Allethrin_RS_CONF200_octanol

Title:	Allethrin_RS_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453727
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_CONF200_octanol
O	0.109169	0.876570	0.657308
O	1.040705	2.336530	-0.747826
O	-2.435711	-1.706986	-1.879279
C	3.775489	1.412736	0.398805
C	3.199182	0.030569	0.292035
C	2.378590	1.173945	0.891433
C	4.074778	2.220245	-0.841915
C	4.801479	1.626568	1.488656
C	2.804502	-0.565170	-1.009701
C	1.146608	1.556368	0.165503
C	1.983389	-1.610413	-1.153784
C	-1.167224	1.042501	0.027448
C	1.316332	-2.307903	-0.008894
C	1.666180	-2.169068	-2.507127
C	-1.257447	0.339581	-1.321776
C	-2.149559	0.315937	0.911460
C	-2.694656	-0.742912	0.294148
C	-2.170023	-0.838104	-1.075693
C	-2.408537	0.801171	2.286941
C	-3.707830	-1.700236	0.838778
C	-5.096288	-1.147315	0.707589
C	-5.902447	-0.888299	1.729401
H	3.546770	-0.680649	1.035561
H	2.240218	1.120345	1.967120
H	4.040134	3.288848	-0.622851
H	5.085988	1.991315	-1.185125
H	3.399579	2.036017	-1.672783
H	4.836663	2.674497	1.793747
H	4.584753	1.030931	2.377018
H	5.798649	1.349110	1.140801
H	3.234919	-0.129911	-1.906466
H	-1.408423	2.107038	-0.035152
H	1.494051	-1.832355	0.953760
H	1.659224	-3.343960	0.061651
H	0.235579	-2.356315	-0.164359
H	0.588608	-2.156085	-2.693759
H	1.977459	-3.214631	-2.583486
H	2.155530	-1.614440	-3.307885
H	-0.293138	0.013060	-1.714376
H	-1.705997	0.987164	-2.078348
H	-1.478405	0.904773	2.849216
H	-2.863003	1.794937	2.252689
H	-3.073958	0.145436	2.844375
H	-3.494008	-1.928485	1.884815
H	-3.635931	-2.642441	0.288289
H	-5.431770	-0.938296	-0.304268
H	-6.893185	-0.479219	1.576313
H	-5.607684	-1.077489	2.755561

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	1.432981
O1	C10	1.334270
O2	C10	1.205835
O3	C18	1.212970
C4	C8	1.512004
C4	C6	1.500343
C4	C7	1.510308
C4	C5	1.501305
C5	C9	1.484990
C5	H23	1.086038
C5	C6	1.529692
C6	H24	1.085874
C6	C10	1.480203
C7	H25	1.091376
C7	H26	1.092130
C7	H27	1.086359
C8	H29	1.091302
C8	H28	1.092004
C8	H30	1.091940
C9	C11	1.336981
C9	H31	1.085770
C11	C14	1.498084
C11	C13	1.497408
C12	C15	1.524022
C12	H32	1.093314
C12	C16	1.508096
C13	H34	1.093602
C13	H33	1.088316
C13	H35	1.092950
C14	H37	1.093585
C14	H38	1.090087
C14	H36	1.093692
C15	H39	1.091166
C15	H40	1.092228
C15	C18	1.510064
C16	C19	1.481374
C16	C17	1.341405
C17	C20	1.496534
C17	C18	1.469954
C19	H41	1.091802
C19	H42	1.093290
C19	H43	1.087891
C20	C21	1.500249
C20	H44	1.091792
C20	H45	1.093599
C21	C22	1.327057
C21	H46	1.086320
C22	H47	1.082748
C22	H48	1.084289

Solvation input


CPCM Dielectric	-0.02829093Eh
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	-965.42330884	Eh
Nuclear Repulsion	1880.98063297	Eh
Electronic Energy	-2846.40394181	Eh
One Electron Energy	-5048.39904655	Eh
Two Electron Energy	2201.99510475	Eh
Potential Energy	-1926.41648554	Eh
Kinetic Energy	960.99317670	Eh
Virial Ratio	2.00460995
Dispersion correction	-0.026576063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.77246	-8.46349	0.30896
y	-3.04576	3.43854	0.39278
z	5.18867	-3.07519	2.11348
μ [Debye]			5.52016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42330884	Eh
Final Single Point Energy	-965.4498849
CPCM Dielectric	-0.02829093	Eh
Nuclear Repulsion	1880.98063297	Eh
Dispersion correction	-0.026576063	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License