Allethrin_CONF43_water

Title:	Allethrin_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453448
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_CONF43_water
O	0.298898	1.669945	-0.695749
O	0.282618	-0.559438	-0.527391
O	4.590115	-0.231806	-1.263950
C	-2.555073	-0.214579	-1.840329
C	-2.685292	-0.481613	-0.373429
C	-1.766369	0.631700	-0.853152
C	-1.859663	-1.240770	-2.701141
C	-3.662040	0.504761	-2.573847
C	-3.892748	-0.138191	0.400626
C	-0.312998	0.482851	-0.678131
C	-4.408097	-0.833375	1.420775
C	1.712704	1.742628	-0.496758
C	-5.658093	-0.370061	2.107456
C	-3.838570	-2.107129	1.967386
C	2.584488	1.098157	-1.570311
C	2.191942	1.154798	0.806975
C	3.322882	0.449250	0.642817
C	3.634638	0.349624	-0.784578
C	1.476681	1.438985	2.072274
C	4.176495	-0.185904	1.686750
C	3.833052	-1.609899	2.012384
C	2.794276	-2.298418	1.556022
H	-2.154071	-1.367842	-0.043557
H	-2.133332	1.644556	-0.730983
H	-1.148032	-1.854980	-2.154268
H	-2.602474	-1.913820	-3.133552
H	-1.330545	-0.764026	-3.528658
H	-4.098058	1.318940	-1.997184
H	-3.283626	0.930531	-3.504673
H	-4.463292	-0.190586	-2.830728
H	-4.406011	0.772275	0.106191
H	1.892194	2.819250	-0.463711
H	-5.469744	-0.162772	3.164024
H	-6.068582	0.532034	1.654335
H	-6.430383	-1.143156	2.079294
H	-2.852065	-2.351421	1.580122
H	-3.763539	-2.054174	3.055450
H	-4.498938	-2.949286	1.746640
H	3.055880	1.836144	-2.220577
H	2.039000	0.408725	-2.216155
H	2.058509	1.149826	2.945302
H	0.532606	0.890323	2.111952
H	1.228311	2.498452	2.152236
H	5.223612	-0.147421	1.371523
H	4.138075	0.396807	2.611818
H	4.519051	-2.091100	2.702729
H	2.631653	-3.323569	1.862956
H	2.071913	-1.879097	0.867584

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	1.335634
O1	C12	1.429590
O2	C10	1.209896
O3	C18	1.216879
C4	C6	1.520776
C4	C8	1.510256
C4	C7	1.509192
C4	C5	1.496683
C5	H23	1.084626
C5	C6	1.521190
C5	C9	1.474805
C6	C10	1.471420
C6	H24	1.084188
C7	H27	1.091804
C7	H25	1.087540
C7	H26	1.091670
C8	H29	1.091290
C8	H28	1.088825
C8	H30	1.091559
C9	H31	1.085854
C9	C11	1.337748
C11	C13	1.499560
C11	C14	1.498531
C12	H32	1.091982
C12	C15	1.525735
C12	C16	1.508288
C13	H34	1.089768
C13	H33	1.093060
C13	H35	1.093115
C14	H37	1.091933
C14	H36	1.087586
C14	H38	1.092723
C15	H40	1.090866
C15	H39	1.090725
C15	C18	1.510130
C16	C17	1.343045
C16	C19	1.480994
C17	C18	1.464436
C17	C20	1.490594
C19	H41	1.088262
C19	H43	1.091124
C19	H42	1.092649
C20	H45	1.093974
C20	C21	1.500584
C20	H44	1.094213
C21	C22	1.327170
C21	H46	1.085691
C22	H47	1.082400
C22	H48	1.082398

Solvation input


CPCM Dielectric	-0.03841410Eh
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	-965.41673313	Eh
Nuclear Repulsion	1837.04114563	Eh
Electronic Energy	-2802.45787876	Eh
One Electron Energy	-4961.02876313	Eh
Two Electron Energy	2158.57088437	Eh
Potential Energy	-1926.41352975	Eh
Kinetic Energy	960.99679662	Eh
Virial Ratio	2.00459932
Dispersion correction	-0.023649738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.52760	21.25629	-2.27130
y	-5.53683	7.43117	1.89434
z	6.61749	-5.51888	1.09861
μ [Debye]			8.01948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41673313	Eh
Final Single Point Energy	-965.44038287
CPCM Dielectric	-0.0384141	Eh
Nuclear Repulsion	1837.04114563	Eh
Dispersion correction	-0.023649738	Eh

Report data

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