	1.498342
C13	H38	1.092945
C13	H39	1.092848
C13	H40	1.088275
C14	H42	1.092764
C14	H43	1.089277
C14	H41	1.092894
C15	C17	1.464857
C15	C16	1.511688
C15	H44	1.095166
C16	C18	1.386833
C16	C19	1.385910
C18	H45	1.083122
C18	C20	1.387899
C19	C21	1.385347
C19	H46	1.081977
C20	C22	1.391029
C21	C22	1.385211
C21	H47	1.081618
C22	H48	1.081653
C23	C24	1.388398
C23	C25	1.385283
C24	C26	1.385368
C24	H49	1.082642
C25	C27	1.387410
C25	H50	1.082050
C26	H51	1.081820
C26	C28	1.388229
C27	H52	1.081908
C27	C28	1.386276
C28	H53	1.081418

Total SCF energy

	Value	Units
Total Energy	-1210.08199242	Eh
Nuclear Repulsion	2448.41627022	Eh
Electronic Energy	-3658.49826264	Eh
One Electron Energy	-6507.82888300	Eh
Two Electron Energy	2849.33062036	Eh
Potential Energy	-2414.86105321	Eh
Kinetic Energy	1204.77906079	Eh
Virial Ratio	2.00440158
Dispersion correction	-0.026319842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.23894	-30.87573	1.36321
y	18.39642	-18.81549	-0.41906
z	-6.98479	5.72535	-1.25944
μ [Debye]			4.83620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08199242	Eh
Final Single Point Energy	-1210.10831226
Nuclear Repulsion	2448.41627022	Eh
Dispersion correction	-0.026319842	Eh

Report data

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