Allethrin_CONF151_water

Title:	Allethrin_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453398
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_CONF151_water
O	0.123066	0.427369	-0.184478
O	-0.711281	-0.552207	1.651900
O	4.259697	2.449979	-0.700160
C	-2.694925	-1.757716	-0.481538
C	-3.369343	-0.695847	0.313886
C	-2.033589	-0.390734	-0.334824
C	-2.127294	-2.963022	0.226532
C	-3.203082	-2.071673	-1.867546
C	-4.596887	-0.006048	-0.161613
C	-0.838893	-0.199862	0.500367
C	-4.893396	1.274264	0.075627
C	1.388686	0.667814	0.435725
C	-6.163413	1.888054	-0.426756
C	-4.000761	2.197854	0.844189
C	1.970904	1.991408	-0.036705
C	2.394671	-0.372434	0.011951
C	3.519737	0.189588	-0.458292
C	3.383504	1.648086	-0.438684
C	2.126225	-1.816364	0.205809
C	4.778228	-0.489643	-0.873813
C	5.702814	-0.822504	0.261026
C	5.450948	-0.674106	1.555627
H	-3.305768	-0.833996	1.390753
H	-2.062322	0.222084	-1.228421
H	-1.237167	-3.335793	-0.284496
H	-1.866627	-2.770368	1.264690
H	-2.866204	-3.766594	0.222808
H	-2.410467	-2.514156	-2.473231
H	-4.022238	-2.791887	-1.820436
H	-3.565084	-1.187908	-2.392228
H	-5.308234	-0.605382	-0.723148
H	1.280970	0.652121	1.522470
H	-6.771767	1.176737	-0.984740
H	-6.765906	2.275520	0.398590
H	-5.952481	2.738941	-1.079641
H	-4.535448	2.625965	1.695648
H	-3.102494	1.714535	1.223942
H	-3.691304	3.041539	0.221673
H	1.951691	2.769268	0.726132
H	1.436653	2.373010	-0.910135
H	2.944731	-2.436432	-0.153764
H	1.215906	-2.126205	-0.312312
H	1.975120	-2.032540	1.265675
H	4.551165	-1.412055	-1.415536
H	5.316591	0.135794	-1.590454
H	6.659897	-1.234650	-0.043202
H	6.186292	-0.956341	2.297586
H	4.517812	-0.269095	1.928584

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	1.337085
O1	C12	1.429776
O2	C10	1.210975
O3	C18	1.216189
C4	C6	1.525624
C4	C8	1.509242
C4	C7	1.508751
C4	C5	1.488323
C5	C6	1.515967
C5	H23	1.087552
C5	C9	1.486199
C6	C10	1.470127
C6	H24	1.083922
C7	H25	1.091986
C7	H27	1.091664
C7	H26	1.087582
C8	H28	1.091276
C8	H30	1.089668
C8	H29	1.091762
C9	C11	1.335440
C9	H31	1.086525
C11	C14	1.496831
C11	C13	1.497354
C12	C16	1.507881
C12	H32	1.092183
C12	C15	1.521206
C13	H35	1.093051
C13	H33	1.089685
C13	H34	1.092851
C14	H38	1.093204
C14	H37	1.088436
C14	H36	1.092772
C15	H39	1.089658
C15	H40	1.092668
C15	C18	1.508276
C16	C17	1.342673
C16	C19	1.481411
C17	C18	1.464978
C17	C20	1.489232
C19	H43	1.092191
C19	H42	1.092306
C19	H41	1.087993
C20	H44	1.093556
C20	C21	1.501171
C20	H45	1.092969
C21	C22	1.327196
C21	H46	1.085554
C22	H47	1.082077
C22	H48	1.083454

Solvation input


CPCM Dielectric	-0.03568875Eh
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	-965.41739182	Eh
Nuclear Repulsion	1804.95940735	Eh
Electronic Energy	-2770.37679917	Eh
One Electron Energy	-4895.98044232	Eh
Two Electron Energy	2125.60364315	Eh
Potential Energy	-1926.42602679	Eh
Kinetic Energy	961.00863498	Eh
Virial Ratio	2.00458763
Dispersion correction	-0.023699792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.22407	16.59994	-1.62413
y	-7.96263	6.61907	-1.34356
z	-1.42430	0.77086	-0.65344
μ [Debye]			5.60922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41739182	Eh
Final Single Point Energy	-965.44109161
CPCM Dielectric	-0.03568875	Eh
Nuclear Repulsion	1804.95940735	Eh
Dispersion correction	-0.023699792	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License