Allethrin_RR_CONF211_water

Title:	Allethrin_RR_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453584
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_CONF211_water
O	0.150398	-0.750190	-0.130484
O	0.986633	-2.812385	-0.282855
O	-4.036266	-1.457901	1.595784
C	2.658292	-0.478509	1.761845
C	2.668439	0.425509	0.574213
C	2.430807	-1.057729	0.372545
C	3.961227	-0.866719	2.416741
C	1.512271	-0.379920	2.738591
C	3.905351	1.068304	0.062482
C	1.138541	-1.633771	-0.042434
C	4.033169	1.605316	-1.153863
C	-1.148651	-1.223526	-0.499222
C	5.294911	2.294867	-1.573563
C	2.949137	1.574805	-2.186422
C	-1.870687	-1.953717	0.626217
C	-1.992102	-0.010639	-0.795931
C	-3.142944	-0.020140	-0.093035
C	-3.146858	-1.174384	0.817863
C	-1.537724	0.988210	-1.792129
C	-4.257302	0.918113	-0.116488
C	-4.705200	1.560947	-1.197328
C	-5.839787	2.524422	-1.192825
H	1.774171	1.033095	0.472812
H	3.266593	-1.635280	-0.006958
H	4.770041	-1.001773	1.699262
H	4.273851	-0.105477	3.134133
H	3.846019	-1.805110	2.961910
H	1.779011	0.302016	3.548245
H	0.596802	-0.001186	2.288170
H	1.294014	-1.350726	3.187979
H	4.748226	1.133569	0.744322
H	-1.063591	-1.840408	-1.398542
H	5.723865	1.824090	-2.461724
H	5.099787	3.336480	-1.841475
H	6.049368	2.285735	-0.787262
H	2.628997	2.587660	-2.442125
H	3.315703	1.126774	-3.112823
H	2.068526	1.015834	-1.873431
H	-1.296577	-1.950682	1.555807
H	-2.093054	-2.993710	0.385869
H	-1.768339	0.644242	-2.803841
H	-0.458611	1.136212	-1.748849
H	-2.027130	1.950921	-1.653905
H	-4.766184	1.074107	0.830887
H	-4.240803	1.376722	-2.161074
H	-6.274088	2.642578	-0.200639
H	-5.513358	3.506852	-1.541309
H	-6.627929	2.203143	-1.877104

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	1.328493
O1	C12	1.430924
O2	C10	1.212439
O3	C18	1.215150
C4	C7	1.509051
C4	C5	1.492589
C4	C6	1.522301
C4	C8	1.509012
C5	C6	1.515630
C5	C9	1.484926
C5	H23	1.085890
C6	C10	1.474443
C6	H24	1.084493
C7	H26	1.091730
C7	H27	1.091357
C7	H25	1.089585
C8	H28	1.091662
C8	H30	1.091810
C8	H29	1.088302
C9	C11	1.335745
C9	H31	1.086096
C11	C13	1.497872
C11	C14	1.497409
C12	H32	1.093872
C12	C16	1.506831
C12	C15	1.523525
C13	H35	1.089751
C13	H34	1.093073
C13	H33	1.092915
C14	H38	1.088985
C14	H37	1.092392
C14	H36	1.092588
C15	H40	1.090321
C15	H39	1.092588
C15	C18	1.507548
C16	C17	1.348551
C16	C19	1.482083
C17	C18	1.470384
C17	C20	1.456936
C19	H41	1.093187
C19	H43	1.088778
C19	H42	1.090075
C20	H44	1.086653
C20	C21	1.334939
C21	C22	1.488486
C21	H45	1.085546
C22	H47	1.092321
C22	H46	1.089500
C22	H48	1.092074

Solvation input


CPCM Dielectric	-0.03728606Eh
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	-965.42249631	Eh
Nuclear Repulsion	1812.87815524	Eh
Electronic Energy	-2778.30065155	Eh
One Electron Energy	-4911.62278276	Eh
Two Electron Energy	2133.32213121	Eh
Potential Energy	-1926.43128658	Eh
Kinetic Energy	961.00879027	Eh
Virial Ratio	2.00459278
Dispersion correction	-0.023308098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.82118	-12.51991	1.30127
y	16.50961	-14.26579	2.24383
z	-4.64664	3.11013	-1.53651
μ [Debye]			7.66298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42249631	Eh
Final Single Point Energy	-965.44580441
CPCM Dielectric	-0.03728606	Eh
Nuclear Repulsion	1812.87815524	Eh
Dispersion correction	-0.023308098	Eh

Report data

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