Allethrin_RR_CONF2_water

Title:	Allethrin_RR_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453581
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_CONF2_water
O	-0.224481	-0.536629	0.137452
O	0.899132	0.079296	-1.702955
O	-4.504633	-2.313389	0.340479
C	2.682091	1.466100	0.512253
C	3.386273	0.285323	-0.083618
C	1.970470	0.123834	0.435780
C	3.045253	1.938314	1.898818
C	2.272986	2.596476	-0.400626
C	4.477473	-0.431252	0.605118
C	0.862422	-0.101180	-0.506821
C	5.600110	-0.900595	0.050035
C	-1.420995	-0.811891	-0.597425
C	6.609065	-1.640926	0.876238
C	5.967238	-0.764077	-1.396356
C	-2.135426	-2.017019	-0.014497
C	-2.403409	0.322156	-0.465132
C	-3.629724	-0.112729	-0.097237
C	-3.570849	-1.571723	0.110037
C	-1.977780	1.705196	-0.783471
C	-4.819794	0.712876	0.037537
C	-6.014394	0.337442	0.506129
C	-7.181113	1.256650	0.609162
H	3.455662	0.317994	-1.165366
H	1.860664	-0.381437	1.388947
H	2.230211	2.526600	2.324080
H	3.252825	1.121096	2.587896
H	3.929298	2.577780	1.862356
H	2.127372	2.288419	-1.433533
H	1.349742	3.064987	-0.052912
H	3.049175	3.363917	-0.398611
H	4.333433	-0.605860	1.667453
H	-1.181262	-0.968026	-1.651770
H	6.784125	-2.641981	0.473317
H	7.576460	-1.132168	0.864544
H	6.295838	-1.746233	1.914717
H	5.277305	-0.150189	-1.972043
H	6.963005	-0.324951	-1.496576
H	6.016852	-1.746928	-1.873003
H	-1.758389	-2.253841	0.983800
H	-2.047068	-2.916522	-0.622942
H	-1.579821	1.754818	-1.799161
H	-1.174432	2.027957	-0.116468
H	-2.784794	2.428347	-0.697613
H	-4.709570	1.745924	-0.278551
H	-6.180379	-0.678174	0.841491
H	-7.529865	1.328449	1.641977
H	-6.946351	2.261260	0.257931
H	-8.026061	0.880135	0.028011

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	1.336436
O1	C12	1.430895
O2	C10	1.210230
O3	C18	1.214547
C4	C6	1.521161
C4	C7	1.509117
C4	C8	1.509458
C4	C5	1.498389
C5	C6	1.516691
C5	H23	1.084463
C5	C9	1.475993
C6	H24	1.084382
C6	C10	1.472039
C7	H27	1.091688
C7	H26	1.088926
C7	H25	1.091431
C8	H29	1.092148
C8	H30	1.091531
C8	H28	1.087658
C9	H31	1.086182
C9	C11	1.337428
C11	C14	1.498488
C11	C13	1.499564
C12	C16	1.506221
C12	C15	1.517416
C12	H32	1.092471
C13	H35	1.089789
C13	H34	1.093080
C13	H33	1.093207
C14	H36	1.088247
C14	H38	1.093458
C14	H37	1.092899
C15	C18	1.508057
C15	H39	1.093087
C15	H40	1.089549
C16	C19	1.481654
C16	C17	1.352154
C17	C18	1.474819
C17	C20	1.454666
C19	H42	1.092902
C19	H41	1.091998
C19	H43	1.087010
C20	C21	1.337011
C20	H44	1.085932
C21	C22	1.488890
C21	H45	1.082356
C22	H48	1.092445
C22	H47	1.089825
C22	H46	1.092470

Solvation input


CPCM Dielectric	-0.03362846Eh
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	-965.42594499	Eh
Nuclear Repulsion	1757.92666973	Eh
Electronic Energy	-2723.35261472	Eh
One Electron Energy	-4802.19686872	Eh
Two Electron Energy	2078.84425399	Eh
Potential Energy	-1926.42154310	Eh
Kinetic Energy	960.99559811	Eh
Virial Ratio	2.00461016
Dispersion correction	-0.021265331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.91921	-17.42218	1.49703
y	11.62033	-10.14320	1.47714
z	3.11616	-2.59454	0.52162
μ [Debye]			5.50763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42594499	Eh
Final Single Point Energy	-965.44721032
CPCM Dielectric	-0.03362846	Eh
Nuclear Repulsion	1757.92666973	Eh
Dispersion correction	-0.021265331	Eh

Report data

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