Allethrin_CONF260_gas

Title:	Allethrin_CONF260_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453270
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_CONF260_gas
O	-0.002690	-0.017522	0.832091
O	-0.544666	-0.001652	2.998221
O	4.137687	2.018077	0.757288
C	-2.722440	1.455463	0.545395
C	-2.732511	0.066382	-0.024636
C	-2.268972	0.286969	1.399880
C	-1.723423	2.449426	0.001994
C	-4.023883	2.107661	0.948769
C	-3.973710	-0.689096	-0.275340
C	-0.872582	0.079696	1.845336
C	-4.276407	-1.395199	-1.367335
C	1.370260	-0.211857	1.162589
C	-5.583066	-2.124385	-1.470362
C	-3.391821	-1.538401	-2.568961
C	2.084074	1.051208	1.631425
C	2.075965	-0.617351	-0.104999
C	3.133798	0.161963	-0.362588
C	3.256951	1.200321	0.679360
C	1.595707	-1.788561	-0.882375
C	4.130628	0.038501	-1.471764
C	5.206692	-0.946018	-1.122025
C	5.483442	-2.039712	-1.818297
H	-1.929692	-0.119308	-0.727742
H	-2.968678	0.009892	2.180847
H	-0.820805	1.983441	-0.385362
H	-2.176005	3.013767	-0.815111
H	-1.430681	3.167125	0.771247
H	-4.721210	1.415236	1.417712
H	-3.840471	2.914911	1.659659
H	-4.522252	2.536240	0.077634
H	-4.709710	-0.670916	0.522989
H	1.447561	-1.011359	1.906939
H	-5.424701	-3.197906	-1.601344
H	-6.203421	-1.984035	-0.586213
H	-6.154831	-1.786452	-2.338365
H	-2.442558	-1.014453	-2.481744
H	-3.173045	-2.591162	-2.763932
H	-3.893648	-1.156443	-3.461410
H	2.420827	0.995211	2.666123
H	1.442570	1.931779	1.554656
H	2.270505	-2.047224	-1.694998
H	0.605580	-1.598840	-1.300731
H	1.497833	-2.663790	-0.236611
H	3.641351	-0.257415	-2.401904
H	4.580035	1.019991	-1.645115
H	5.778939	-0.722010	-0.227311
H	6.270311	-2.718038	-1.518660
H	4.939860	-2.296801	-2.719811

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	1.425478
O1	C10	1.338966
O2	C10	1.201370
O3	C18	1.204364
C4	C7	1.510391
C4	C5	1.501527
C4	C6	1.516956
C4	C8	1.510572
C5	C6	1.514190
C5	H23	1.083216
C5	C9	1.474508
C6	H24	1.084560
C6	C10	1.480303
C7	H25	1.087155
C7	H27	1.092035
C7	H26	1.091317
C8	H29	1.091172
C8	H28	1.088864
C8	H30	1.091296
C9	C11	1.335163
C9	H31	1.085981
C11	C13	1.499895
C11	C14	1.498968
C12	C15	1.524687
C12	H32	1.095096
C12	C16	1.506394
C13	H34	1.089155
C13	H35	1.092952
C13	H33	1.093016
C14	H36	1.087763
C14	H37	1.092787
C14	H38	1.092789
C15	H40	1.092166
C15	H39	1.089559
C15	C18	1.517993
C16	C19	1.485495
C16	C17	1.338915
C17	C20	1.496390
C17	C18	1.476147
C19	H43	1.092070
C19	H42	1.091498
C19	H41	1.087481
C20	H44	1.091842
C20	H45	1.093316
C20	C21	1.499836
C21	H46	1.085430
C21	C22	1.325727
C22	H48	1.083653
C22	H47	1.081236

Total SCF energy

	Value	Units
Total Energy	-965.40405559	Eh
Nuclear Repulsion	1807.02866871	Eh
Electronic Energy	-2772.43272430	Eh
One Electron Energy	-4899.72001423	Eh
Two Electron Energy	2127.28728992	Eh
Potential Energy	-1926.45403415	Eh
Kinetic Energy	961.04997856	Eh
Virial Ratio	2.00453054
Dispersion correction	-0.023095956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.17247	16.95632	-1.21616
y	-6.04120	5.16724	-0.87396
z	-14.82635	13.61827	-1.20808
μ [Debye]			4.89076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40405559	Eh
Final Single Point Energy	-965.42715155
Nuclear Repulsion	1807.02866871	Eh
Dispersion correction	-0.023095956	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License