Allethrin_RR_CONF30_water

Title:	Allethrin_RR_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453592
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_CONF30_water
O	-0.148384	-1.131314	1.312081
O	-0.036385	0.807031	0.202075
O	-4.491551	0.807828	1.350713
C	2.834312	0.887721	1.513182
C	2.940356	0.467726	0.079753
C	1.963635	-0.246605	0.998953
C	3.912136	0.489277	2.492509
C	2.234194	2.236903	1.821783
C	4.090326	-0.289678	-0.451504
C	0.515618	-0.099499	0.782825
C	4.739198	-0.058261	-1.597702
C	-1.567877	-1.206276	1.179563
C	5.884061	-0.930874	-2.017581
C	4.419207	1.044908	-2.559140
C	-2.373685	-0.178536	1.959953
C	-2.075288	-1.108924	-0.232145
C	-3.209952	-0.376492	-0.306925
C	-3.505206	0.175207	1.024652
C	-1.389136	-1.827706	-1.334688
C	-4.011112	-0.195797	-1.507559
C	-5.075791	0.598937	-1.660404
C	-5.843176	0.714819	-2.931436
H	2.467291	1.155479	-0.613109
H	2.266511	-1.231618	1.336105
H	3.530847	0.533535	3.514184
H	4.287038	-0.519512	2.326410
H	4.758359	1.175772	2.425726
H	3.031843	2.977811	1.900567
H	1.543491	2.586660	1.058169
H	1.705594	2.221753	2.776964
H	4.428118	-1.125612	0.154288
H	-1.790019	-2.211481	1.546714
H	6.804761	-0.350481	-2.116828
H	6.068351	-1.738526	-1.309750
H	5.695618	-1.376990	-2.997493
H	4.133468	0.634695	-3.531128
H	3.619408	1.703737	-2.228174
H	5.303572	1.661799	-2.736066
H	-1.800509	0.724735	2.179403
H	-2.752989	-0.558825	2.908191
H	-0.761999	-2.635266	-0.960135
H	-0.743466	-1.142990	-1.889547
H	-2.095048	-2.248951	-2.049327
H	-3.691954	-0.777663	-2.368056
H	-5.428665	1.208601	-0.838262
H	-5.437298	0.078698	-3.718031
H	-6.890360	0.442503	-2.779545
H	-5.846927	1.745652	-3.293173

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	1.427635
O1	C10	1.336283
O2	C10	1.209865
O3	C18	1.216307
C4	C7	1.509816
C4	C8	1.508532
C4	C5	1.497451
C4	C6	1.519607
C5	C9	1.475915
C5	C6	1.519599
C5	H23	1.084828
C6	H24	1.084277
C6	C10	1.471429
C7	H27	1.091709
C7	H25	1.091403
C7	H26	1.088942
C8	H29	1.087431
C8	H28	1.091511
C8	H30	1.091796
C9	H31	1.086220
C9	C11	1.337295
C11	C13	1.499488
C11	C14	1.497912
C12	C15	1.521376
C12	H32	1.092970
C12	C16	1.503284
C13	H33	1.092884
C13	H34	1.089628
C13	H35	1.093050
C14	H36	1.093015
C14	H38	1.092684
C14	H37	1.087783
C15	H39	1.092057
C15	C18	1.510054
C15	H40	1.089792
C16	C17	1.352594
C16	C19	1.484269
C17	C20	1.454658
C17	C18	1.471273
C19	H42	1.092517
C19	H41	1.088919
C19	H43	1.089251
C20	H44	1.086685
C20	C21	1.337350
C21	H45	1.082648
C21	C22	1.489238
C22	H46	1.090009
C22	H48	1.092467
C22	H47	1.092621

Solvation input


CPCM Dielectric	-0.03617189Eh
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	-965.42285153	Eh
Nuclear Repulsion	1792.36071259	Eh
Electronic Energy	-2757.78356412	Eh
One Electron Energy	-4871.68590332	Eh
Two Electron Energy	2113.90233920	Eh
Potential Energy	-1926.42251263	Eh
Kinetic Energy	960.99966110	Eh
Virial Ratio	2.00460270
Dispersion correction	-0.021642680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.82151	-18.55058	2.27093
y	1.80123	-3.54697	-1.74574
z	-10.67892	10.17495	-0.50396
μ [Debye]			7.39254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42285153	Eh
Final Single Point Energy	-965.44449421
CPCM Dielectric	-0.03617189	Eh
Nuclear Repulsion	1792.36071259	Eh
Dispersion correction	-0.021642680	Eh

Report data

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