Allethrin_RS_CONF86_gas

Title:	Allethrin_RS_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453682
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_RS_CONF86_gas
O	-0.354992	0.328282	0.391949
O	0.724435	-1.438277	-0.460294
O	-4.770467	0.540769	1.773808
C	3.039013	0.566047	-0.994100
C	3.296353	0.091371	0.401527
C	1.905319	0.599055	0.010943
C	3.039805	-0.398848	-2.154149
C	3.601154	1.919277	-1.364730
C	3.563276	-1.316839	0.743020
C	0.738620	-0.302969	-0.061267
C	4.423933	-1.753072	1.667326
C	-1.589961	-0.386692	0.441293
C	5.278000	-0.887002	2.543865
C	4.603468	-3.224296	1.900705
C	-2.396248	0.032554	1.663190
C	-2.465853	-0.037808	-0.737834
C	-3.697023	0.324422	-0.353293
C	-3.781300	0.334931	1.119794
C	-1.950615	-0.147246	-2.126273
C	-4.860287	0.696958	-1.205869
C	-4.839423	2.113313	-1.706168
C	-3.871682	3.000926	-1.525426
H	3.818437	0.810441	1.022618
H	1.659186	1.580825	0.398195
H	2.443633	-0.001475	-2.977708
H	4.060993	-0.523730	-2.517901
H	2.649442	-1.381816	-1.913258
H	3.026325	2.373776	-2.173687
H	3.593279	2.612659	-0.522608
H	4.634263	1.823631	-1.703635
H	3.011050	-2.065249	0.189621
H	-1.386905	-1.460826	0.441359
H	6.337080	-1.097773	2.375554
H	5.084598	-1.099902	3.598115
H	5.130671	0.180006	2.393634
H	3.967923	-3.823358	1.250270
H	4.368766	-3.489419	2.934885
H	5.639766	-3.527435	1.730082
H	-1.983566	0.940032	2.109213
H	-2.434246	-0.725159	2.445738
H	-1.517046	-1.132238	-2.306252
H	-2.728897	0.038415	-2.863718
H	-1.156201	0.581728	-2.300298
H	-5.779272	0.544527	-0.632449
H	-4.935639	0.022358	-2.065159
H	-5.721292	2.408267	-2.266187
H	-3.956476	4.003714	-1.920512
H	-2.972814	2.773832	-0.966646

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	1.427855
O1	C10	1.341592
O2	C10	1.203473
O3	C18	1.203559
C4	C6	1.515409
C4	C5	1.496434
C4	C7	1.508886
C4	C8	1.511490
C5	C6	1.531429
C5	H23	1.084153
C5	C9	1.473404
C6	H24	1.083706
C6	C10	1.476499
C7	H26	1.091208
C7	H25	1.091593
C7	H27	1.084729
C8	H30	1.091476
C8	H28	1.091517
C8	H29	1.090876
C9	C11	1.336178
C9	H31	1.082276
C11	C14	1.500399
C11	C13	1.499276
C12	H32	1.093159
C12	C15	1.522793
C12	C16	1.509718
C13	H34	1.092783
C13	H33	1.092888
C13	H35	1.087557
C14	H38	1.093124
C14	H37	1.093116
C14	H36	1.088971
C15	H40	1.089933
C15	C18	1.518249
C15	H39	1.092135
C16	C17	1.339725
C16	C19	1.484995
C17	C20	1.489581
C17	C18	1.475533
C19	H41	1.091139
C19	H42	1.088126
C19	H43	1.092145
C20	H44	1.093883
C20	C21	1.502264
C20	H45	1.095054
C21	H46	1.085501
C21	C22	1.325537
C22	H47	1.081141
C22	H48	1.082483

Total SCF energy

	Value	Units
Total Energy	-965.40425976	Eh
Nuclear Repulsion	1799.30215551	Eh
Electronic Energy	-2764.70641527	Eh
One Electron Energy	-4884.69525383	Eh
Two Electron Energy	2119.98883855	Eh
Potential Energy	-1926.44450591	Eh
Kinetic Energy	961.04024614	Eh
Virial Ratio	2.00454093
Dispersion correction	-0.022642936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.99911	-21.72106	1.27806
y	-0.14715	0.35633	0.20918
z	-5.83992	5.13394	-0.70598
μ [Debye]			3.74912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40425976	Eh
Final Single Point Energy	-965.4269027
Nuclear Repulsion	1799.30215551	Eh
Dispersion correction	-0.022642936	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License