Bioallethrin_S_CONF116_octanol

Title:	Bioallethrin_S_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454156
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF116_octanol
O	-0.394379	-0.306836	-1.719702
O	-0.177081	-0.152678	0.500696
O	-3.858019	-2.548233	0.573643
C	2.377857	1.493783	-0.340270
C	2.767569	0.130459	0.144934
C	1.700852	0.264146	-0.924481
C	1.632934	2.407831	0.601172
C	3.299700	2.241168	-1.273655
C	4.056612	-0.499223	-0.203740
C	0.304037	-0.080038	-0.604756
C	4.902147	-1.105740	0.635999
C	-1.776735	-0.656359	-1.629906
C	6.180965	-1.705087	0.131349
C	4.691128	-1.248184	2.112311
C	-2.084969	-2.006992	-0.991268
C	-2.617149	0.338148	-0.871960
C	-3.482966	-0.272072	-0.047851
C	-3.238603	-1.717082	-0.057716
C	-2.474392	1.795985	-1.103030
C	-4.495336	0.376486	0.842159
C	-3.835408	0.938055	2.067063
C	-3.828403	2.223043	2.398714
H	2.373252	-0.113368	1.125629
H	2.001917	0.022806	-1.938101
H	0.967010	3.077927	0.052557
H	1.040084	1.876290	1.342463
H	2.346618	3.031715	1.143336
H	2.751623	3.017557	-1.811172
H	4.097344	2.730197	-0.710394
H	3.766776	1.597634	-2.018153
H	4.334906	-0.461331	-1.253071
H	-2.093984	-0.649101	-2.675310
H	6.228786	-2.774790	0.353116
H	6.299621	-1.580703	-0.945185
H	7.047641	-1.251266	0.619834
H	4.713673	-2.301257	2.405074
H	5.500852	-0.760944	2.662110
H	3.753868	-0.825773	2.468988
H	-1.245845	-2.414270	-0.424509
H	-2.368435	-2.762469	-1.725381
H	-3.412386	2.325220	-0.937284
H	-2.129156	2.013214	-2.114129
H	-1.740772	2.220139	-0.411460
H	-5.023534	1.169552	0.307593
H	-5.244465	-0.365268	1.133227
H	-3.319354	0.220719	2.699014
H	-3.325811	2.571729	3.292211
H	-4.330482	2.973272	1.798238

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	1.428684
O1	C10	1.335038
O2	C10	1.207798
O3	C18	1.213714
C4	C5	1.498650
C4	C7	1.508876
C4	C6	1.520410
C4	C8	1.509830
C5	H23	1.084758
C5	C6	1.516379
C5	C9	1.476382
C6	H24	1.084579
C6	C10	1.473696
C7	H25	1.092457
C7	H27	1.092025
C7	H26	1.087897
C8	H29	1.092084
C8	H28	1.091830
C8	H30	1.089299
C9	H31	1.086268
C9	C11	1.337144
C11	C14	1.498104
C11	C13	1.499755
C12	C15	1.525476
C12	H32	1.092506
C12	C16	1.506593
C13	H35	1.093480
C13	H34	1.090172
C13	H33	1.093495
C14	H36	1.093243
C14	H38	1.088166
C14	H37	1.093314
C15	H39	1.091430
C15	H40	1.090881
C15	C18	1.512097
C16	C19	1.482923
C16	C17	1.342074
C17	C18	1.465559
C17	C20	1.495874
C19	H43	1.093789
C19	H42	1.090274
C19	H41	1.089676
C20	H44	1.092569
C20	C21	1.500418
C20	H45	1.093670
C21	H46	1.086391
C21	C22	1.327116
C22	H47	1.082828
C22	H48	1.084204

Solvation input


CPCM Dielectric	-0.03060137Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42675032	Eh
Nuclear Repulsion	1824.92191776	Eh
Electronic Energy	-2790.34866808	Eh
One Electron Energy	-4936.58104538	Eh
Two Electron Energy	2146.23237730	Eh
Potential Energy	-1926.42364674	Eh
Kinetic Energy	960.99689642	Eh
Virial Ratio	2.00460964
Dispersion correction	-0.023530006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.39712	-19.88729	1.50983
y	11.79552	-10.11918	1.67633
z	3.76899	-5.53484	-1.76585
μ [Debye]			7.28211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42675032	Eh
Final Single Point Energy	-965.45028032
CPCM Dielectric	-0.03060137	Eh
Nuclear Repulsion	1824.92191776	Eh
Dispersion correction	-0.023530006	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License