Allethrin_CONF191_water

Title:	Allethrin_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453413
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_CONF191_water
O	0.569920	-0.328058	0.440808
O	-0.811140	0.674971	1.880497
O	4.033893	2.627141	-0.012796
C	-2.784181	-1.489601	0.658641
C	-3.123144	-0.113935	0.169192
C	-1.695143	-0.612728	0.061791
C	-2.827743	-1.751418	2.143694
C	-3.172394	-2.696792	-0.160448
C	-3.903605	0.122092	-1.059891
C	-0.642374	-0.014166	0.899594
C	-4.879472	1.022471	-1.222635
C	1.707292	0.170813	1.154208
C	-5.606638	1.133192	-2.529436
C	-5.357085	1.973457	-0.167633
C	2.003700	1.639650	0.876773
C	2.904090	-0.577681	0.632859
C	3.858235	0.250828	0.181519
C	3.397977	1.637682	0.296128
C	2.932930	-2.058533	0.660512
C	5.175477	-0.115497	-0.409025
C	5.114622	-0.509671	-1.857141
C	4.021469	-0.628545	-2.600784
H	-3.275857	0.605804	0.966067
H	-1.360875	-0.918249	-0.923569
H	-2.650552	-0.861332	2.743584
H	-3.813223	-2.134523	2.415067
H	-2.093175	-2.506315	2.430736
H	-4.215357	-2.963242	0.021983
H	-3.049787	-2.542825	-1.231460
H	-2.559211	-3.555355	0.118952
H	-3.657437	-0.508713	-1.909123
H	1.582237	-0.028678	2.222045
H	-5.486674	2.129622	-2.962579
H	-5.256795	0.403581	-3.259478
H	-6.681100	0.985518	-2.392748
H	-4.745452	1.980700	0.732198
H	-5.385975	2.993672	-0.557319
H	-6.380377	1.731185	0.130566
H	1.964106	2.257499	1.774253
H	1.308621	2.072020	0.153560
H	2.254173	-2.469442	-0.090160
H	2.596208	-2.434988	1.628070
H	3.926911	-2.453386	0.458860
H	5.874571	0.718919	-0.303769
H	5.626432	-0.938972	0.153062
H	6.080290	-0.717291	-2.307617
H	4.089547	-0.926036	-3.639187
H	3.026657	-0.436661	-2.216570

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	1.432280
O1	C10	1.333668
O2	C10	1.210604
O3	C18	1.216081
C4	C5	1.498971
C4	C7	1.508585
C4	C6	1.520243
C4	C8	1.509611
C5	C9	1.474949
C5	H23	1.084599
C5	C6	1.516416
C6	H24	1.084441
C6	C10	1.472587
C7	H26	1.091597
C7	H25	1.087896
C7	H27	1.091720
C8	H30	1.091416
C8	H29	1.088947
C8	H28	1.091810
C9	C11	1.337716
C9	H31	1.086144
C11	C13	1.499586
C11	C14	1.498505
C12	C15	1.523913
C12	H32	1.093486
C12	C16	1.504784
C13	H33	1.093104
C13	H35	1.093142
C13	H34	1.089809
C14	H36	1.088046
C14	H37	1.092487
C14	H38	1.093044
C15	C18	1.510351
C15	H39	1.090310
C15	H40	1.092298
C16	C19	1.481391
C16	C17	1.341837
C17	C18	1.465721
C17	C20	1.489316
C19	H41	1.092275
C19	H43	1.088380
C19	H42	1.091452
C20	H44	1.093646
C20	C21	1.502037
C20	H45	1.094264
C21	H46	1.085610
C21	C22	1.327448
C22	H47	1.082320
C22	H48	1.083555

Solvation input


CPCM Dielectric	-0.03763845Eh
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	-965.41996931	Eh
Nuclear Repulsion	1785.52874848	Eh
Electronic Energy	-2750.94871779	Eh
One Electron Energy	-4857.31350926	Eh
Two Electron Energy	2106.36479148	Eh
Potential Energy	-1926.41707242	Eh
Kinetic Energy	960.99710311	Eh
Virial Ratio	2.00460237
Dispersion correction	-0.022196745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.14542	20.21421	-0.93121
y	-10.27021	7.65625	-2.61396
z	-5.75233	5.66536	-0.08697
μ [Debye]			7.05663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41996931	Eh
Final Single Point Energy	-965.44216605
CPCM Dielectric	-0.03763845	Eh
Nuclear Repulsion	1785.52874848	Eh
Dispersion correction	-0.022196745	Eh

Report data

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