Allethrin_CONF156_water

Title:	Allethrin_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453399
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_CONF156_water
O	0.436315	0.187858	0.098382
O	-0.835619	0.198049	1.945816
O	4.340139	2.559236	-0.557676
C	-2.673699	-1.685975	0.245551
C	-3.204435	-0.288766	0.172769
C	-1.736804	-0.553221	-0.139896
C	-2.568427	-2.350283	1.596783
C	-2.996070	-2.666948	-0.857037
C	-4.090978	0.185167	-0.906356
C	-0.701142	-0.029794	0.764848
C	-5.111232	1.033671	-0.745059
C	1.571990	0.738686	0.772545
C	-5.961207	1.448016	-1.906872
C	-5.492700	1.618682	0.589077
C	2.067976	1.998950	0.079535
C	2.720990	-0.230256	0.690194
C	3.834239	0.356877	0.222667
C	3.538188	1.744417	-0.142494
C	2.548386	-1.633987	1.127594
C	5.180705	-0.249298	0.031491
C	5.340139	-1.011585	-1.251728
C	4.391094	-1.264984	-2.144517
H	-3.371499	0.170162	1.141959
H	-1.468565	-0.528725	-1.190063
H	-2.482281	-1.646702	2.420833
H	-3.463756	-2.948665	1.774098
H	-1.711390	-3.025611	1.634661
H	-2.276170	-3.487210	-0.855309
H	-3.987442	-3.097912	-0.703150
H	-2.978065	-2.217765	-1.848901
H	-3.886956	-0.186933	-1.905641
H	1.330024	0.926463	1.820233
H	-5.645118	0.978644	-2.838358
H	-7.010016	1.190040	-1.737458
H	-5.931622	2.531902	-2.046041
H	-5.927584	0.866496	1.250949
H	-4.638308	2.049044	1.113867
H	-6.234390	2.409006	0.474035
H	1.907750	2.906172	0.662406
H	1.579917	2.140857	-0.887645
H	3.494705	-2.167628	1.187216
H	1.902665	-2.174612	0.431927
H	2.059995	-1.675601	2.103366
H	5.944734	0.532767	0.068894
H	5.418216	-0.919949	0.863261
H	6.342387	-1.388254	-1.430775
H	4.609109	-1.835660	-3.037773
H	3.371157	-0.917791	-2.028887

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	1.430966
O1	C10	1.336173
O2	C10	1.210240
O3	C18	1.216319
C4	C5	1.496386
C4	C7	1.509376
C4	C8	1.510606
C4	C6	1.519695
C5	C6	1.523692
C5	H23	1.085290
C5	C9	1.474816
C6	H24	1.084160
C6	C10	1.471439
C7	H25	1.086971
C7	H27	1.091794
C7	H26	1.091382
C8	H28	1.091370
C8	H30	1.088983
C8	H29	1.091893
C9	H31	1.085658
C9	C11	1.336748
C11	C14	1.505880
C11	C13	1.497982
C12	C16	1.505268
C12	H32	1.091539
C12	C15	1.521358
C13	H35	1.093184
C13	H34	1.093276
C13	H33	1.089903
C14	H37	1.091147
C14	H38	1.089932
C14	H36	1.092237
C15	C18	1.508512
C15	H40	1.092601
C15	H39	1.090166
C16	C17	1.342621
C16	C19	1.480396
C17	C18	1.465011
C17	C20	1.488948
C19	H41	1.088047
C19	H43	1.091965
C19	H42	1.092329
C20	H45	1.094544
C20	C21	1.501050
C20	H44	1.093968
C21	H46	1.085559
C21	C22	1.327392
C22	H47	1.082177
C22	H48	1.083598

Solvation input


CPCM Dielectric	-0.03624181Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41712917	Eh
Nuclear Repulsion	1783.16249162	Eh
Electronic Energy	-2748.57962079	Eh
One Electron Energy	-4852.45560413	Eh
Two Electron Energy	2103.87598335	Eh
Potential Energy	-1926.41337948	Eh
Kinetic Energy	960.99625031	Eh
Virial Ratio	2.00460031
Dispersion correction	-0.022253295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.54155	20.20228	-1.33927
y	-10.87425	9.01726	-1.85699
z	-3.20383	3.26317	0.05934
μ [Debye]			5.82153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41712917	Eh
Final Single Point Energy	-965.43938247
CPCM Dielectric	-0.03624181	Eh
Nuclear Repulsion	1783.16249162	Eh
Dispersion correction	-0.022253295	Eh

Report data

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