Allethrin_CONF223_water

Title:	Allethrin_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453424
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_CONF223_water
O	0.278603	1.518588	0.046605
O	-0.047498	-0.613135	-0.555894
O	4.254947	-0.342357	-1.712171
C	-2.817548	0.608804	-1.480150
C	-2.997376	-0.184192	-0.221376
C	-1.911794	0.868314	-0.286395
C	-2.290282	-0.096520	-2.704543
C	-3.795909	1.709519	-1.808958
C	-4.136396	0.031604	0.697391
C	-0.492087	0.480444	-0.290780
C	-5.049161	-0.879538	1.049177
C	1.697789	1.369823	0.094532
C	-6.151464	-0.533010	2.004137
C	-5.081370	-2.289177	0.543081
C	2.387181	1.132796	-1.244478
C	2.187872	0.263876	0.995952
C	3.184235	-0.429510	0.421090
C	3.398901	0.055336	-0.944061
C	1.649909	0.122718	2.369377
C	4.050342	-1.492963	1.016189
C	5.320530	-0.887299	1.538557
C	6.522166	-1.069992	1.005000
H	-2.635048	-1.204747	-0.290035
H	-2.117015	1.795533	0.237713
H	-1.682002	-0.967960	-2.471924
H	-3.128913	-0.441008	-3.312432
H	-1.694833	0.578771	-3.321934
H	-4.685076	1.296756	-2.289393
H	-4.120040	2.263605	-0.929110
H	-3.348572	2.423593	-2.502461
H	-4.227773	1.028851	1.118946
H	2.024724	2.320135	0.521885
H	-6.080554	0.494273	2.361203
H	-7.131036	-0.661532	1.536135
H	-6.137317	-1.194930	2.874048
H	-6.032018	-2.489240	0.041926
H	-4.284954	-2.522762	-0.161076
H	-5.016883	-3.000406	1.370581
H	2.880732	2.027837	-1.623978
H	1.704311	0.791049	-2.024333
H	1.775436	1.058451	2.919453
H	2.144222	-0.669674	2.927280
H	0.578828	-0.090462	2.359613
H	3.520043	-1.997359	1.826864
H	4.278199	-2.250542	0.263321
H	5.210503	-0.233343	2.399153
H	7.400069	-0.586080	1.413726
H	6.672317	-1.703142	0.137962

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	1.336239
O1	C12	1.427766
O2	C10	1.209901
O3	C18	1.216950
C4	C7	1.508188
C4	C8	1.508933
C4	C6	1.520785
C4	C5	1.498564
C5	H23	1.085140
C5	C9	1.479212
C5	C6	1.513435
C6	C10	1.471744
C6	H24	1.084684
C7	H27	1.091673
C7	H25	1.087899
C7	H26	1.091560
C8	H29	1.089130
C8	H30	1.091310
C8	H28	1.091700
C9	H31	1.086536
C9	C11	1.336815
C11	C14	1.498083
C11	C13	1.499034
C12	H32	1.092067
C12	C16	1.508595
C12	C15	1.524595
C13	H35	1.093199
C13	H34	1.093209
C13	H33	1.089878
C14	H38	1.093051
C14	H36	1.093121
C14	H37	1.088429
C15	H39	1.090280
C15	C18	1.508227
C15	H40	1.091456
C16	C19	1.481764
C16	C17	1.343127
C17	C20	1.495064
C17	C18	1.464512
C19	H41	1.092674
C19	H43	1.092133
C19	H42	1.087882
C20	C21	1.501025
C20	H44	1.092166
C20	H45	1.092087
C21	H46	1.086457
C21	C22	1.327399
C22	H47	1.082562
C22	H48	1.084057

Solvation input


CPCM Dielectric	-0.03997312Eh
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	-965.41612759	Eh
Nuclear Repulsion	1798.12931987	Eh
Electronic Energy	-2763.54544746	Eh
One Electron Energy	-4883.05540353	Eh
Two Electron Energy	2119.50995607	Eh
Potential Energy	-1926.41653525	Eh
Kinetic Energy	961.00040766	Eh
Virial Ratio	2.00459492
Dispersion correction	-0.022699925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.21116	19.95847	-2.25269
y	-2.90720	4.34462	1.43741
z	4.77827	-3.03064	1.74762
μ [Debye]			8.11584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41612759	Eh
Final Single Point Energy	-965.43882752
CPCM Dielectric	-0.03997312	Eh
Nuclear Repulsion	1798.12931987	Eh
Dispersion correction	-0.022699925	Eh

Report data

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