Allethrin_CONF65_water

Title:	Allethrin_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453457
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_CONF65_water
O	0.424504	0.592999	-0.073293
O	-0.770064	0.395471	1.814595
O	4.669964	2.105107	-0.867243
C	-2.426380	-1.536764	-0.061511
C	-3.173111	-0.256439	0.159870
C	-1.727508	-0.206741	-0.295846
C	-2.087361	-2.379912	1.142623
C	-2.687356	-2.361779	-1.298047
C	-4.228066	0.223369	-0.752982
C	-0.679059	0.284229	0.612913
C	-5.389562	0.787897	-0.404201
C	1.589580	1.061356	0.614479
C	-6.373799	1.219622	-1.449625
C	-5.838163	1.035074	1.004278
C	2.323852	2.075071	-0.250369
C	2.569670	-0.070380	0.813891
C	3.778407	0.227918	0.310759
C	3.730427	1.539738	-0.342165
C	2.162789	-1.307553	1.522480
C	5.024719	-0.586684	0.324658
C	5.265173	-1.363619	-0.937377
C	4.422901	-1.496785	-1.954917
H	-3.311009	-0.013141	1.207751
H	-1.561607	0.032344	-1.340418
H	-1.149731	-2.919791	0.993743
H	-2.005465	-1.805224	2.062366
H	-2.871298	-3.124213	1.294935
H	-1.848327	-3.033839	-1.486766
H	-3.579374	-2.977252	-1.166243
H	-2.827721	-1.756606	-2.192425
H	-4.029976	0.100658	-1.813920
H	1.307961	1.486941	1.579853
H	-6.030086	0.994931	-2.459086
H	-7.339749	0.728957	-1.303937
H	-6.562958	2.294489	-1.388199
H	-6.184804	2.066025	1.121100
H	-6.691054	0.394593	1.252007
H	-5.066113	0.857933	1.752302
H	2.314814	3.081364	0.169146
H	1.893959	2.135818	-1.252559
H	2.990850	-2.002606	1.644321
H	1.372019	-1.827269	0.975387
H	1.760294	-1.072171	2.509506
H	5.884976	0.067773	0.496242
H	5.022221	-1.281648	1.168866
H	6.230109	-1.858348	-0.986367
H	4.690389	-2.088394	-2.820852
H	3.443507	-1.032988	-1.969835

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	1.431709
O1	C10	1.335690
O2	C10	1.210246
O3	C18	1.215763
C4	C5	1.498616
C4	C6	1.520624
C4	C8	1.509231
C4	C7	1.508566
C5	H23	1.084557
C5	C6	1.516547
C5	C9	1.475278
C6	H24	1.084350
C6	C10	1.471781
C7	H26	1.087612
C7	H25	1.092147
C7	H27	1.091669
C8	H30	1.088967
C8	H29	1.091730
C8	H28	1.091444
C9	C11	1.337689
C9	H31	1.086226
C11	C14	1.498717
C11	C13	1.499340
C12	C16	1.510354
C12	H32	1.091961
C12	C15	1.521425
C13	H33	1.089787
C13	H35	1.093112
C13	H34	1.093177
C14	H38	1.089486
C14	H36	1.093923
C14	H37	1.094993
C15	H39	1.090275
C15	C18	1.507800
C15	H40	1.092192
C16	C17	1.342821
C16	C19	1.482649
C17	C18	1.466112
C17	C20	1.488981
C19	H41	1.087947
C19	H43	1.091617
C19	H42	1.093038
C20	H45	1.093466
C20	C21	1.501392
C20	H44	1.094439
C21	H46	1.085476
C21	C22	1.327608
C22	H47	1.082310
C22	H48	1.083763

Solvation input


CPCM Dielectric	-0.03726716Eh
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	-965.41932346	Eh
Nuclear Repulsion	1790.41403512	Eh
Electronic Energy	-2755.83335858	Eh
One Electron Energy	-4866.99636152	Eh
Two Electron Energy	2111.16300294	Eh
Potential Energy	-1926.40378620	Eh
Kinetic Energy	960.98446274	Eh
Virial Ratio	2.00461491
Dispersion correction	-0.022764212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.58236	20.99777	-1.58458
y	-11.68623	10.24499	-1.44124
z	-1.58577	1.88197	0.29620
μ [Debye]			5.49628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41932346	Eh
Final Single Point Energy	-965.44208767
CPCM Dielectric	-0.03726716	Eh
Nuclear Repulsion	1790.41403512	Eh
Dispersion correction	-0.022764212	Eh

Report data

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