Allethrin_CONF41_water

Title:	Allethrin_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453447
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_CONF41_water
O	0.233587	0.488367	-0.058204
O	-0.833791	-0.080125	1.828904
O	4.271112	2.574984	-0.706320
C	-2.523395	-1.833492	-0.162095
C	-3.276802	-0.608007	0.223476
C	-1.853078	-0.473616	-0.299829
C	-2.087693	-2.797774	0.913903
C	-2.844500	-2.521972	-1.467087
C	-4.411538	-0.067704	-0.561062
C	-0.798491	-0.022425	0.619692
C	-4.982740	1.121959	-0.350354
C	1.362627	1.005151	0.654226
C	-6.157024	1.573930	-1.163158
C	-4.515363	2.093407	0.689556
C	1.954429	2.187622	-0.098382
C	2.468618	-0.019651	0.705367
C	3.624815	0.474531	0.233929
C	3.414522	1.841068	-0.252070
C	2.227701	-1.373676	1.257193
C	4.946651	-0.218699	0.137796
C	5.033986	-1.030606	-1.120606
C	5.230268	-2.342901	-1.154426
H	-3.346964	-0.450019	1.295728
H	-1.743411	-0.122843	-1.319386
H	-2.830256	-3.592173	1.010937
H	-1.136668	-3.268244	0.656330
H	-1.982022	-2.334637	1.892105
H	-3.714425	-3.171846	-1.352491
H	-3.053732	-1.822769	-2.275990
H	-2.006696	-3.146003	-1.782475
H	-4.813300	-0.695509	-1.350651
H	1.066363	1.285415	1.667016
H	-6.469724	0.821725	-1.886950
H	-7.012784	1.802686	-0.522782
H	-5.926038	2.493254	-1.707529
H	-5.274003	2.228241	1.464012
H	-3.589213	1.795090	1.177072
H	-4.353324	3.078058	0.246152
H	1.831239	3.134799	0.427113
H	1.504496	2.302281	-1.087132
H	1.798644	-1.312448	2.258688
H	3.138972	-1.965390	1.309007
H	1.511451	-1.921909	0.640326
H	5.742710	0.531051	0.145425
H	5.106760	-0.859549	1.006479
H	4.913583	-0.482839	-2.050695
H	5.275197	-2.882642	-2.091594
H	5.349355	-2.926469	-0.248711

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	1.336277
O1	C12	1.431556
O2	C10	1.211102
O3	C18	1.216027
C4	C7	1.509122
C4	C5	1.489329
C4	C8	1.510006
C4	C6	1.522353
C5	H23	1.086097
C5	C6	1.522793
C5	C9	1.481571
C6	H24	1.083774
C6	C10	1.470118
C7	H27	1.087447
C7	H26	1.091849
C7	H25	1.091735
C8	H30	1.091238
C8	H29	1.089489
C8	H28	1.091896
C9	C11	1.336401
C9	H31	1.085819
C11	C14	1.497854
C11	C13	1.497956
C12	H32	1.091817
C12	C16	1.508659
C12	C15	1.521475
C13	H34	1.093040
C13	H35	1.093092
C13	H33	1.089710
C14	H38	1.091971
C14	H37	1.088310
C14	H36	1.092473
C15	C18	1.508506
C15	H40	1.092343
C15	H39	1.090167
C16	C17	1.342856
C16	C19	1.481869
C17	C18	1.465552
C17	C20	1.495680
C19	H42	1.087761
C19	H41	1.091252
C19	H43	1.092748
C20	H45	1.091299
C20	C21	1.500132
C20	H44	1.093569
C21	C22	1.327324
C21	H46	1.086099
C22	H47	1.082415
C22	H48	1.083999

Solvation input


CPCM Dielectric	-0.03391046Eh
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	-965.41751414	Eh
Nuclear Repulsion	1792.24587210	Eh
Electronic Energy	-2757.66338623	Eh
One Electron Energy	-4870.60401423	Eh
Two Electron Energy	2112.94062800	Eh
Potential Energy	-1926.42022075	Eh
Kinetic Energy	961.00270661	Eh
Virial Ratio	2.00459396
Dispersion correction	-0.022708481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.74462	17.20065	-1.54397
y	-10.72597	9.45229	-1.27368
z	-2.32619	2.30592	-0.02028
μ [Debye]			5.08774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41751414	Eh
Final Single Point Energy	-965.44022262
CPCM Dielectric	-0.03391046	Eh
Nuclear Repulsion	1792.2458721	Eh
Dispersion correction	-0.022708481	Eh

Report data

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