Allethrin_RR_CONF151_water

Title:	Allethrin_RR_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453570
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_RR_CONF151_water
O	0.128675	-0.939524	0.142372
O	0.759924	-2.808062	1.183065
O	-4.262826	-0.547688	1.543488
C	2.567820	0.215443	1.711039
C	2.736803	0.219597	0.219922
C	2.341261	-1.064335	0.923128
C	3.782432	0.223911	2.607276
C	1.401041	0.971018	2.299521
C	4.049990	0.318052	-0.443510
C	1.017618	-1.696976	0.772586
C	4.307025	1.052295	-1.531149
C	-1.196940	-1.443485	-0.039261
C	5.686212	1.115437	-2.113302
C	3.272253	1.889775	-2.232865
C	-2.042869	-1.438175	1.223012
C	-1.888972	-0.497753	-0.980921
C	-3.073898	-0.066547	-0.494812
C	-3.276020	-0.653338	0.843758
C	-1.248760	-0.178164	-2.279163
C	-4.002452	0.815201	-1.185602
C	-5.137154	1.334074	-0.704755
C	-6.024514	2.236327	-1.489156
H	1.927777	0.716485	-0.302870
H	3.125271	-1.803225	1.050039
H	4.159876	1.241084	2.729717
H	3.524601	-0.153654	3.598358
H	4.596931	-0.390022	2.225535
H	0.567559	1.084676	1.609562
H	1.031106	0.480937	3.202452
H	1.723650	1.974974	2.581845
H	4.864176	-0.250515	-0.004013
H	-1.144665	-2.439227	-0.490068
H	6.049435	2.146217	-2.144504
H	6.402762	0.522539	-1.545148
H	5.692400	0.757826	-3.146171
H	3.577821	2.110205	-3.255931
H	2.295160	1.407904	-2.282855
H	3.131158	2.850225	-1.731010
H	-1.538994	-0.923953	2.045937
H	-2.308918	-2.435081	1.573083
H	-0.354067	0.430499	-2.127062
H	-1.903844	0.364158	-2.956187
H	-0.921485	-1.092848	-2.777033
H	-3.724622	1.078491	-2.201952
H	-5.461137	1.112436	0.303845
H	-5.634371	2.432482	-2.487733
H	-7.023741	1.806573	-1.591515
H	-6.155922	3.193283	-0.978897

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	1.327073
O1	C12	1.429763
O2	C10	1.212193
O3	C18	1.214319
C4	C7	1.509501
C4	C5	1.500667
C4	C6	1.519857
C4	C8	1.509496
C5	H23	1.083851
C5	C9	1.474549
C5	C6	1.516388
C6	C10	1.474764
C6	H24	1.084775
C7	H26	1.091456
C7	H27	1.089059
C7	H25	1.091832
C8	H30	1.091655
C8	H29	1.091932
C8	H28	1.087959
C9	H31	1.085967
C9	C11	1.337213
C11	C13	1.498348
C11	C14	1.504836
C12	H32	1.094286
C12	C16	1.503343
C12	C15	1.519525
C13	H33	1.093349
C13	H35	1.093043
C13	H34	1.089849
C14	H36	1.090241
C14	H37	1.090600
C14	H38	1.092809
C15	C18	1.510121
C15	H39	1.093398
C15	H40	1.089566
C16	C17	1.351403
C16	C19	1.482377
C17	C20	1.454951
C17	C18	1.475448
C19	H43	1.091618
C19	H41	1.092740
C19	H42	1.087019
C20	C21	1.337158
C20	H44	1.086038
C21	C22	1.488876
C21	H45	1.082295
C22	H48	1.092427
C22	H46	1.089883
C22	H47	1.092529

Solvation input


CPCM Dielectric	-0.03642248Eh
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	-965.42346455	Eh
Nuclear Repulsion	1801.78385082	Eh
Electronic Energy	-2767.20731537	Eh
One Electron Energy	-4889.50196239	Eh
Two Electron Energy	2122.29464701	Eh
Potential Energy	-1926.42530036	Eh
Kinetic Energy	961.00183581	Eh
Virial Ratio	2.00460106
Dispersion correction	-0.022400477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.27192	-13.69752	1.57441
y	16.13399	-14.62010	1.51388
z	-8.65591	6.75905	-1.89685
μ [Debye]			7.35307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42346455	Eh
Final Single Point Energy	-965.44586502
CPCM Dielectric	-0.03642248	Eh
Nuclear Repulsion	1801.78385082	Eh
Dispersion correction	-0.022400477	Eh

Report data

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