Allethrin_CONF80_water

Title:	Allethrin_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453464
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_CONF80_water
O	0.348205	0.617006	-0.300279
O	-0.626650	-0.110496	1.583022
O	4.651447	2.168109	-0.942041
C	-2.590026	-1.349602	-0.561123
C	-3.242775	-0.204018	0.152982
C	-1.869775	-0.012974	-0.460368
C	-2.124264	-2.533363	0.251169
C	-3.060959	-1.739241	-1.941091
C	-4.389202	0.531157	-0.416697
C	-0.687117	0.148041	0.402246
C	-5.504710	0.895930	0.224844
C	1.614602	0.803328	0.339886
C	-6.595123	1.630569	-0.496708
C	-5.798560	0.617374	1.667403
C	2.330645	2.008614	-0.250370
C	2.524448	-0.367237	0.058906
C	3.697340	0.029902	-0.459991
C	3.702602	1.488267	-0.600675
C	2.122367	-1.748685	0.412464
C	4.882323	-0.808146	-0.795039
C	5.788106	-1.093233	0.367777
C	5.576271	-0.761876	1.635594
H	-3.234960	-0.301118	1.233235
H	-1.828242	0.546096	-1.388720
H	-1.898076	-2.287087	1.286100
H	-2.906979	-3.294049	0.263533
H	-1.235492	-2.987800	-0.192218
H	-2.284283	-2.302920	-2.460920
H	-3.943805	-2.377959	-1.874967
H	-3.315344	-0.882599	-2.563177
H	-4.308897	0.793759	-1.467594
H	1.475680	0.914426	1.417329
H	-6.779920	2.606106	-0.039396
H	-6.359903	1.790490	-1.548762
H	-7.539135	1.082248	-0.441254
H	-6.647524	-0.065416	1.757930
H	-4.964726	0.179155	2.212336
H	-6.088089	1.535974	2.183592
H	2.389466	2.853460	0.435541
H	1.839934	2.358474	-1.161765
H	2.900436	-2.473652	0.182896
H	1.215836	-2.047218	-0.119633
H	1.897660	-1.815677	1.478952
H	4.562928	-1.761151	-1.227024
H	5.466829	-0.321014	-1.580561
H	6.692937	-1.635350	0.111070
H	6.292894	-1.024202	2.402974
H	4.694384	-0.222942	1.960956

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	1.336174
O1	C12	1.431184
O2	C10	1.210260
O3	C18	1.216151
C4	C6	1.521673
C4	C5	1.499463
C4	C8	1.509274
C4	C7	1.509319
C5	C6	1.515858
C5	H23	1.084636
C5	C9	1.476249
C6	C10	1.472654
C6	H24	1.084491
C7	H26	1.091530
C7	H25	1.087610
C7	H27	1.092255
C8	H30	1.088824
C8	H29	1.091673
C8	H28	1.091413
C9	C11	1.337532
C9	H31	1.086183
C11	C14	1.498305
C11	C13	1.499777
C12	C15	1.521129
C12	H32	1.092028
C12	C16	1.508970
C13	H34	1.089826
C13	H35	1.093110
C13	H33	1.093141
C14	H37	1.088240
C14	H38	1.092751
C14	H36	1.093223
C15	H39	1.089816
C15	H40	1.092630
C15	C18	1.508556
C16	C19	1.481577
C16	C17	1.342628
C17	C18	1.465144
C17	C20	1.489552
C19	H41	1.087966
C19	H43	1.091961
C19	H42	1.092725
C20	H45	1.093613
C20	H44	1.094003
C20	C21	1.501286
C21	C22	1.327415
C21	H46	1.085591
C22	H47	1.082236
C22	H48	1.083529

Solvation input


CPCM Dielectric	-0.03716948Eh
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	-965.41923836	Eh
Nuclear Repulsion	1782.61481029	Eh
Electronic Energy	-2748.03404865	Eh
One Electron Energy	-4851.31011669	Eh
Two Electron Energy	2103.27606804	Eh
Potential Energy	-1926.40804288	Eh
Kinetic Energy	960.98880452	Eh
Virial Ratio	2.00461029
Dispersion correction	-0.022832085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.55286	20.72352	-1.82934
y	-10.56949	9.06717	-1.50232
z	0.75674	-1.19436	-0.43762
μ [Debye]			6.11881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41923836	Eh
Final Single Point Energy	-965.44207045
CPCM Dielectric	-0.03716948	Eh
Nuclear Repulsion	1782.61481029	Eh
Dispersion correction	-0.022832085	Eh

Report data

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