Allethrin_RS_CONF62_gas

Title:	Allethrin_RS_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453677
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF62_gas
O	0.338718	1.212060	0.306927
O	0.762300	1.446302	2.492867
O	-3.507047	0.972915	-2.113612
C	3.284286	1.606831	-0.246187
C	3.101445	0.146559	0.008424
C	2.585668	1.174003	1.024970
C	2.567260	2.310173	-1.373615
C	4.677119	2.158745	-0.033955
C	2.196450	-0.708078	-0.792209
C	1.151432	1.301851	1.363597
C	1.934635	-1.993518	-0.547267
C	-1.075467	1.197899	0.507701
C	2.488986	-2.755492	0.618675
C	1.027518	-2.779630	-1.444059
C	-1.774370	1.872763	-0.666109
C	-1.582456	-0.224961	0.499399
C	-2.498844	-0.426662	-0.457226
C	-2.717859	0.817461	-1.216815
C	-1.074674	-1.210400	1.486265
C	-3.260746	-1.680494	-0.756613
C	-4.359180	-1.912977	0.237832
C	-4.487318	-3.002225	0.983174
H	3.991385	-0.363667	0.364517
H	3.183948	1.260816	1.924467
H	2.444736	3.369260	-1.141345
H	3.167971	2.241956	-2.282273
H	1.584648	1.909255	-1.597294
H	4.643901	3.222015	0.209450
H	5.200962	1.650655	0.776645
H	5.276582	2.041392	-0.938424
H	1.731573	-0.258515	-1.661880
H	-1.312520	1.678268	1.460117
H	1.688977	-3.262651	1.163830
H	3.021019	-2.128062	1.330768
H	3.173076	-3.538981	0.282299
H	0.150866	-3.136108	-0.895308
H	1.529268	-3.666936	-1.838012
H	0.673663	-2.190135	-2.288612
H	-1.067291	2.175615	-1.440239
H	-2.329673	2.765314	-0.375530
H	-1.111055	-0.801542	2.496903
H	-1.645119	-2.136391	1.469367
H	-0.027789	-1.444614	1.280854
H	-2.588897	-2.541981	-0.780089
H	-3.692941	-1.588795	-1.756898
H	-5.086939	-1.112851	0.331986
H	-5.303890	-3.119096	1.682212
H	-3.785909	-3.825727	0.915730

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	C12	1.428436
O1	C10	1.336083
O2	C10	1.203138
O3	C18	1.204669
C4	C6	1.513687
C4	C8	1.513154
C4	C7	1.509937
C4	C5	1.493537
C5	C6	1.534612
C5	H23	1.085876
C5	C9	1.480011
C6	C10	1.479205
C6	H24	1.083776
C7	H26	1.091406
C7	H25	1.091158
C7	H27	1.084571
C8	H28	1.091280
C8	H29	1.090706
C8	H30	1.091417
C9	H31	1.083764
C9	C11	1.334504
C11	C14	1.498356
C11	C13	1.499110
C12	H32	1.092724
C12	C16	1.510509
C12	C15	1.523725
C13	H34	1.088028
C13	H33	1.092895
C13	H35	1.093153
C14	H37	1.092824
C14	H38	1.089031
C14	H36	1.093948
C15	H40	1.090617
C15	H39	1.091310
C15	C18	1.518918
C16	C17	1.339993
C16	C19	1.484196
C17	C18	1.474037
C17	C20	1.497405
C19	H42	1.087728
C19	H43	1.092254
C19	H41	1.090815
C20	H44	1.092745
C20	H45	1.093513
C20	C21	1.499842
C21	H46	1.085679
C21	C22	1.326053
C22	H48	1.083826
C22	H47	1.081251

Total SCF energy

	Value	Units
Total Energy	-965.39938232	Eh
Nuclear Repulsion	1896.49861496	Eh
Electronic Energy	-2861.89799728	Eh
One Electron Energy	-5078.74958215	Eh
Two Electron Energy	2216.85158487	Eh
Potential Energy	-1926.44447372	Eh
Kinetic Energy	961.04509140	Eh
Virial Ratio	2.00453079
Dispersion correction	-0.027005531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.53019	-11.32709	1.20309
y	-11.62101	11.04836	-0.57265
z	-1.21614	1.38036	0.16422
μ [Debye]			3.41238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39938232	Eh
Final Single Point Energy	-965.42638785
Nuclear Repulsion	1896.49861496	Eh
Dispersion correction	-0.027005531	Eh

Report data

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