Allethrin_RR_CONF48_gas

Title:	Allethrin_RR_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453485
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_RR_CONF48_gas
O	-0.394955	-0.812978	0.000511
O	0.711940	-0.220552	-1.859705
O	-4.656294	-2.563141	0.369326
C	2.579104	1.141666	0.271635
C	3.217109	-0.090444	-0.292168
C	1.817792	-0.176160	0.257769
C	3.020663	1.622747	1.631745
C	2.194659	2.262809	-0.662332
C	4.325241	-0.801262	0.396499
C	0.686792	-0.394613	-0.669160
C	5.609184	-0.447933	0.327226
C	-1.596838	-1.091409	-0.724176
C	6.676884	-1.235399	1.023918
C	6.090004	0.740030	-0.448635
C	-2.294721	-2.313830	-0.146732
C	-2.578464	0.041377	-0.554257
C	-3.763122	-0.387857	-0.083217
C	-3.722287	-1.857141	0.092786
C	-2.191056	1.419074	-0.950788
C	-4.985628	0.350490	0.195138
C	-5.050186	1.578519	0.709943
C	-6.319209	2.303712	1.002412
H	3.254763	-0.114821	-1.378444
H	1.699167	-0.640659	1.231013
H	3.260766	0.803157	2.307527
H	3.915604	2.241922	1.543053
H	2.241633	2.228081	2.098531
H	1.948333	1.917287	-1.663348
H	1.337015	2.818122	-0.276051
H	3.024367	2.967602	-0.748109
H	4.061588	-1.680663	0.977095
H	-1.358322	-1.221167	-1.782991
H	7.405640	-1.627245	0.310001
H	7.233929	-0.608600	1.724664
H	6.267364	-2.078158	1.579376
H	6.646427	1.424916	0.196055
H	6.778930	0.432692	-1.239703
H	5.279770	1.300565	-0.910940
H	-1.850092	-2.606550	0.806873
H	-2.264219	-3.185352	-0.800649
H	-1.600715	1.900832	-0.166831
H	-3.065017	2.042389	-1.134337
H	-1.571102	1.405680	-1.847576
H	-5.908871	-0.188683	0.004340
H	-4.131806	2.095963	0.970504
H	-6.367877	3.248994	0.457655
H	-7.193606	1.713560	0.731090
H	-6.394146	2.550894	2.063314

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	C10	1.339278
O1	C12	1.430810
O2	C10	1.203465
O3	C18	1.203029
C4	C7	1.508745
C4	C8	1.508991
C4	C5	1.497671
C4	C6	1.521990
C5	C9	1.485759
C5	H23	1.087202
C5	C6	1.505944
C6	H24	1.084912
C6	C10	1.478540
C7	H26	1.091862
C7	H25	1.089063
C7	H27	1.091424
C8	H29	1.092309
C8	H30	1.092019
C8	H28	1.087242
C9	H31	1.086255
C9	C11	1.333473
C11	C13	1.498488
C11	C14	1.498134
C12	C16	1.508531
C12	H32	1.093076
C12	C15	1.521445
C13	H35	1.089258
C13	H34	1.092804
C13	H33	1.092843
C14	H37	1.093098
C14	H36	1.092841
C14	H38	1.088304
C15	H40	1.089995
C15	C18	1.517853
C15	H39	1.092127
C16	C19	1.485049
C16	C17	1.345190
C17	C18	1.480351
C17	C20	1.455046
C19	H41	1.093244
C19	H43	1.090299
C19	H42	1.089045
C20	C21	1.333134
C20	H44	1.086043
C21	C22	1.490591
C21	H45	1.085846
C22	H46	1.092102
C22	H48	1.091892
C22	H47	1.089250

Total SCF energy

	Value	Units
Total Energy	-965.41250561	Eh
Nuclear Repulsion	1769.34302036	Eh
Electronic Energy	-2734.75552597	Eh
One Electron Energy	-4824.74641571	Eh
Two Electron Energy	2089.99088974	Eh
Potential Energy	-1926.46345228	Eh
Kinetic Energy	961.05094667	Eh
Virial Ratio	2.00453832
Dispersion correction	-0.022510060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.34361	-20.16299	1.18062
y	16.69560	-15.47132	1.22428
z	4.89530	-4.54102	0.35428
μ [Debye]			4.41589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41250561	Eh
Final Single Point Energy	-965.43501567
Nuclear Repulsion	1769.34302036	Eh
Dispersion correction	-0.022510060	Eh

Report data

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