Allethrin_CONF288_water

Title:	Allethrin_CONF288_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453438
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_CONF288_water
O	0.018905	-0.323285	0.857752
O	-0.344095	-2.462817	1.407741
O	4.106787	1.885563	0.772236
C	-2.960138	0.023674	1.648975
C	-2.772067	0.070829	0.161423
C	-2.207048	-1.095794	0.949571
C	-2.231370	1.034692	2.500742
C	-4.306953	-0.355375	2.216536
C	-3.870512	-0.199120	-0.790106
C	-0.767036	-1.370037	1.098126
C	-4.240938	0.570221	-1.818941
C	1.439759	-0.469760	0.936178
C	-5.362080	0.152242	-2.722674
C	-3.607362	1.878762	-2.179007
C	2.081921	0.776115	1.527236
C	2.031156	-0.597187	-0.445829
C	3.049181	0.260432	-0.624714
C	3.213824	1.083593	0.577850
C	1.518421	-1.616547	-1.391397
C	3.977830	0.386372	-1.788820
C	5.254072	-0.357237	-1.522454
C	6.441776	0.214498	-1.369359
H	-2.036717	0.797328	-0.165308
H	-2.769895	-2.020161	0.876943
H	-2.890393	1.881891	2.699242
H	-1.951800	0.606696	3.465445
H	-1.333132	1.429919	2.031943
H	-4.201286	-0.709831	3.243502
H	-4.970936	0.511088	2.233459
H	-4.800792	-1.141856	1.647679
H	-4.417298	-1.124579	-0.632019
H	1.690167	-1.355196	1.523834
H	-6.169548	0.888799	-2.713864
H	-5.022385	0.080995	-3.759270
H	-5.781922	-0.812676	-2.439595
H	-3.153484	1.828277	-3.171687
H	-4.364188	2.665135	-2.228464
H	-2.841554	2.204585	-1.478378
H	2.437119	0.641748	2.548494
H	1.384565	1.617959	1.526975
H	1.572316	-2.611985	-0.946001
H	2.074807	-1.631311	-2.325882
H	0.467879	-1.433943	-1.628514
H	3.502165	-0.008929	-2.688799
H	4.192567	1.440389	-1.978163
H	5.160963	-1.435972	-1.436566
H	7.328575	-0.372080	-1.166400
H	6.571713	1.288301	-1.437663

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	1.330854
O1	C12	1.430535
O2	C10	1.211985
O3	C18	1.215864
C4	C6	1.519710
C4	C8	1.509872
C4	C5	1.500135
C4	C7	1.509559
C5	C9	1.478128
C5	C6	1.517047
C5	H23	1.084110
C6	C10	1.473402
C6	H24	1.084678
C7	H25	1.091540
C7	H27	1.087570
C7	H26	1.091784
C8	H29	1.091750
C8	H28	1.091542
C8	H30	1.089049
C9	H31	1.086481
C9	C11	1.337013
C11	C14	1.497780
C11	C13	1.499466
C12	C16	1.508619
C12	H32	1.091806
C12	C15	1.521159
C13	H34	1.093161
C13	H35	1.089710
C13	H33	1.092977
C14	H38	1.087889
C14	H36	1.092688
C14	H37	1.092526
C15	H39	1.089582
C15	H40	1.093164
C15	C18	1.509000
C16	C19	1.481921
C16	C17	1.343088
C17	C18	1.466582
C17	C20	1.494454
C19	H42	1.087679
C19	H43	1.092340
C19	H41	1.091870
C20	H45	1.092206
C20	H44	1.092008
C20	C21	1.500899
C21	H46	1.086147
C21	C22	1.327012
C22	H48	1.083791
C22	H47	1.082441

Solvation input


CPCM Dielectric	-0.03861158Eh
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	-965.41642441	Eh
Nuclear Repulsion	1800.73959245	Eh
Electronic Energy	-2766.15601686	Eh
One Electron Energy	-4887.28241661	Eh
Two Electron Energy	2121.12639975	Eh
Potential Energy	-1926.41260385	Eh
Kinetic Energy	960.99617944	Eh
Virial Ratio	2.00459965
Dispersion correction	-0.022747087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.02385	16.97899	-2.04486
y	3.53461	-3.65864	-0.12403
z	-8.13070	7.15368	-0.97702
μ [Debye]			5.76903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41642441	Eh
Final Single Point Energy	-965.4391715
CPCM Dielectric	-0.03861158	Eh
Nuclear Repulsion	1800.73959245	Eh
Dispersion correction	-0.022747087	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License