Allethrin_CONF135_water

Title:	Allethrin_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453391
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_CONF135_water
O	0.218471	0.298420	0.096853
O	-0.841666	-0.104514	2.031432
O	4.164985	2.568992	-0.644582
C	-2.644437	-1.911585	0.195579
C	-3.328966	-0.616249	0.455917
C	-1.900225	-0.606576	-0.055922
C	-2.271059	-2.796689	1.358372
C	-2.999677	-2.688269	-1.048749
C	-4.426127	-0.109664	-0.409397
C	-0.820746	-0.130675	0.821144
C	-4.606815	1.169663	-0.747055
C	1.360857	0.856271	0.751916
C	-5.752032	1.594065	-1.614608
C	-3.694955	2.275157	-0.312032
C	1.876033	2.062771	-0.018434
C	2.501679	-0.128113	0.743335
C	3.624459	0.417865	0.249729
C	3.348338	1.785177	-0.200164
C	2.318441	-1.503915	1.260883
C	4.964188	-0.215632	0.101697
C	5.128929	-1.021863	-1.154728
C	4.188010	-1.286626	-2.052790
H	-3.412855	-0.358625	1.509347
H	-1.770614	-0.352075	-1.101429
H	-1.349739	-3.345739	1.155299
H	-2.141430	-2.251099	2.290010
H	-3.060319	-3.532793	1.521436
H	-2.180334	-3.351112	-1.331928
H	-3.880483	-3.309083	-0.874137
H	-3.210505	-2.041602	-1.900227
H	-5.139892	-0.845707	-0.769386
H	1.108672	1.119746	1.780924
H	-5.392867	2.102355	-2.513106
H	-6.367355	0.750610	-1.926790
H	-6.394281	2.308351	-1.093588
H	-3.168799	2.699645	-1.171232
H	-4.268306	3.092907	0.130734
H	-2.948460	1.960643	0.414702
H	1.711850	3.008539	0.497831
H	1.404486	2.137979	-1.001053
H	1.640127	-2.067858	0.616095
H	1.866899	-1.488031	2.254301
H	3.257138	-2.051717	1.314464
H	5.739887	0.555311	0.123545
H	5.177925	-0.861232	0.958619
H	6.128224	-1.417056	-1.308478
H	4.410616	-1.884893	-2.926735
H	3.171274	-0.923615	-1.960858

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	C10	1.337420
O1	C12	1.430158
O2	C10	1.210751
O3	C18	1.216053
C4	C7	1.508280
C4	C5	1.488036
C4	C8	1.509233
C4	C6	1.523205
C5	H23	1.087714
C5	C6	1.517687
C5	C9	1.486324
C6	H24	1.083815
C6	C10	1.470035
C7	H26	1.087392
C7	H25	1.091570
C7	H27	1.091499
C8	H28	1.091272
C8	H30	1.089790
C8	H29	1.091659
C9	C11	1.335417
C9	H31	1.086652
C11	C14	1.497615
C11	C13	1.498095
C12	H32	1.091730
C12	C16	1.506838
C12	C15	1.521344
C13	H35	1.092772
C13	H33	1.093004
C13	H34	1.089723
C14	H37	1.092469
C14	H38	1.088263
C14	H36	1.093277
C15	C18	1.509227
C15	H40	1.092498
C15	H39	1.089937
C16	C17	1.342525
C16	C19	1.481305
C17	C18	1.465670
C17	C20	1.489331
C19	H43	1.088168
C19	H42	1.091339
C19	H41	1.092654
C20	H45	1.093983
C20	C21	1.501916
C20	H44	1.093864
C21	H46	1.085545
C21	C22	1.327382
C22	H47	1.082246
C22	H48	1.083504

Solvation input


CPCM Dielectric	-0.03494692Eh
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	-965.41730987	Eh
Nuclear Repulsion	1812.79375017	Eh
Electronic Energy	-2778.21106004	Eh
One Electron Energy	-4911.65550994	Eh
Two Electron Energy	2133.44444989	Eh
Potential Energy	-1926.42369202	Eh
Kinetic Energy	961.00638215	Eh
Virial Ratio	2.00458990
Dispersion correction	-0.023633209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.82165	16.50843	-1.31322
y	-9.62401	8.16079	-1.46322
z	-4.82084	4.74437	-0.07647
μ [Debye]			5.00122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41730987	Eh
Final Single Point Energy	-965.44094308
CPCM Dielectric	-0.03494692	Eh
Nuclear Repulsion	1812.79375017	Eh
Dispersion correction	-0.023633209	Eh

Report data

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