Allethrin_CONF209_octanol

Title:	Allethrin_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453328
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_CONF209_octanol
O	0.298333	-0.422857	0.573537
O	-0.984440	0.461376	2.172107
O	3.584381	2.765958	0.108294
C	-3.111339	-1.547762	0.969260
C	-3.380698	-0.161441	0.496142
C	-1.983612	-0.731849	0.350451
C	-3.130634	-1.833198	2.450642
C	-3.582977	-2.712714	0.133067
C	-4.195079	0.127726	-0.713131
C	-0.880674	-0.167001	1.144695
C	-3.933507	1.093479	-1.597287
C	1.470367	0.097599	1.205971
C	-4.818494	1.329121	-2.782480
C	-2.747790	2.003184	-1.497092
C	1.658226	1.598415	1.013089
C	2.655118	-0.537365	0.527858
C	3.537899	0.377889	0.099542
C	3.018685	1.724929	0.366259
C	2.751885	-2.012085	0.417851
C	4.839474	0.142383	-0.599731
C	4.631648	-0.090319	-2.067060
C	4.988125	-1.193858	-2.711664
H	-3.465360	0.571911	1.295457
H	-1.697728	-1.042294	-0.648185
H	-2.887503	-0.964324	3.058487
H	-4.128776	-2.164373	2.744581
H	-2.432788	-2.632004	2.709310
H	-4.620918	-2.960409	0.365459
H	-3.520283	-2.513539	-0.936950
H	-2.980678	-3.599692	0.338716
H	-5.081199	-0.483665	-0.861417
H	1.463487	-0.177847	2.264967
H	-4.255106	1.241953	-3.715537
H	-5.649735	0.625232	-2.824546
H	-5.233828	2.340236	-2.767581
H	-2.213841	1.917466	-0.552496
H	-2.036023	1.800433	-2.302065
H	-3.051842	3.046166	-1.612279
H	1.620676	2.160281	1.946722
H	0.901380	2.022659	0.348154
H	2.057242	-2.387467	-0.335906
H	2.481179	-2.491143	1.359463
H	3.749695	-2.341280	0.136649
H	5.481206	1.016391	-0.456654
H	5.361372	-0.709006	-0.158335
H	4.146930	0.713677	-2.612672
H	4.815419	-1.307414	-3.774297
H	5.479260	-2.018173	-2.207626

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	1.334819
O1	C12	1.429864
O2	C10	1.208801
O3	C18	1.212559
C4	C5	1.489389
C4	C7	1.508754
C4	C8	1.509561
C4	C6	1.523288
C5	H23	1.088061
C5	C9	1.486329
C5	C6	1.516061
C6	H24	1.084149
C6	C10	1.471852
C7	H26	1.091954
C7	H25	1.087902
C7	H27	1.091783
C8	H28	1.092099
C8	H30	1.091689
C8	H29	1.090201
C9	C11	1.335227
C9	H31	1.086737
C11	C14	1.497841
C11	C13	1.497802
C12	C15	1.524776
C12	H32	1.094253
C12	C16	1.505540
C13	H33	1.093435
C13	H35	1.093196
C13	H34	1.090042
C14	H38	1.092487
C14	H36	1.088444
C14	H37	1.093481
C15	H39	1.090309
C15	C18	1.511702
C15	H40	1.093132
C16	C19	1.481980
C16	C17	1.341807
C17	C20	1.496176
C17	C18	1.468073
C19	H43	1.087690
C19	H42	1.090601
C19	H41	1.091600
C20	C21	1.500132
C20	H44	1.093701
C20	H45	1.091820
C21	H46	1.085842
C21	C22	1.326796
C22	H48	1.083865
C22	H47	1.082548

Solvation input


CPCM Dielectric	-0.02824089Eh
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	-965.42918291	Eh
Nuclear Repulsion	1802.57445825	Eh
Electronic Energy	-2768.00364116	Eh
One Electron Energy	-4891.29224195	Eh
Two Electron Energy	2123.28860079	Eh
Potential Energy	-1926.43434318	Eh
Kinetic Energy	961.00516027	Eh
Virial Ratio	2.00460354
Dispersion correction	-0.022899903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.00450	14.24747	-0.75703
y	-10.02001	7.77731	-2.24270
z	-8.81667	8.32407	-0.49261
μ [Debye]			6.14539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42918291	Eh
Final Single Point Energy	-965.45208281
CPCM Dielectric	-0.02824089	Eh
Nuclear Repulsion	1802.57445825	Eh
Dispersion correction	-0.022899903	Eh

Report data

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