Cyphenothrin_RR_CONF192_gas

Title:	Cyphenothrin_RR_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420797
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_CONF192_gas
O	-1.317445	1.867088	1.120174
O	-0.784795	2.598083	-0.926017
O	-0.227248	-2.865996	0.009725
N	-4.064609	0.856006	2.652667
C	2.078552	1.951989	0.300413
C	1.895305	3.423876	0.082069
C	0.841249	2.663939	0.834856
C	1.970506	1.018960	-0.881199
C	3.061763	1.484353	1.344678
C	2.711251	4.441154	0.794521
C	-0.470726	2.407077	0.215242
C	3.954228	4.786834	0.458056
C	4.695228	4.169473	-0.688320
C	4.704397	5.840254	1.214547
C	-2.526988	1.348946	0.597848
C	-2.302136	0.081797	-0.197277
C	-3.376810	1.080713	1.760789
C	-1.398089	-0.862435	0.265600
C	-3.005314	-0.137268	-1.370908
C	-1.181143	-2.021336	-0.464655
C	-2.795745	-1.308542	-2.081562
C	-1.883877	-2.253734	-1.642077
C	-0.309259	-4.204656	-0.259493
C	0.799102	-4.825197	-0.813006
C	-1.446324	-4.935845	0.059560
C	0.770382	-6.192895	-1.043749
C	-1.465505	-6.299567	-0.184925
C	-0.360950	-6.933224	-0.737140
H	1.599311	3.691510	-0.929510
H	0.816129	2.780083	1.913428
H	2.957394	0.882852	-1.328474
H	1.611278	0.034020	-0.575676
H	1.306065	1.389323	-1.658452
H	3.110809	2.153337	2.202487
H	2.793243	0.489971	1.705303
H	4.066597	1.424429	0.921845
H	2.243716	4.945105	1.635484
H	5.635293	3.727353	-0.349120
H	4.124108	3.393957	-1.195028
H	4.960563	4.927330	-1.429745
H	5.635241	5.440362	1.624311
H	4.983083	6.670611	0.561255
H	4.120678	6.245064	2.040162
H	-3.033993	2.089640	-0.030110
H	-0.847428	-0.708662	1.185363
H	-3.701015	0.605852	-1.738214
H	-3.334957	-1.482345	-3.002982
H	-1.715980	-3.154059	-2.218130
H	1.676448	-4.238641	-1.052046
H	-2.305206	-4.445352	0.499942
H	1.637137	-6.678482	-1.472128
H	-2.349552	-6.870853	0.065375
H	-0.381401	-7.998608	-0.921837

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	1.415729
O1	C11	1.351822
O2	C11	1.198997
O3	C20	1.359560
O3	C23	1.367924
N4	C17	1.148480
C5	C9	1.508601
C5	C7	1.524277
C5	C8	1.509445
C5	C6	1.499235
C6	H29	1.087443
C6	C10	1.486005
C6	C7	1.501741
C7	H30	1.085098
C7	C11	1.473492
C8	H31	1.092029
C8	H32	1.092015
C8	H33	1.087554
C9	H34	1.088936
C9	H36	1.091820
C9	H35	1.091306
C10	H37	1.086174
C10	C12	1.333302
C12	C13	1.498130
C12	C14	1.498241
C13	H39	1.088281
C13	H40	1.092914
C13	H38	1.092817
C14	H42	1.092680
C14	H43	1.089146
C14	H41	1.092836
C15	C17	1.465121
C15	C16	1.512762
C15	H44	1.095451
C16	C18	1.386770
C16	C19	1.385590
C18	H45	1.082976
C18	C20	1.386863
C19	C21	1.385940
C19	H46	1.082193
C20	C22	1.390743
C21	C22	1.384933
C21	H47	1.081652
C22	H48	1.081948
C23	C24	1.385609
C23	C25	1.389010
C24	H49	1.082092
C24	C26	1.387323
C25	C27	1.385597
C25	H50	1.082681
C26	C28	1.386365
C26	H51	1.081928
C27	H52	1.081923
C27	C28	1.387986
C28	H53	1.081469

Total SCF energy

	Value	Units
Total Energy	-1210.08157243	Eh
Nuclear Repulsion	2462.79921606	Eh
Electronic Energy	-3672.88078849	Eh
One Electron Energy	-6536.55380049	Eh
Two Electron Energy	2863.67301200	Eh
Potential Energy	-2414.86154958	Eh
Kinetic Energy	1204.77997716	Eh
Virial Ratio	2.00440047
Dispersion correction	-0.026840454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.27086	-31.89690	1.37396
y	15.04335	-15.53570	-0.49235
z	-3.78429	2.73494	-1.04934
μ [Debye]			4.56909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08157243	Eh
Final Single Point Energy	-1210.10841288
Nuclear Repulsion	2462.79921606	Eh
Dispersion correction	-0.026840454	Eh

Report data

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