Cyphenothrin_RR_CONF217_gas

Title:	Cyphenothrin_RR_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458398
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_CONF217_gas
O	-1.041901	1.741150	1.088736
O	-0.471741	2.147070	-1.035267
O	-1.069914	-3.264988	0.482408
N	-3.901209	1.459432	2.747037
C	2.332378	1.300789	0.252619
C	2.314856	2.725990	-0.189579
C	1.195124	2.217727	0.685622
C	2.084670	0.214890	-0.766252
C	3.282098	0.886150	1.350756
C	3.290341	3.719092	0.330980
C	-0.154295	2.049330	0.117991
C	3.019315	4.992508	0.620249
C	1.659046	5.602799	0.472207
C	4.084163	5.923122	1.116553
C	-2.348069	1.418062	0.646257
C	-2.412043	0.060609	-0.016722
C	-3.197345	1.448368	1.839757
C	-1.699796	-1.004097	0.519260
C	-3.179767	-0.113632	-1.156191
C	-1.761698	-2.244138	-0.095113
C	-3.248994	-1.364227	-1.751597
C	-2.544096	-2.434078	-1.229415
C	-0.358528	-4.124800	-0.305022
C	0.354456	-3.694777	-1.417977
C	-0.329339	-5.457756	0.077919
C	1.089975	-4.614570	-2.149440
C	0.417931	-6.363782	-0.658064
C	1.125364	-5.950191	-1.777058
H	2.021862	2.867492	-1.227568
H	1.213099	2.505434	1.730909
H	1.647061	-0.669560	-0.297981
H	1.424871	0.532706	-1.570867
H	3.031654	-0.088182	-1.216496
H	2.906401	0.002993	1.869520
H	4.259992	0.632143	0.936538
H	3.430892	1.670102	2.093122
H	4.312896	3.371835	0.449260
H	0.924476	4.915871	0.058337
H	1.285705	5.959009	1.435747
H	1.701795	6.475948	-0.183240
H	3.818278	6.339024	2.091447
H	5.049350	5.427944	1.214629
H	4.209057	6.772054	0.440115
H	-2.722572	2.177531	-0.048806
H	-1.093611	-0.883719	1.408525
H	-3.716888	0.722494	-1.584736
H	-3.853114	-1.506453	-2.637344
H	-2.599637	-3.407152	-1.699830
H	0.339572	-2.653258	-1.713734
H	-0.886980	-5.774609	0.949361
H	1.643614	-4.278440	-3.016225
H	0.438476	-7.402695	-0.356748
H	1.701781	-6.661608	-2.352448

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	1.350987
O1	C15	1.416421
O2	C11	1.200137
O3	C23	1.365794
O3	C20	1.361701
N4	C17	1.148348
C5	C9	1.509900
C5	C7	1.523684
C5	C8	1.509514
C5	C6	1.492328
C6	C10	1.486205
C6	H29	1.087791
C6	C7	1.509340
C7	H30	1.084308
C7	C11	1.473599
C8	H31	1.092260
C8	H33	1.091490
C8	H32	1.088001
C9	H36	1.089875
C9	H35	1.091958
C9	H34	1.090977
C10	H37	1.086368
C10	C12	1.333687
C12	C13	1.498233
C12	C14	1.498753
C13	H39	1.093013
C13	H40	1.092624
C13	H38	1.087544
C14	H41	1.092743
C14	H42	1.089223
C14	H43	1.092636
C15	C17	1.465138
C15	C16	1.512056
C15	H44	1.095517
C16	C18	1.388586
C16	C19	1.384973
C18	H45	1.082933
C18	C20	1.385275
C19	H46	1.082246
C19	C21	1.386827
C20	C22	1.390994
C21	C22	1.383523
C21	H47	1.081544
C22	H48	1.082242
C23	C25	1.387180
C23	C24	1.389941
C24	C26	1.386379
C24	H49	1.082800
C25	C27	1.385989
C25	H50	1.082021
C26	H51	1.082042
C26	C28	1.387013
C27	H52	1.081921
C27	C28	1.386963
C28	H53	1.081409

Total SCF energy

	Value	Units
Total Energy	-1210.08140753	Eh
Nuclear Repulsion	2492.51937158	Eh
Electronic Energy	-3702.60077911	Eh
One Electron Energy	-6595.84286645	Eh
Two Electron Energy	2893.24208734	Eh
Potential Energy	-2414.84987080	Eh
Kinetic Energy	1204.76846326	Eh
Virial Ratio	2.00440993
Dispersion correction	-0.027024788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.85661	-27.53306	1.32355
y	16.64474	-16.91014	-0.26540
z	-3.12927	2.02850	-1.10077
μ [Debye]			4.42735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08140753	Eh
Final Single Point Energy	-1210.10843232
Nuclear Repulsion	2492.51937158	Eh
Dispersion correction	-0.027024788	Eh

Report data

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