Allethrin_CONF30_water

Title:	Allethrin_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453440
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_CONF30_water
O	0.305121	1.683264	-0.561058
O	0.247325	-0.553356	-0.503148
O	4.576986	-0.203313	-1.333878
C	-2.593543	-0.031949	-1.788081
C	-2.724555	-0.428224	-0.350046
C	-1.780683	0.698103	-0.730715
C	-1.924941	-0.995810	-2.737275
C	-3.684551	0.777908	-2.446508
C	-3.911006	-0.118416	0.470858
C	-0.327914	0.507776	-0.588315
C	-4.508852	-0.939563	1.340957
C	1.724119	1.730468	-0.400087
C	-5.695023	-0.481973	2.135567
C	-4.078636	-2.346028	1.628469
C	2.556896	1.126310	-1.526281
C	2.235127	1.082442	0.862274
C	3.360086	0.384922	0.634835
C	3.633066	0.351969	-0.803700
C	1.555336	1.315071	2.157344
C	4.247128	-0.295351	1.620552
C	3.962102	-1.753660	1.830136
C	2.944527	-2.440290	1.325448
H	-2.217534	-1.355846	-0.107520
H	-2.123552	1.704158	-0.516975
H	-1.221483	-1.664417	-2.246012
H	-2.683013	-1.617879	-3.216716
H	-1.391775	-0.462778	-3.526901
H	-3.294266	1.297507	-3.323321
H	-4.492093	0.124894	-2.783077
H	-4.116147	1.529140	-1.786658
H	-4.319931	0.881731	0.361048
H	1.918090	2.802520	-0.324915
H	-6.570687	-1.100929	1.925231
H	-5.504132	-0.574096	3.207937
H	-5.956729	0.555245	1.927859
H	-3.316872	-2.723724	0.950163
H	-3.687157	-2.428316	2.645266
H	-4.932737	-3.024256	1.573637
H	3.002870	1.886390	-2.168411
H	1.988708	0.456584	-2.173085
H	2.158279	0.987719	3.001719
H	0.610106	0.768819	2.199088
H	1.314386	2.371045	2.288567
H	5.288862	-0.190774	1.301475
H	4.195698	0.209620	2.589490
H	4.673737	-2.264072	2.471640
H	2.822874	-3.492833	1.546465
H	2.197228	-1.991235	0.683523

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	1.335383
O1	C12	1.428879
O2	C10	1.210022
O3	C18	1.216722
C4	C6	1.520441
C4	C8	1.509865
C4	C5	1.497379
C4	C7	1.508982
C5	C6	1.518030
C5	C9	1.475646
C5	H23	1.084607
C6	C10	1.472087
C6	H24	1.084154
C7	H27	1.091741
C7	H25	1.087763
C7	H26	1.091562
C8	H28	1.091378
C8	H30	1.089049
C8	H29	1.091710
C9	H31	1.086081
C9	C11	1.337451
C11	C14	1.498630
C11	C13	1.499265
C12	H32	1.092049
C12	C15	1.525397
C12	C16	1.508185
C13	H34	1.093116
C13	H33	1.092765
C13	H35	1.089704
C14	H38	1.092011
C14	H37	1.092659
C14	H36	1.087675
C15	H40	1.090746
C15	H39	1.090388
C15	C18	1.509924
C16	C17	1.343055
C16	C19	1.481026
C17	C18	1.464577
C17	C20	1.490387
C19	H41	1.087965
C19	H43	1.091035
C19	H42	1.092517
C20	H45	1.093838
C20	C21	1.500610
C20	H44	1.094512
C21	C22	1.327264
C21	H46	1.085575
C22	H47	1.082356
C22	H48	1.082670

Solvation input


CPCM Dielectric	-0.03890451Eh
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	-965.41683908	Eh
Nuclear Repulsion	1832.06120522	Eh
Electronic Energy	-2797.47804431	Eh
One Electron Energy	-4951.06575052	Eh
Two Electron Energy	2153.58770622	Eh
Potential Energy	-1926.41481638	Eh
Kinetic Energy	960.99797729	Eh
Virial Ratio	2.00459820
Dispersion correction	-0.023551185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.67295	21.46219	-2.21076
y	-5.65017	7.52121	1.87104
z	6.07526	-4.84871	1.22655
μ [Debye]			7.99462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41683908	Eh
Final Single Point Energy	-965.44039027
CPCM Dielectric	-0.03890451	Eh
Nuclear Repulsion	1832.06120522	Eh
Dispersion correction	-0.023551185	Eh

Report data

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