Allethrin_CONF170_water

Title:	Allethrin_CONF170_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453404
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_CONF170_water
O	0.181974	0.345233	-0.292313
O	-0.779371	-0.405351	1.588635
O	4.413939	2.169796	-0.788432
C	-2.795139	-1.670244	-0.460887
C	-3.398442	-0.454910	0.159302
C	-2.009568	-0.366866	-0.462639
C	-2.386015	-2.815037	0.434163
C	-3.261388	-2.135284	-1.819533
C	-4.526115	0.290692	-0.439504
C	-0.839476	-0.162448	0.403766
C	-5.173260	1.311334	0.132760
C	1.423345	0.611100	0.364893
C	-6.330424	1.971985	-0.553154
C	-4.829447	1.888323	1.471955
C	2.075409	1.855778	-0.218493
C	2.411863	-0.501609	0.114968
C	3.582409	-0.025424	-0.340545
C	3.495887	1.430191	-0.490502
C	2.068128	-1.908004	0.431539
C	4.858901	-0.762453	-0.590462
C	5.714546	-0.734563	0.642295
C	6.850814	-0.058986	0.757755
H	-3.377949	-0.462915	1.244156
H	-1.946683	0.117793	-1.429968
H	-3.192139	-3.549930	0.468862
H	-1.500266	-3.320865	0.045043
H	-2.181549	-2.512910	1.458370
H	-4.177639	-2.721853	-1.729660
H	-3.454408	-1.314943	-2.509495
H	-2.504624	-2.774395	-2.277330
H	-4.856907	-0.026145	-1.423770
H	1.260371	0.720782	1.439287
H	-6.572908	1.497048	-1.503603
H	-7.224443	1.945978	0.075325
H	-6.120789	3.027464	-0.745054
H	-5.635766	1.710964	2.188792
H	-3.910009	1.492394	1.898841
H	-4.718504	2.972935	1.399710
H	2.034906	2.719288	0.444849
H	1.606291	2.142574	-1.162935
H	1.819341	-2.009986	1.489893
H	2.884306	-2.591475	0.207525
H	1.191199	-2.236851	-0.130926
H	4.645776	-1.796085	-0.870982
H	5.391918	-0.306959	-1.427440
H	5.334908	-1.296105	1.491124
H	7.417193	-0.061895	1.679990
H	7.255624	0.521467	-0.063030

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	1.336273
O1	C12	1.429548
O2	C10	1.211003
O3	C18	1.215976
C4	C6	1.521814
C4	C8	1.509824
C4	C7	1.509652
C4	C5	1.491860
C5	H23	1.085077
C5	C6	1.524314
C5	C9	1.478559
C6	C10	1.470224
C6	H24	1.083778
C7	H26	1.091709
C7	H25	1.091379
C7	H27	1.087238
C8	H29	1.089157
C8	H28	1.091630
C8	H30	1.091207
C9	H31	1.085628
C9	C11	1.337158
C11	C14	1.498188
C11	C13	1.498655
C12	C15	1.521430
C12	H32	1.092206
C12	C16	1.509222
C13	H34	1.093130
C13	H35	1.093073
C13	H33	1.089824
C14	H38	1.092662
C14	H37	1.088282
C14	H36	1.093372
C15	H39	1.089639
C15	C18	1.507604
C15	H40	1.092838
C16	C19	1.481998
C16	C17	1.343288
C17	C18	1.465875
C17	C20	1.495026
C19	H42	1.087870
C19	H41	1.091975
C19	H43	1.092480
C20	H44	1.092021
C20	H45	1.091840
C20	C21	1.500865
C21	H46	1.086262
C21	C22	1.326967
C22	H47	1.082271
C22	H48	1.083737

Solvation input


CPCM Dielectric	-0.03648545Eh
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	-965.41806802	Eh
Nuclear Repulsion	1776.57388756	Eh
Electronic Energy	-2741.99195559	Eh
One Electron Energy	-4839.34024185	Eh
Two Electron Energy	2097.34828626	Eh
Potential Energy	-1926.41682273	Eh
Kinetic Energy	960.99875471	Eh
Virial Ratio	2.00459867
Dispersion correction	-0.022315474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.49089	17.64955	-1.84133
y	-7.47763	6.07303	-1.40460
z	0.02029	-0.37819	-0.35790
μ [Debye]			5.95644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41806802	Eh
Final Single Point Energy	-965.4403835
CPCM Dielectric	-0.03648545	Eh
Nuclear Repulsion	1776.57388756	Eh
Dispersion correction	-0.022315474	Eh

Report data

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