Allethrin_RS_CONF111_water

Title:	Allethrin_RS_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453780
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_RS_CONF111_water
O	0.218742	0.772568	0.780393
O	0.907973	2.705704	1.649543
O	-3.676899	1.594477	-1.389097
C	2.927102	1.278133	-0.813647
C	2.935988	0.001094	-0.032958
C	2.515734	1.296903	0.649390
C	1.898961	1.516955	-1.892454
C	4.260030	1.914810	-1.123098
C	2.038131	-1.134957	-0.345595
C	1.152521	1.668152	1.071911
C	2.070766	-2.333029	0.246350
C	-1.144795	1.085976	1.088962
C	2.967000	-2.686219	1.393458
C	1.173284	-3.442910	-0.211365
C	-1.785930	2.021663	0.070834
C	-1.905039	-0.207980	0.971334
C	-2.893488	-0.129774	0.067877
C	-2.898483	1.203403	-0.541084
C	-1.520346	-1.380139	1.791931
C	-3.829862	-1.207304	-0.352498
C	-3.272518	-2.117670	-1.409649
C	-2.049054	-2.076251	-1.923933
H	3.925026	-0.301447	0.296494
H	3.255775	1.731109	1.312677
H	1.749590	2.588216	-2.039200
H	2.251492	1.103158	-2.839084
H	0.925030	1.076438	-1.690274
H	4.159582	2.994403	-1.249889
H	4.987937	1.737467	-0.330779
H	4.671042	1.508989	-2.049757
H	1.330669	-0.998437	-1.157556
H	-1.210003	1.473110	2.108801
H	2.376466	-3.067357	2.230543
H	3.556204	-1.848661	1.761979
H	3.657322	-3.487289	1.116343
H	1.756294	-4.306076	-0.544056
H	0.524842	-3.137922	-1.032838
H	0.538320	-3.797322	0.604923
H	-1.087144	2.338189	-0.706696
H	-2.190576	2.925274	0.528167
H	-0.579913	-1.805632	1.433318
H	-1.358173	-1.088620	2.831125
H	-2.271637	-2.167053	1.764017
H	-4.760538	-0.769222	-0.724275
H	-4.123042	-1.815003	0.508770
H	-3.964378	-2.876535	-1.761725
H	-1.743225	-2.787031	-2.680651
H	-1.306929	-1.348784	-1.615816

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	C12	1.432715
O1	C10	1.326272
O2	C10	1.212426
O3	C18	1.215729
C4	C8	1.509243
C4	C6	1.519886
C4	C7	1.509283
C4	C5	1.496791
C5	C9	1.481385
C5	H23	1.085480
C5	C6	1.523592
C6	C10	1.474686
C6	H24	1.084502
C7	H27	1.087876
C7	H26	1.091611
C7	H25	1.091534
C8	H29	1.090444
C8	H28	1.091644
C8	H30	1.091933
C9	C11	1.336728
C9	H31	1.085551
C11	C13	1.497944
C11	C14	1.498937
C12	C15	1.524188
C12	H32	1.092793
C12	C16	1.505367
C13	H34	1.088335
C13	H33	1.093027
C13	H35	1.093184
C14	H36	1.093453
C14	H38	1.093212
C14	H37	1.090098
C15	H40	1.090598
C15	C18	1.510552
C15	H39	1.092265
C16	C17	1.341411
C16	C19	1.481663
C17	C18	1.465681
C17	C20	1.488147
C19	H42	1.091425
C19	H41	1.092731
C19	H43	1.088325
C20	H45	1.094091
C20	C21	1.502320
C20	H44	1.093751
C21	C22	1.327806
C21	H46	1.085589
C22	H47	1.082295
C22	H48	1.083925

Solvation input


CPCM Dielectric	-0.03920808Eh
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	-965.41403820	Eh
Nuclear Repulsion	1910.26379986	Eh
Electronic Energy	-2875.67783806	Eh
One Electron Energy	-5106.44502951	Eh
Two Electron Energy	2230.76719145	Eh
Potential Energy	-1926.41542119	Eh
Kinetic Energy	961.00138298	Eh
Virial Ratio	2.00459173
Dispersion correction	-0.027618137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.60777	-12.28958	1.31819
y	-15.70875	13.56230	-2.14644
z	-3.43711	4.38618	0.94908
μ [Debye]			6.84192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4140382	Eh
Final Single Point Energy	-965.44165634
CPCM Dielectric	-0.03920808	Eh
Nuclear Repulsion	1910.26379986	Eh
Dispersion correction	-0.027618137	Eh

Report data

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