Allethrin_RS_CONF5_water

Title:	Allethrin_RS_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453849
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_CONF5_water
O	0.332932	1.172806	0.336535
O	0.925974	1.662295	2.435599
O	-3.830716	1.265747	-1.649865
C	3.253950	1.460728	-0.435637
C	3.036118	0.024616	-0.105501
C	2.620892	1.107785	0.900126
C	2.483352	2.145594	-1.537799
C	4.669470	1.981113	-0.322135
C	2.053886	-0.834828	-0.808845
C	1.226989	1.344882	1.303709
C	1.677891	-2.045440	-0.387756
C	-1.060494	1.357684	0.601501
C	2.173985	-2.664863	0.883599
C	0.711996	-2.880847	-1.168778
C	-1.746871	1.958265	-0.616701
C	-1.743843	0.030058	0.818382
C	-2.822231	-0.105340	0.028945
C	-2.934393	1.058802	-0.854511
C	-1.250418	-0.926662	1.836218
C	-3.783859	-1.250434	-0.020902
C	-3.244871	-2.375867	-0.852810
C	-3.038566	-3.608045	-0.403957
H	3.922826	-0.501884	0.235381
H	3.284305	1.210127	1.750759
H	2.361040	3.206923	-1.315884
H	3.049536	2.071934	-2.468021
H	1.497533	1.732639	-1.728459
H	4.676537	3.053686	-0.119765
H	5.222955	1.487247	0.477166
H	5.212570	1.815690	-1.254469
H	1.640941	-0.464028	-1.741520
H	-1.192534	1.989086	1.482353
H	2.628531	-1.945534	1.562536
H	2.916547	-3.440034	0.674985
H	1.358979	-3.157706	1.417525
H	0.407703	-2.401709	-2.099149
H	-0.188456	-3.079738	-0.581602
H	1.142206	-3.855367	-1.413263
H	-1.097314	1.928377	-1.494978
H	-2.056079	2.993439	-0.472833
H	-1.901395	-1.792270	1.937223
H	-0.251817	-1.287296	1.578042
H	-1.165140	-0.441761	2.810646
H	-4.727495	-0.900280	-0.448822
H	-4.005935	-1.606253	0.986810
H	-3.008402	-2.134917	-1.885190
H	-2.644650	-4.384474	-1.047012
H	-3.260160	-3.887756	0.619770

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	1.430393
O1	C10	1.328297
O2	C10	1.213481
O3	C18	1.216063
C4	C8	1.512409
C4	C7	1.509180
C4	C5	1.489583
C4	C6	1.519735
C5	H23	1.086119
C5	C9	1.482605
C5	C6	1.535237
C6	H24	1.083590
C6	C10	1.470394
C7	H26	1.091468
C7	H25	1.091158
C7	H27	1.085690
C8	H28	1.091520
C8	H29	1.090473
C8	H30	1.091590
C9	C11	1.335766
C9	H31	1.085310
C11	C14	1.496948
C11	C13	1.498712
C12	H32	1.091789
C12	C16	1.508839
C12	C15	1.521784
C13	H35	1.091882
C13	H33	1.088578
C13	H34	1.093530
C14	H38	1.092951
C14	H36	1.089843
C14	H37	1.093228
C15	H40	1.089905
C15	H39	1.092789
C15	C18	1.508574
C16	C17	1.343303
C16	C19	1.481476
C17	C18	1.465709
C17	C20	1.496146
C19	H41	1.087773
C19	H42	1.092664
C19	H43	1.091747
C20	H44	1.093697
C20	H45	1.091517
C20	C21	1.499726
C21	H46	1.086178
C21	C22	1.327514
C22	H47	1.082373
C22	H48	1.084140

Solvation input


CPCM Dielectric	-0.03565040Eh
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	-965.41246977	Eh
Nuclear Repulsion	1908.60754972	Eh
Electronic Energy	-2874.02001949	Eh
One Electron Energy	-5103.05561047	Eh
Two Electron Energy	2229.03559098	Eh
Potential Energy	-1926.41997190	Eh
Kinetic Energy	961.00750213	Eh
Virial Ratio	2.00458370
Dispersion correction	-0.027710347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.91342	-11.22731	1.68611
y	-12.95832	11.94967	-1.00866
z	-2.49925	2.78956	0.29031
μ [Debye]			5.04830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41246977	Eh
Final Single Point Energy	-965.44018012
CPCM Dielectric	-0.0356504	Eh
Nuclear Repulsion	1908.60754972	Eh
Dispersion correction	-0.027710347	Eh

Report data

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