Cyphenothrin_RR_CONF653_gas

Title:	Cyphenothrin_RR_CONF653_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420648
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_CONF653_gas
O	-0.575675	1.859407	-0.238115
O	1.032576	0.974944	-1.513063
O	-0.077244	-3.873325	-0.060106
N	-3.876448	1.730124	-0.373271
C	1.303069	4.321355	-0.092675
C	1.298309	3.532759	1.172140
C	1.577493	2.826330	-0.143224
C	0.003631	4.895148	-0.604356
C	2.496095	5.192133	-0.410509
C	2.367706	3.640362	2.196503
C	0.685786	1.803256	-0.717300
C	2.714854	2.662677	3.034751
C	2.079790	1.305485	3.022050
C	3.784446	2.860636	4.065357
C	-1.444884	0.807299	-0.630153
C	-1.228929	-0.415253	0.229338
C	-2.802742	1.335658	-0.478597
C	-0.780883	-1.590207	-0.350950
C	-1.428462	-0.337768	1.603505
C	-0.550002	-2.704555	0.448633
C	-1.174412	-1.447165	2.390701
C	-0.742228	-2.634729	1.819865
C	-0.549278	-4.325811	-1.261102
C	-1.906276	-4.327567	-1.559582
C	0.372471	-4.838544	-2.160835
C	-2.332775	-4.844079	-2.772856
C	-0.069535	-5.360362	-3.367106
C	-1.420080	-5.360871	-3.681333
H	0.305750	3.343194	1.570957
H	2.614389	2.571764	-0.329443
H	0.004786	4.959352	-1.693897
H	-0.868783	4.321579	-0.301689
H	-0.123743	5.907725	-0.217361
H	3.436222	4.750600	-0.080636
H	2.570387	5.359909	-1.485970
H	2.399570	6.167745	0.070237
H	2.876246	4.596403	2.278340
H	1.648628	1.071544	3.998895
H	1.291171	1.202361	2.279491
H	2.825093	0.531767	2.820801
H	4.584088	2.125375	3.946424
H	4.229657	3.853197	4.010474
H	3.386914	2.726762	5.074432
H	-1.299079	0.553564	-1.684743
H	-0.594514	-1.633969	-1.416777
H	-1.783397	0.579548	2.055987
H	-1.327512	-1.395485	3.460206
H	-0.551927	-3.507826	2.429820
H	-2.625229	-3.936217	-0.851042
H	1.425066	-4.829295	-1.910736
H	-3.389722	-4.847543	-3.004143
H	0.650684	-5.761368	-4.067714
H	-1.760327	-5.764627	-4.625106

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	1.419912
O1	C11	1.350576
O2	C11	1.199834
O3	C20	1.359536
O3	C23	1.367462
N4	C17	1.148713
C5	C8	1.509833
C5	C7	1.520843
C5	C6	1.490525
C5	C9	1.510822
C6	C7	1.518936
C6	C10	1.484759
C6	H29	1.086353
C7	H30	1.083806
C7	C11	1.473562
C8	H31	1.091432
C8	H33	1.091468
C8	H32	1.087058
C9	H35	1.091002
C9	H34	1.089774
C9	H36	1.091903
C10	H37	1.085967
C10	C12	1.333806
C12	C13	1.498478
C12	C14	1.498454
C13	H39	1.088094
C13	H40	1.092985
C13	H38	1.093094
C14	H42	1.089221
C14	H43	1.092788
C14	H41	1.092786
C15	H44	1.094441
C15	C17	1.464893
C15	C16	1.509965
C16	C18	1.384917
C16	C19	1.390738
C18	H45	1.082883
C18	C20	1.390831
C19	H46	1.082676
C19	C21	1.383828
C20	C22	1.386400
C21	H47	1.081643
C21	C22	1.386703
C22	H48	1.081923
C23	C24	1.389438
C23	C25	1.386375
C24	C26	1.385900
C24	H49	1.082625
C25	H50	1.081939
C25	C27	1.386634
C26	H51	1.081962
C26	C28	1.387594
C27	C28	1.386618
C27	H52	1.081838
C28	H53	1.081432

Total SCF energy

	Value	Units
Total Energy	-1210.07962021	Eh
Nuclear Repulsion	2491.99735649	Eh
Electronic Energy	-3702.07697670	Eh
One Electron Energy	-6594.88152941	Eh
Two Electron Energy	2892.80455271	Eh
Potential Energy	-2414.85230359	Eh
Kinetic Energy	1204.77268338	Eh
Virial Ratio	2.00440493
Dispersion correction	-0.027090482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.74429	-17.72062	1.02367
y	21.85576	-21.95792	-0.10216
z	11.58190	-11.12108	0.46082
μ [Debye]			2.86523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07962021	Eh
Final Single Point Energy	-1210.10671069
Nuclear Repulsion	2491.99735649	Eh
Dispersion correction	-0.027090482	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License