Allethrin_CONF104_water

Title:	Allethrin_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453384
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_CONF104_water
O	0.253774	0.470128	-0.269634
O	-0.779810	-0.156118	1.619343
O	4.578204	2.035362	-0.791820
C	-2.741012	-1.446620	-0.482657
C	-3.366563	-0.226841	0.122116
C	-1.966855	-0.137844	-0.459090
C	-2.352857	-2.582955	0.431964
C	-3.181448	-1.920329	-1.846334
C	-4.460064	0.521419	-0.526551
C	-0.806730	0.049496	0.426985
C	-5.498053	1.070309	0.111843
C	1.503501	0.676364	0.394744
C	-6.550273	1.831154	-0.635144
C	-5.683530	0.988602	1.604248
C	2.228423	1.872529	-0.202962
C	2.425517	-0.496507	0.164828
C	3.618881	-0.098902	-0.306046
C	3.618603	1.357221	-0.479121
C	1.997665	-1.871786	0.513149
C	4.846483	-0.912494	-0.563353
C	5.753406	-0.870746	0.632082
C	6.925330	-0.248964	0.670108
H	-3.394737	-0.237099	1.206949
H	-1.878429	0.348630	-1.423990
H	-3.160673	-3.316781	0.458058
H	-1.459319	-3.093748	0.066504
H	-2.169236	-2.269883	1.457343
H	-4.097002	-2.509896	-1.767332
H	-3.368883	-1.103946	-2.542210
H	-2.415559	-2.558980	-2.289920
H	-4.398219	0.640346	-1.604028
H	1.339158	0.810348	1.466024
H	-7.536699	1.383948	-0.487217
H	-6.623040	2.859172	-0.269918
H	-6.352392	1.867297	-1.706314
H	-4.955721	1.605962	2.135667
H	-6.672599	1.341297	1.896030
H	-5.576713	-0.028881	1.982332
H	2.245370	2.742169	0.453535
H	1.773524	2.180817	-1.147556
H	2.771288	-2.609130	0.310006
H	1.103563	-2.161007	-0.044323
H	1.739837	-1.930852	1.572681
H	4.570201	-1.946077	-0.782310
H	5.366410	-0.526695	-1.442824
H	5.383172	-1.375177	1.520032
H	7.529111	-0.238635	1.568474
H	7.322694	0.274403	-0.191911

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	1.336742
O1	C12	1.430297
O2	C10	1.210256
O3	C18	1.215932
C4	C6	1.520779
C4	C8	1.509304
C4	C7	1.509455
C4	C5	1.498307
C5	H23	1.085247
C5	C6	1.518191
C5	C9	1.475265
C6	C10	1.471773
C6	H24	1.084209
C7	H26	1.092191
C7	H25	1.091672
C7	H27	1.087719
C8	H29	1.088970
C8	H28	1.091819
C8	H30	1.091435
C9	H31	1.085783
C9	C11	1.336506
C11	C14	1.506104
C11	C13	1.498013
C12	C15	1.521044
C12	H32	1.092063
C12	C16	1.509504
C13	H33	1.093120
C13	H35	1.089894
C13	H34	1.093392
C14	H38	1.090701
C14	H36	1.092358
C14	H37	1.089857
C15	H39	1.089747
C15	C18	1.508114
C15	H40	1.092809
C16	C19	1.481816
C16	C17	1.343104
C17	C18	1.466373
C17	C20	1.495040
C19	H41	1.087858
C19	H43	1.092050
C19	H42	1.092631
C20	H44	1.092047
C20	H45	1.092078
C20	C21	1.501105
C21	H46	1.086268
C21	C22	1.327202
C22	H47	1.082460
C22	H48	1.083922

Solvation input


CPCM Dielectric	-0.03709631Eh
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	-965.41761896	Eh
Nuclear Repulsion	1771.27082894	Eh
Electronic Energy	-2736.68844791	Eh
One Electron Energy	-4828.71785257	Eh
Two Electron Energy	2092.02940466	Eh
Potential Energy	-1926.40795700	Eh
Kinetic Energy	960.99033803	Eh
Virial Ratio	2.00460700
Dispersion correction	-0.022303768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.22955	19.32040	-1.90915
y	-9.06848	7.60425	-1.46423
z	0.04092	-0.35484	-0.31393
μ [Debye]			6.16740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41761896	Eh
Final Single Point Energy	-965.43992273
CPCM Dielectric	-0.03709631	Eh
Nuclear Repulsion	1771.27082894	Eh
Dispersion correction	-0.022303768	Eh

Report data

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