Cyphenothrin_RR_CONF296_gas

Title:	Cyphenothrin_RR_CONF296_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420757
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_CONF296_gas
O	-1.095163	1.934435	-0.468814
O	0.127332	0.762372	-1.930356
O	-1.023725	-3.589321	0.134903
N	-4.338717	2.547429	-0.284072
C	1.341848	3.751738	-0.100260
C	1.316752	2.695218	0.949685
C	1.238547	2.296417	-0.520224
C	0.171647	4.697853	-0.226498
C	2.658837	4.409213	-0.444270
C	2.502313	2.310942	1.755222
C	0.065324	1.595902	-1.067604
C	2.664330	1.125921	2.346656
C	1.670409	0.008778	2.243251
C	3.878438	0.825262	3.172295
C	-2.214688	1.089347	-0.714012
C	-2.147467	-0.106698	0.204301
C	-3.399047	1.913779	-0.469646
C	-1.668594	-1.307805	-0.298191
C	-2.453655	0.021917	1.554166
C	-1.471503	-2.381176	0.562482
C	-2.275840	-1.062668	2.396481
C	-1.775728	-2.260375	1.911316
C	-0.098528	-3.677951	-0.868452
C	-0.236029	-4.736186	-1.754906
C	0.969231	-2.796377	-0.980880
C	0.704637	-4.914908	-2.757017
C	1.894484	-2.980146	-1.996703
C	1.770478	-4.036944	-2.886187
H	0.367934	2.613867	1.472375
H	2.150355	1.885774	-0.937533
H	-0.768086	4.271655	0.113021
H	0.362191	5.589053	0.373953
H	0.040682	5.021936	-1.260261
H	2.627309	4.819885	-1.454410
H	2.866412	5.233029	0.241322
H	3.499810	3.717768	-0.396685
H	3.274693	3.062720	1.887620
H	0.806534	0.248882	1.626042
H	2.141145	-0.886461	1.827814
H	1.298830	-0.273157	3.231407
H	3.603854	0.580149	4.201086
H	4.414737	-0.041920	2.779312
H	4.572345	1.664242	3.202508
H	-2.237220	0.767838	-1.759424
H	-1.429371	-1.397228	-1.349868
H	-2.835865	0.956074	1.945918
H	-2.518412	-0.973674	3.446823
H	-1.624770	-3.106114	2.568969
H	-1.073807	-5.413043	-1.651473
H	1.081100	-1.968063	-0.293199
H	0.595888	-5.742729	-3.445038
H	2.719306	-2.286528	-2.089164
H	2.497863	-4.174332	-3.674454

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	1.349031
O1	C15	1.423949
O2	C11	1.201232
O3	C23	1.367686
O3	C20	1.357550
N4	C17	1.148447
C5	C7	1.518223
C5	C9	1.511647
C5	C6	1.489714
C5	C8	1.510113
C6	C10	1.483952
C6	C7	1.525054
C6	H29	1.086314
C7	H30	1.083590
C7	C11	1.472005
C8	H32	1.091369
C8	H31	1.086285
C8	H33	1.091260
C9	H35	1.091694
C9	H34	1.090884
C9	H36	1.089769
C10	C12	1.334286
C10	H37	1.085942
C12	C14	1.498711
C12	C13	1.498860
C13	H39	1.093450
C13	H38	1.088521
C13	H40	1.092708
C14	H43	1.089177
C14	H41	1.092652
C14	H42	1.092729
C15	C17	1.463595
C15	H44	1.093966
C15	C16	1.509417
C16	C19	1.390118
C16	C18	1.387255
C18	H45	1.082242
C18	C20	1.389866
C19	C21	1.384716
C19	H46	1.082683
C20	C22	1.387984
C21	C22	1.385640
C21	H47	1.081656
C22	H48	1.081929
C23	C24	1.387288
C23	C25	1.389216
C24	H49	1.081992
C24	C26	1.386009
C25	H50	1.082370
C25	C27	1.386276
C26	H51	1.081890
C26	C28	1.386911
C27	H52	1.081659
C27	C28	1.386860
C28	H53	1.081355

Total SCF energy

	Value	Units
Total Energy	-1210.07894738	Eh
Nuclear Repulsion	2585.51375262	Eh
Electronic Energy	-3795.59270000	Eh
One Electron Energy	-6781.74722337	Eh
Two Electron Energy	2986.15452337	Eh
Potential Energy	-2414.84786730	Eh
Kinetic Energy	1204.76891993	Eh
Virial Ratio	2.00440751
Dispersion correction	-0.029791369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.03761	-23.53619	1.50142
y	13.70638	-13.99028	-0.28390
z	10.25136	-9.70461	0.54675
μ [Debye]			4.12508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07894738	Eh
Final Single Point Energy	-1210.10873875
Nuclear Repulsion	2585.51375262	Eh
Dispersion correction	-0.029791369	Eh

Report data

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