Cyphenothrin_RR_CONF411_gas

Title:	Cyphenothrin_RR_CONF411_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420719
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_CONF411_gas
O	-0.710644	0.953183	-0.008332
O	-0.814085	2.922276	1.045812
O	-1.802906	-3.777996	-1.700142
N	-1.884662	-0.245174	2.924767
C	1.548830	3.574884	-0.956387
C	2.069190	3.362024	0.431866
C	1.153536	2.324876	-0.187105
C	0.546891	4.679606	-1.185876
C	2.464109	3.360212	-2.138041
C	3.472732	3.011904	0.718296
C	-0.201725	2.146905	0.364690
C	4.251662	3.543261	1.663617
C	3.830501	4.620930	2.616376
C	5.664882	3.073447	1.842618
C	-2.009089	0.635111	0.462551
C	-2.592179	-0.437440	-0.420938
C	-1.927940	0.159948	1.850693
C	-1.880335	-1.611993	-0.633767
C	-3.836928	-0.250651	-0.998023
C	-2.434481	-2.610096	-1.420963
C	-4.376680	-1.252948	-1.793352
C	-3.686053	-2.430280	-2.004239
C	-0.810578	-4.241255	-0.878494
C	0.397578	-4.588871	-1.461223
C	-1.015770	-4.410585	0.484887
C	1.410600	-5.111492	-0.670675
C	0.009129	-4.921049	1.265344
C	1.223936	-5.272774	0.693500
H	1.574230	3.970842	1.180164
H	1.616046	1.407752	-0.534635
H	-0.109395	4.441361	-2.025179
H	-0.076072	4.876731	-0.316979
H	1.073162	5.602997	-1.433154
H	1.881832	3.182727	-3.043572
H	3.079967	4.245429	-2.305474
H	3.136490	2.513124	-2.011110
H	3.906841	2.235152	0.095646
H	4.474917	5.497311	2.510824
H	2.803827	4.952091	2.480452
H	3.934316	4.282461	3.650148
H	6.371901	3.899322	1.728209
H	5.818895	2.668513	2.846211
H	5.935779	2.299336	1.125256
H	-2.653971	1.518748	0.452771
H	-0.904715	-1.743583	-0.183247
H	-4.387026	0.666431	-0.830312
H	-5.348307	-1.115528	-2.248174
H	-4.103843	-3.217834	-2.617194
H	0.535490	-4.454631	-2.526026
H	-1.962946	-4.142215	0.935373
H	2.352703	-5.386462	-1.126230
H	-0.147130	-5.046264	2.328409
H	2.018562	-5.672960	1.308329

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	1.350228
O1	C15	1.417343
O2	C11	1.200047
O3	C23	1.369098
O3	C20	1.356768
N4	C17	1.148752
C5	C9	1.510009
C5	C8	1.508959
C5	C6	1.497775
C5	C7	1.520057
C6	H29	1.084248
C6	C10	1.474638
C6	C7	1.515659
C7	H30	1.084347
C7	C11	1.474070
C8	H33	1.091219
C8	H32	1.087163
C8	H31	1.091742
C9	H35	1.091295
C9	H34	1.091116
C9	H36	1.088929
C10	H37	1.086042
C10	C12	1.335179
C12	C13	1.498832
C12	C14	1.499986
C13	H40	1.092714
C13	H39	1.087291
C13	H38	1.092912
C14	H42	1.093110
C14	H43	1.089606
C14	H41	1.093176
C15	C17	1.469457
C15	H44	1.093976
C15	C16	1.506955
C16	C19	1.384672
C16	C18	1.389818
C18	H45	1.082644
C18	C20	1.386710
C19	H46	1.082485
C19	C21	1.388697
C20	C22	1.392472
C21	H47	1.081576
C21	C22	1.381141
C22	H48	1.081898
C23	C25	1.389095
C23	C24	1.385659
C24	H49	1.082056
C24	C26	1.387196
C25	H50	1.082637
C25	C27	1.385678
C26	H51	1.081987
C26	C28	1.386300
C27	H52	1.081759
C27	C28	1.387974
C28	H53	1.081478

Total SCF energy

	Value	Units
Total Energy	-1210.08363121	Eh
Nuclear Repulsion	2430.08843759	Eh
Electronic Energy	-3640.17206880	Eh
One Electron Energy	-6471.25171296	Eh
Two Electron Energy	2831.07964415	Eh
Potential Energy	-2414.85155963	Eh
Kinetic Energy	1204.76792842	Eh
Virial Ratio	2.00441222
Dispersion correction	-0.023813712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.43685	-28.71875	0.71810
y	26.15502	-25.98334	0.17168
z	-0.61373	-0.77669	-1.39042
μ [Debye]			4.00154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08363121	Eh
Final Single Point Energy	-1210.10744493
Nuclear Repulsion	2430.08843759	Eh
Dispersion correction	-0.023813712	Eh

Report data

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