Cyphenothrin_RR_CONF169_gas

Title:	Cyphenothrin_RR_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420805
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_CONF169_gas
O	-1.035770	1.834634	0.239578
O	-1.587982	2.540797	-1.807135
O	-0.859615	-3.223126	-0.668472
N	-2.736660	1.152474	2.989813
C	1.470124	3.598981	-0.109981
C	1.769162	2.140918	-0.270694
C	0.663513	2.776065	-1.099377
C	0.865839	4.071605	1.190654
C	2.397404	4.626385	-0.717948
C	2.968406	1.619020	-0.948299
C	-0.754347	2.396104	-0.958050
C	3.636621	0.505318	-0.637690
C	3.286538	-0.422439	0.485491
C	4.828926	0.082530	-1.443980
C	-2.351897	1.346285	0.411148
C	-2.555680	-0.003721	-0.237298
C	-2.551045	1.245319	1.859923
C	-1.569946	-0.976521	-0.121307
C	-3.733949	-0.266678	-0.914987
C	-1.783936	-2.228349	-0.680275
C	-3.935255	-1.521888	-1.469796
C	-2.970838	-2.504818	-1.350473
C	0.055986	-3.360334	0.333306
C	1.316819	-3.805539	-0.038898
C	-0.249114	-3.148588	1.672394
C	2.275446	-4.041536	0.933877
C	0.725875	-3.373033	2.632916
C	1.988936	-3.818651	2.272443
H	1.406368	1.535270	0.550762
H	0.901342	2.972144	-2.138897
H	0.272710	3.313615	1.695709
H	1.663591	4.367692	1.874161
H	0.231450	4.945529	1.030392
H	2.777659	4.336333	-1.696322
H	1.880028	5.579131	-0.840311
H	3.256743	4.794361	-0.066650
H	3.324719	2.193384	-1.798009
H	2.468328	-0.074965	1.111839
H	3.004065	-1.406116	0.104025
H	4.150057	-0.578592	1.136290
H	5.718395	-0.007808	-0.815520
H	4.666714	-0.899257	-1.896349
H	5.054536	0.785968	-2.244681
H	-3.086808	2.055754	0.016366
H	-0.643007	-0.756288	0.393315
H	-4.487873	0.502798	-1.018121
H	-4.851928	-1.735382	-2.002491
H	-3.120407	-3.485996	-1.780881
H	1.533068	-3.974308	-1.085697
H	-1.235681	-2.818391	1.971096
H	3.254730	-4.395553	0.639494
H	0.486577	-3.205443	3.674618
H	2.740596	-3.997122	3.029098

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	1.414253
O1	C11	1.352317
O2	C11	1.198678
O3	C20	1.357973
O3	C23	1.364079
N4	C17	1.148793
C5	C8	1.510028
C5	C9	1.511632
C5	C6	1.497064
C5	C7	1.518788
C6	H29	1.083152
C6	C10	1.472994
C6	C7	1.520719
C7	C11	1.474676
C7	H30	1.084256
C8	H32	1.091447
C8	H33	1.091731
C8	H31	1.086937
C9	H36	1.091269
C9	H34	1.089009
C9	H35	1.091043
C10	C12	1.335411
C10	H37	1.085753
C12	C13	1.498275
C12	C14	1.500148
C13	H40	1.092515
C13	H38	1.087436
C13	H39	1.092212
C14	H42	1.093095
C14	H41	1.092830
C14	H43	1.089425
C15	C17	1.465880
C15	H44	1.095122
C15	C16	1.511465
C16	C19	1.384459
C16	C18	1.389772
C18	H45	1.082845
C18	C20	1.387556
C19	H46	1.082188
C19	C21	1.387043
C20	C22	1.390804
C21	C22	1.382205
C21	H47	1.081496
C22	H48	1.081819
C23	C25	1.389633
C23	C24	1.387964
C24	H49	1.082144
C24	C26	1.385984
C25	H50	1.082390
C25	C27	1.386932
C26	C28	1.386912
C26	H51	1.082121
C27	H52	1.081893
C27	C28	1.387025
C28	H53	1.081375

Total SCF energy

	Value	Units
Total Energy	-1210.08019524	Eh
Nuclear Repulsion	2568.07490980	Eh
Electronic Energy	-3778.15510504	Eh
One Electron Energy	-6746.88847869	Eh
Two Electron Energy	2968.73337365	Eh
Potential Energy	-2414.85097688	Eh
Kinetic Energy	1204.77078163	Eh
Virial Ratio	2.00440699
Dispersion correction	-0.028115327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.91321	-27.89126	1.02194
y	10.45769	-10.69676	-0.23907
z	-1.13222	0.63863	-0.49359
μ [Debye]			2.94799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08019524	Eh
Final Single Point Energy	-1210.10831057
Nuclear Repulsion	2568.0749098	Eh
Dispersion correction	-0.028115327	Eh

Report data

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