Allethrin_RR_CONF160_water

Title:	Allethrin_RR_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453572
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_RR_CONF160_water
O	-0.208118	0.482144	-0.327383
O	1.127083	0.201465	-2.096514
O	-3.482649	-2.696983	-0.916586
C	3.096510	1.831305	-0.192207
C	3.497701	0.402581	-0.313315
C	2.063681	0.735286	0.042845
C	3.493988	2.604276	1.041467
C	3.035195	2.683877	-1.435041
C	4.378992	-0.265855	0.678368
C	0.988013	0.451252	-0.919376
C	4.268892	-1.540224	1.062499
C	-1.354428	0.163250	-1.124167
C	5.226339	-2.142255	2.044588
C	3.204889	-2.466883	0.559479
C	-1.531323	-1.329182	-1.366300
C	-2.566464	0.591365	-0.343805
C	-3.445146	-0.419576	-0.185966
C	-2.909888	-1.628781	-0.830824
C	-2.695109	2.000876	0.094502
C	-4.759513	-0.426238	0.440186
C	-5.140422	0.337145	1.467569
C	-6.505161	0.321157	2.061437
H	3.618936	0.060292	-1.338586
H	1.778177	0.600948	1.080299
H	3.485872	1.989096	1.940514
H	4.497748	3.017631	0.928834
H	2.810942	3.438810	1.205174
H	2.839822	2.110692	-2.338271
H	2.265005	3.452175	-1.347596
H	3.990244	3.192819	-1.575124
H	5.189260	0.330065	1.089737
H	-1.313162	0.724659	-2.061677
H	5.758499	-2.988687	1.603186
H	5.966386	-1.421794	2.391927
H	4.697133	-2.532569	2.917433
H	2.560448	-2.018153	-0.194357
H	3.652726	-3.363459	0.124192
H	2.572108	-2.809942	1.382153
H	-0.794164	-1.924719	-0.821407
H	-1.458727	-1.605478	-2.418522
H	-2.160165	2.670586	-0.579133
H	-2.272149	2.142041	1.091875
H	-3.738748	2.312269	0.142389
H	-5.474084	-1.132324	0.026089
H	-4.428679	1.011722	1.931859
H	-7.155640	-0.403787	1.573101
H	-6.465619	0.085762	3.126863
H	-6.971876	1.305549	1.983017

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	1.334968
O1	C12	1.431986
O2	C10	1.211358
O3	C18	1.215099
C4	C6	1.524219
C4	C7	1.509114
C4	C8	1.508401
C4	C5	1.488917
C5	C6	1.514581
C5	H23	1.087677
C5	C9	1.485569
C6	H24	1.084375
C6	C10	1.470920
C7	H25	1.089403
C7	H26	1.091367
C7	H27	1.090779
C8	H30	1.091221
C8	H29	1.091385
C8	H28	1.087445
C9	H31	1.086683
C9	C11	1.335550
C11	C13	1.497880
C11	C14	1.497941
C12	C15	1.522259
C12	H32	1.093530
C12	C16	1.503755
C13	H34	1.089669
C13	H33	1.092921
C13	H35	1.092823
C14	H36	1.088546
C14	H37	1.092649
C14	H38	1.093112
C15	H39	1.093150
C15	H40	1.090312
C15	C18	1.508952
C16	C19	1.481683
C16	C17	1.348702
C17	C20	1.455909
C17	C18	1.471231
C19	H43	1.090156
C19	H42	1.092509
C19	H41	1.090165
C20	H44	1.086575
C20	C21	1.335425
C21	C22	1.488438
C21	H45	1.084987
C22	H48	1.092245
C22	H47	1.091836
C22	H46	1.089559

Solvation input


CPCM Dielectric	-0.03505344Eh
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	-965.42482589	Eh
Nuclear Repulsion	1783.72026472	Eh
Electronic Energy	-2749.14509061	Eh
One Electron Energy	-4853.79738055	Eh
Two Electron Energy	2104.65228993	Eh
Potential Energy	-1926.43758264	Eh
Kinetic Energy	961.01275675	Eh
Virial Ratio	2.00459106
Dispersion correction	-0.021942590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.52198	-11.91802	0.60396
y	7.78881	-5.50029	2.28852
z	11.73333	-10.20009	1.53324
μ [Debye]			7.16810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42482589	Eh
Final Single Point Energy	-965.44676848
CPCM Dielectric	-0.03505344	Eh
Nuclear Repulsion	1783.72026472	Eh
Dispersion correction	-0.021942590	Eh

Report data

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