Allethrin_RS_CONF120_octanol

Title:	Allethrin_RS_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453701
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_CONF120_octanol
O	0.184929	0.781748	0.749556
O	0.873382	2.681022	1.689659
O	-3.713506	1.671544	-1.369134
C	2.885737	1.250757	-0.824813
C	2.931232	0.004587	0.004081
C	2.483801	1.316715	0.639105
C	1.850379	1.422108	-1.909597
C	4.201636	1.907344	-1.166076
C	2.059872	-1.163215	-0.255430
C	1.118888	1.667767	1.076277
C	2.175457	-2.363284	0.322467
C	-1.174798	1.082788	1.085267
C	3.159592	-2.696041	1.401847
C	1.294357	-3.502940	-0.094218
C	-1.828835	2.056340	0.111553
C	-1.939980	-0.205028	0.930461
C	-2.930900	-0.097130	0.033466
C	-2.938849	1.257053	-0.533901
C	-1.558181	-1.401816	1.716912
C	-3.876168	-1.157173	-0.412494
C	-3.321010	-2.070694	-1.467989
C	-2.093255	-2.045367	-1.972122
H	3.929774	-0.260456	0.336641
H	3.220439	1.790198	1.278984
H	1.670292	2.482674	-2.096348
H	2.213008	0.983540	-2.841513
H	0.889106	0.962992	-1.691487
H	4.940252	1.776553	-0.374117
H	4.617895	1.479734	-2.080932
H	4.075579	2.979707	-1.329398
H	1.297803	-1.052979	-1.019734
H	-1.226284	1.434037	2.119169
H	2.651803	-3.164664	2.248778
H	3.699953	-1.831706	1.783821
H	3.897339	-3.421837	1.047988
H	0.723023	-3.893359	0.752284
H	1.888611	-4.339435	-0.473577
H	0.586743	-3.216633	-0.873156
H	-1.136939	2.419893	-0.651335
H	-2.241427	2.933175	0.612991
H	-2.293707	-2.200458	1.638761
H	-0.599481	-1.797650	1.373244
H	-1.432254	-1.147930	2.771563
H	-4.792744	-0.698766	-0.795642
H	-4.195402	-1.766076	0.439102
H	-4.021154	-2.817330	-1.830778
H	-1.791646	-2.756444	-2.730746
H	-1.345178	-1.326970	-1.658593

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	1.432545
O1	C10	1.328178
O2	C10	1.209627
O3	C18	1.212234
C4	C8	1.509688
C4	C6	1.519526
C4	C7	1.509332
C4	C5	1.497356
C5	C9	1.479992
C5	H23	1.085325
C5	C6	1.524838
C6	C10	1.475583
C6	H24	1.084558
C7	H27	1.087385
C7	H26	1.091929
C7	H25	1.091837
C8	H28	1.090807
C8	H30	1.092029
C8	H29	1.092284
C9	C11	1.336971
C9	H31	1.084925
C11	C13	1.498102
C11	C14	1.499593
C12	C15	1.524364
C12	H32	1.093151
C12	C16	1.505968
C13	H34	1.088563
C13	H33	1.093046
C13	H35	1.093740
C14	H37	1.093972
C14	H36	1.093350
C14	H38	1.090612
C15	H40	1.091106
C15	C18	1.512482
C15	H39	1.092195
C16	C17	1.340957
C16	C19	1.482085
C17	C18	1.468258
C17	C20	1.488658
C19	H43	1.092064
C19	H42	1.092656
C19	H41	1.088547
C20	H45	1.094481
C20	C21	1.502262
C20	H44	1.094098
C21	C22	1.327469
C21	H46	1.085948
C22	H47	1.082640
C22	H48	1.083519

Solvation input


CPCM Dielectric	-0.03132600Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42435735	Eh
Nuclear Repulsion	1903.35510385	Eh
Electronic Energy	-2868.77946121	Eh
One Electron Energy	-5092.63094933	Eh
Two Electron Energy	2223.85148813	Eh
Potential Energy	-1926.41672629	Eh
Kinetic Energy	960.99236894	Eh
Virial Ratio	2.00461189
Dispersion correction	-0.027204129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.01197	-12.76138	1.25058
y	-16.05730	14.02510	-2.03220
z	-3.55572	4.36852	0.81279
μ [Debye]			6.40736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42435735	Eh
Final Single Point Energy	-965.45156148
CPCM Dielectric	-0.031326	Eh
Nuclear Repulsion	1903.35510385	Eh
Dispersion correction	-0.027204129	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License