Allethrin_RS_CONF89_water

Title:	Allethrin_RS_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453861
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_CONF89_water
O	-0.173389	0.343181	0.367785
O	1.033430	-1.371085	-0.420723
O	-4.554319	0.526584	1.738096
C	3.153494	0.807196	-1.118087
C	3.484231	0.340675	0.253150
C	2.049194	0.774029	-0.072753
C	3.155750	-0.149318	-2.283804
C	3.604835	2.196031	-1.504279
C	3.829020	-1.064498	0.572576
C	0.960826	-0.211650	-0.082290
C	3.662961	-1.602501	1.783504
C	-1.349703	-0.460838	0.497359
C	3.044549	-0.827905	2.913187
C	4.044363	-3.019642	2.075889
C	-2.180942	0.027243	1.675181
C	-2.247642	-0.300619	-0.705113
C	-3.494162	0.050654	-0.350867
C	-3.558650	0.242190	1.099991
C	-1.745444	-0.546236	-2.077405
C	-4.668202	0.282214	-1.237467
C	-4.739698	1.665464	-1.817073
C	-3.833469	2.626083	-1.682519
H	3.977986	1.076223	0.884513
H	1.760531	1.741461	0.319986
H	2.458614	0.186730	-3.053433
H	4.151098	-0.169599	-2.731450
H	2.895416	-1.171014	-2.023054
H	2.961273	2.615681	-2.279496
H	3.594621	2.879237	-0.654378
H	4.623293	2.168783	-1.896463
H	4.254552	-1.672497	-0.219939
H	-1.071386	-1.510238	0.615580
H	1.975406	-0.670732	2.746435
H	3.492208	0.160493	3.030092
H	3.148345	-1.350592	3.863512
H	4.789443	-3.068850	2.874044
H	4.450889	-3.525973	1.200596
H	3.180554	-3.590218	2.427003
H	-1.803990	0.974503	2.067270
H	-2.207952	-0.680627	2.503859
H	-2.531673	-0.451034	-2.823506
H	-0.956403	0.163994	-2.334870
H	-1.310859	-1.544061	-2.157624
H	-5.591315	0.089129	-0.683408
H	-4.673325	-0.438837	-2.060124
H	-5.631390	1.862819	-2.403847
H	-3.977616	3.591928	-2.148887
H	-2.921705	2.495012	-1.112109

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	1.430717
O1	C10	1.340466
O2	C10	1.209999
O3	C18	1.216312
C4	C6	1.520954
C4	C5	1.485705
C4	C7	1.507919
C4	C8	1.510535
C5	C6	1.534060
C5	H23	1.087862
C5	C9	1.481696
C6	H24	1.083280
C6	C10	1.468400
C7	H26	1.091566
C7	H25	1.091447
C7	H27	1.086106
C8	H30	1.091699
C8	H28	1.091439
C8	H29	1.090507
C9	H31	1.085735
C9	C11	1.335429
C11	C14	1.496411
C11	C13	1.502869
C12	H32	1.092097
C12	C15	1.521988
C12	C16	1.509273
C13	H35	1.089538
C13	H33	1.093424
C13	H34	1.091328
C14	H36	1.092985
C14	H38	1.093162
C14	H37	1.089850
C15	H40	1.090191
C15	H39	1.092304
C15	C18	1.508352
C16	C17	1.342645
C16	C19	1.481795
C17	C20	1.489312
C17	C18	1.464866
C19	H43	1.091308
C19	H41	1.088065
C19	H42	1.092383
C20	H44	1.093801
C20	C21	1.501478
C20	H45	1.093940
C21	H46	1.085526
C21	C22	1.327458
C22	H47	1.082189
C22	H48	1.083449

Solvation input


CPCM Dielectric	-0.03719845Eh
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	-965.41430594	Eh
Nuclear Repulsion	1835.68592045	Eh
Electronic Energy	-2801.10022639	Eh
One Electron Energy	-4957.87284165	Eh
Two Electron Energy	2156.77261526	Eh
Potential Energy	-1926.41357952	Eh
Kinetic Energy	960.99927358	Eh
Virial Ratio	2.00459421
Dispersion correction	-0.024172383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.95256	-16.30445	1.64810
y	-0.02493	0.23525	0.21032
z	-5.33645	4.39929	-0.93715
μ [Debye]			4.84860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41430594	Eh
Final Single Point Energy	-965.43847832
CPCM Dielectric	-0.03719845	Eh
Nuclear Repulsion	1835.68592045	Eh
Dispersion correction	-0.024172383	Eh

Report data

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