Allethrin_RS_CONF63_water

Title:	Allethrin_RS_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453857
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_CONF63_water
O	-0.405004	0.392923	0.443675
O	0.632021	-1.585253	0.293592
O	-4.748220	1.487293	1.389883
C	2.837523	0.130334	-1.139865
C	3.280645	0.068081	0.287447
C	1.841771	0.468089	-0.042695
C	2.697815	-1.125105	-1.963768
C	3.304093	1.315096	-1.951969
C	3.634228	-1.185666	0.980219
C	0.671956	-0.376607	0.245762
C	4.668312	-1.353035	1.813560
C	-1.675186	-0.209711	0.711820
C	5.657463	-0.295999	2.200546
C	4.915346	-2.685030	2.457150
C	-2.476280	0.679266	1.651614
C	-2.498359	-0.285057	-0.551768
C	-3.694677	0.305542	-0.400711
C	-3.782977	0.905082	0.933608
C	-1.978697	-0.967471	-1.760675
C	-4.795077	0.429513	-1.396519
C	-4.713818	1.661946	-2.250296
C	-3.730517	2.553665	-2.260200
H	3.853516	0.932060	0.604462
H	1.638057	1.526175	0.069262
H	3.635287	-1.312198	-2.490588
H	2.469536	-2.017689	-1.388760
H	1.918214	-1.005149	-2.718594
H	2.611658	1.525238	-2.769251
H	3.387358	2.216454	-1.343916
H	4.284376	1.116593	-2.389374
H	3.010127	-2.050594	0.793383
H	-1.535316	-1.209229	1.128455
H	5.601771	-0.092644	3.273391
H	5.529799	0.649441	1.677447
H	6.675997	-0.642862	2.008385
H	5.898301	-3.077678	2.184064
H	4.166344	-3.425214	2.176672
H	4.911852	-2.597749	3.546945
H	-1.983663	1.641074	1.811162
H	-2.639292	0.230798	2.631821
H	-1.086720	-0.461681	-2.138582
H	-1.685551	-1.993351	-1.530543
H	-2.710736	-0.989442	-2.565325
H	-5.759459	0.428019	-0.879946
H	-4.820554	-0.446101	-2.051173
H	-5.556655	1.802991	-2.919721
H	-3.766315	3.408390	-2.923172
H	-2.859905	2.473881	-1.620106

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	1.338353
O1	C12	1.431234
O2	C10	1.210251
O3	C18	1.216080
C4	C6	1.519665
C4	C8	1.510252
C4	C5	1.495812
C4	C7	1.508132
C5	C6	1.529496
C5	H23	1.084038
C5	C9	1.475410
C6	H24	1.083319
C6	C10	1.471457
C7	H25	1.091511
C7	H27	1.091755
C7	H26	1.086026
C8	H29	1.090462
C8	H30	1.091642
C8	H28	1.091593
C9	C11	1.338581
C9	H31	1.082825
C11	C14	1.499815
C11	C13	1.498500
C12	H32	1.091872
C12	C16	1.509949
C12	C15	1.521593
C13	H35	1.093001
C13	H34	1.088020
C13	H33	1.093367
C14	H38	1.093290
C14	H36	1.093137
C14	H37	1.089745
C15	C18	1.507973
C15	H39	1.092338
C15	H40	1.090184
C16	C17	1.342685
C16	C19	1.482293
C17	C20	1.489256
C17	C18	1.465487
C19	H41	1.092822
C19	H42	1.091478
C19	H43	1.088037
C20	H44	1.094021
C20	C21	1.501476
C20	H45	1.093582
C21	H46	1.085540
C21	C22	1.327457
C22	H47	1.082298
C22	H48	1.083536

Solvation input


CPCM Dielectric	-0.03627200Eh
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	-965.41581901	Eh
Nuclear Repulsion	1801.03354036	Eh
Electronic Energy	-2766.44935937	Eh
One Electron Energy	-4888.44542350	Eh
Two Electron Energy	2121.99606413	Eh
Potential Energy	-1926.40418644	Eh
Kinetic Energy	960.98836743	Eh
Virial Ratio	2.00460719
Dispersion correction	-0.022901691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.31641	-21.44842	1.86799
y	-3.29649	3.05904	-0.23745
z	-7.05621	5.92212	-1.13410
μ [Debye]			5.58730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41581901	Eh
Final Single Point Energy	-965.4387207
CPCM Dielectric	-0.036272	Eh
Nuclear Repulsion	1801.03354036	Eh
Dispersion correction	-0.022901691	Eh

Report data

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