Allethrin_RR_CONF19_water

Title:	Allethrin_RR_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453580
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_CONF19_water
O	-0.085904	-0.346436	0.079896
O	0.972746	0.437840	-1.735270
O	-4.216986	-2.474908	0.139740
C	2.780610	1.786479	0.465070
C	3.475937	0.618533	-0.141666
C	2.062502	0.444780	0.394276
C	3.156438	2.231949	1.857256
C	2.357518	2.929857	-0.424908
C	4.611314	-0.078585	0.510196
C	0.961569	0.199009	-0.548342
C	5.074924	-1.275902	0.141245
C	-1.266438	-0.666260	-0.661627
C	6.262206	-1.894338	0.812628
C	4.467853	-2.089093	-0.960584
C	-1.877539	-1.960865	-0.159879
C	-2.333464	0.374377	-0.445464
C	-3.519747	-0.181483	-0.109957
C	-3.345552	-1.643303	-0.016481
C	-2.017810	1.805967	-0.662153
C	-4.768563	0.538277	0.087310
C	-5.925258	0.041968	0.537668
C	-7.155674	0.861905	0.712412
H	3.517045	0.640879	-1.227109
H	1.964466	-0.066690	1.344792
H	3.378326	1.398053	2.522577
H	4.033682	2.881033	1.828733
H	2.340356	2.800994	2.305591
H	3.129324	3.701642	-0.413278
H	2.210474	2.637119	-1.461961
H	1.432773	3.386423	-0.066028
H	5.110115	0.439239	1.323998
H	-1.030149	-0.730995	-1.726136
H	6.675545	-1.252909	1.590573
H	5.999688	-2.853263	1.266490
H	7.055239	-2.102627	0.089829
H	4.302925	-3.117912	-0.632395
H	3.515447	-1.695742	-1.312533
H	5.143663	-2.144979	-1.818286
H	-1.484538	-2.225323	0.825163
H	-1.714274	-2.809695	-0.822547
H	-2.879024	2.455307	-0.527651
H	-1.627071	1.960375	-1.670169
H	-1.240814	2.140868	0.029434
H	-4.740161	1.596226	-0.156057
H	-6.011100	-1.003800	0.803414
H	-7.498085	0.834048	1.749434
H	-6.998799	1.903637	0.433090
H	-7.976276	0.466322	0.109647

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	1.430316
O1	C10	1.337682
O2	C10	1.210770
O3	C18	1.214648
C4	C6	1.523433
C4	C7	1.509262
C4	C8	1.509431
C4	C5	1.488525
C5	C6	1.521585
C5	H23	1.086451
C5	C9	1.483232
C6	H24	1.083833
C6	C10	1.470029
C7	H26	1.091641
C7	H25	1.089619
C7	H27	1.091241
C8	H30	1.091971
C8	H28	1.091546
C8	H29	1.087564
C9	H31	1.085918
C9	C11	1.335899
C11	C13	1.497617
C11	C14	1.497946
C12	C16	1.506053
C12	H32	1.092338
C12	C15	1.516970
C13	H34	1.092906
C13	H33	1.089715
C13	H35	1.093034
C14	H38	1.093387
C14	H37	1.088885
C14	H36	1.092418
C15	C18	1.508798
C15	H40	1.089172
C15	H39	1.093021
C16	C19	1.481905
C16	C17	1.352336
C17	C18	1.475127
C17	C20	1.454823
C19	H43	1.092783
C19	H42	1.092069
C19	H41	1.086933
C20	H44	1.085951
C20	C21	1.336820
C21	H45	1.082414
C21	C22	1.488877
C22	H47	1.089879
C22	H46	1.092445
C22	H48	1.092337

Solvation input


CPCM Dielectric	-0.03253184Eh
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	-965.42447295	Eh
Nuclear Repulsion	1771.94482822	Eh
Electronic Energy	-2737.36930117	Eh
One Electron Energy	-4830.25525297	Eh
Two Electron Energy	2092.88595179	Eh
Potential Energy	-1926.42491655	Eh
Kinetic Energy	961.00044360	Eh
Virial Ratio	2.00460357
Dispersion correction	-0.021734530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.57266	-14.21341	1.35926
y	8.97768	-7.59812	1.37956
z	4.35068	-3.67952	0.67116
μ [Debye]			5.20989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42447295	Eh
Final Single Point Energy	-965.44620748
CPCM Dielectric	-0.03253184	Eh
Nuclear Repulsion	1771.94482822	Eh
Dispersion correction	-0.021734530	Eh

Report data

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