Allethrin_CONF194_water

Title:	Allethrin_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453414
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_CONF194_water
O	0.328723	0.853917	1.192548
O	-0.021240	0.253923	-0.934579
O	4.437006	1.373461	-1.155231
C	-2.841809	1.548527	-0.379343
C	-2.948964	0.056699	-0.298087
C	-1.872451	0.770557	0.496220
C	-2.382783	2.168509	-1.675819
C	-3.844510	2.401208	0.358998
C	-4.033837	-0.622810	0.442504
C	-0.455424	0.594522	0.142209
C	-4.913393	-1.493732	-0.062145
C	1.744539	0.714955	1.077899
C	-5.960233	-2.117591	0.810676
C	-4.959053	-1.920433	-1.496764
C	2.452942	1.736983	0.196696
C	2.214292	-0.627614	0.579575
C	3.243946	-0.497816	-0.272799
C	3.510970	0.921653	-0.506790
C	1.626276	-1.882303	1.105845
C	4.081248	-1.571959	-0.876123
C	5.332699	-1.878840	-0.106606
C	5.675578	-1.375216	1.072883
H	-2.583132	-0.458887	-1.180123
H	-2.058845	0.864988	1.560305
H	-3.254416	2.428579	-2.279354
H	-1.823792	3.088868	-1.495793
H	-1.761340	1.506307	-2.273911
H	-4.759654	2.504611	-0.227189
H	-4.115995	1.989568	1.330345
H	-3.443609	3.402621	0.525177
H	-4.113367	-0.380373	1.498466
H	2.080970	0.820768	2.111904
H	-5.885960	-3.207955	0.793224
H	-5.879992	-1.790764	1.847200
H	-6.964300	-1.872258	0.455208
H	-4.191888	-1.460181	-2.116212
H	-4.853259	-3.004798	-1.581806
H	-5.929052	-1.672382	-1.935056
H	2.896995	2.554269	0.764864
H	1.790181	2.183702	-0.547558
H	0.668620	-2.094043	0.623568
H	1.430326	-1.801869	2.176060
H	2.276058	-2.739269	0.937823
H	3.501588	-2.492950	-0.984535
H	4.360842	-1.292086	-1.896297
H	5.996826	-2.591176	-0.586254
H	6.601522	-1.666036	1.551762
H	5.058850	-0.661094	1.605564

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	1.336183
O1	C12	1.427232
O2	C10	1.209957
O3	C18	1.217435
C4	C5	1.497877
C4	C7	1.508619
C4	C6	1.520363
C4	C8	1.509179
C5	C6	1.516376
C5	C9	1.478904
C5	H23	1.085196
C6	C10	1.471148
C6	H24	1.084406
C7	H26	1.091760
C7	H27	1.087390
C7	H25	1.091620
C8	H28	1.091694
C8	H30	1.091405
C8	H29	1.089342
C9	H31	1.086350
C9	C11	1.336710
C11	C14	1.497428
C11	C13	1.498963
C12	C15	1.524105
C12	H32	1.092496
C12	C16	1.507145
C13	H33	1.093030
C13	H35	1.093022
C13	H34	1.089787
C14	H37	1.092828
C14	H38	1.092944
C14	H36	1.088159
C15	H39	1.089933
C15	H40	1.092119
C15	C18	1.509662
C16	C17	1.342973
C16	C19	1.482217
C17	C18	1.463197
C17	C20	1.489583
C19	H41	1.092946
C19	H43	1.088503
C19	H42	1.090975
C20	H45	1.094192
C20	H44	1.093610
C20	C21	1.500820
C21	H46	1.085610
C21	C22	1.327553
C22	H48	1.083546
C22	H47	1.082254

Solvation input


CPCM Dielectric	-0.03964792Eh
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	-965.41599392	Eh
Nuclear Repulsion	1807.30111692	Eh
Electronic Energy	-2772.71711084	Eh
One Electron Energy	-4901.26928158	Eh
Two Electron Energy	2128.55217074	Eh
Potential Energy	-1926.41825273	Eh
Kinetic Energy	961.00225881	Eh
Virial Ratio	2.00459285
Dispersion correction	-0.023142735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.24133	20.87403	-2.36730
y	-6.90527	6.00702	-0.89825
z	1.13596	0.67366	1.80961
μ [Debye]			7.91053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41599392	Eh
Final Single Point Energy	-965.43913665
CPCM Dielectric	-0.03964792	Eh
Nuclear Repulsion	1807.30111692	Eh
Dispersion correction	-0.023142735	Eh

Report data

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