Allethrin_CONF25_gas

Title:	Allethrin_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453268
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_CONF25_gas
O	0.350617	0.464517	-0.130887
O	-0.750126	0.042867	1.777707
O	4.438412	2.506557	-0.757236
C	-2.578477	-1.673002	-0.096394
C	-3.223088	-0.345423	0.151948
C	-1.783993	-0.401647	-0.332981
C	-2.280808	-2.556751	1.090753
C	-2.933545	-2.463515	-1.333722
C	-4.261321	0.225689	-0.722925
C	-0.706876	0.041482	0.574819
C	-5.286076	0.997903	-0.353719
C	1.485937	0.982019	0.562850
C	-6.265597	1.505528	-1.370095
C	-5.571090	1.434443	1.051065
C	2.096510	2.138990	-0.217638
C	2.583270	-0.051614	0.647023
C	3.752161	0.425399	0.198114
C	3.570856	1.793773	-0.321057
C	2.308456	-1.397740	1.209973
C	5.081111	-0.258556	0.148545
C	5.245667	-1.035641	-1.123781
C	5.452780	-2.343435	-1.187537
H	-3.303718	-0.095216	1.203624
H	-1.618935	-0.152612	-1.375168
H	-3.128227	-3.220614	1.270853
H	-1.408043	-3.185085	0.900208
H	-2.096800	-1.996508	2.003416
H	-3.863401	-3.014303	-1.182259
H	-3.058353	-1.842215	-2.219331
H	-2.149446	-3.189095	-1.556297
H	-4.171555	-0.003330	-1.780467
H	1.188482	1.283407	1.570820
H	-6.023058	1.172773	-2.378585
H	-7.279748	1.168473	-1.141266
H	-6.295063	2.598031	-1.375789
H	-4.858600	1.061758	1.782663
H	-5.571291	2.524913	1.119845
H	-6.565401	1.104733	1.361820
H	1.953414	3.110888	0.254717
H	1.670613	2.200622	-1.221248
H	1.652090	-1.962495	0.543971
H	1.795629	-1.324747	2.170011
H	3.217937	-1.980531	1.339730
H	5.863716	0.502805	0.210936
H	5.208635	-0.919414	1.008491
H	5.181953	-0.458319	-2.040754
H	5.564162	-2.853858	-2.134293
H	5.526974	-2.955087	-0.296179

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	1.427596
O1	C10	1.339877
O2	C10	1.203666
O3	C18	1.204561
C4	C7	1.509615
C4	C5	1.496550
C4	C8	1.510617
C4	C6	1.517736
C5	H23	1.084033
C5	C6	1.519642
C5	C9	1.472922
C6	H24	1.084166
C6	C10	1.476701
C7	H27	1.086593
C7	H26	1.092167
C7	H25	1.091453
C8	H30	1.091246
C8	H29	1.088988
C8	H28	1.091302
C9	C11	1.335197
C9	H31	1.085773
C11	C14	1.498405
C11	C13	1.500055
C12	C16	1.509842
C12	H32	1.093306
C12	C15	1.523333
C13	H33	1.089313
C13	H35	1.092915
C13	H34	1.092919
C14	H36	1.087093
C14	H37	1.092637
C14	H38	1.092672
C15	C18	1.517750
C15	H40	1.091980
C15	H39	1.090037
C16	C17	1.339913
C16	C19	1.484753
C17	C18	1.474740
C17	C20	1.495446
C19	H43	1.087951
C19	H42	1.090868
C19	H41	1.092393
C20	H45	1.092018
C20	C21	1.499918
C20	H44	1.093633
C21	C22	1.325627
C21	H46	1.085449
C22	H47	1.081335
C22	H48	1.083578

Total SCF energy

	Value	Units
Total Energy	-965.40722610	Eh
Nuclear Repulsion	1774.77560100	Eh
Electronic Energy	-2740.18282709	Eh
One Electron Energy	-4835.49178760	Eh
Two Electron Energy	2095.30896051	Eh
Potential Energy	-1926.45088513	Eh
Kinetic Energy	961.04365903	Eh
Virial Ratio	2.00454045
Dispersion correction	-0.021955554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.27984	20.09505	-1.18479
y	-11.60240	10.69804	-0.90436
z	-1.43373	1.44787	0.01414
μ [Debye]			3.78872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4072261	Eh
Final Single Point Energy	-965.42918165
Nuclear Repulsion	1774.775601	Eh
Dispersion correction	-0.021955554	Eh

Report data

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