Phenothrin_RR_CONF334_octanol

Title:	Phenothrin_RR_CONF334_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461781
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF334_octanol
O	-0.019159	-2.524560	-1.206784
O	-1.061380	-0.549692	-1.149272
O	3.445928	2.237596	-0.858316
C	-2.625905	-2.139020	1.127398
C	-3.495360	-1.870862	-0.067112
C	-2.133849	-2.500088	-0.263897
C	-2.943636	-3.298896	2.038722
C	-2.027155	-0.962520	1.859792
C	-4.699959	-2.667116	-0.377415
C	-1.052116	-1.733692	-0.911045
C	-5.900655	-2.194203	-0.727790
C	-7.029465	-3.128658	-1.048007
C	-6.247992	-0.740803	-0.843612
C	1.128574	-1.911662	-1.795491
C	1.865185	-1.025799	-0.830148
C	2.291309	0.230621	-1.237912
C	2.140503	-1.458216	0.464060
C	3.008181	1.040267	-0.367557
C	2.845079	-0.635337	1.329030
C	3.290335	0.614811	0.923625
C	3.478960	3.336872	-0.042603
C	4.615031	4.131678	-0.084990
C	2.396146	3.686447	0.755711
C	4.664541	5.291798	0.675677
C	2.464269	4.842414	1.519279
C	3.594782	5.648821	1.484219
H	-3.539787	-0.824162	-0.348540
H	-2.116294	-3.564402	-0.473783
H	-3.296466	-4.179101	1.502534
H	-3.714620	-3.017980	2.759448
H	-2.057044	-3.594486	2.603381
H	-1.054711	-1.219240	2.286251
H	-2.679286	-0.672214	2.686147
H	-1.894163	-0.084531	1.230529
H	-4.581051	-3.746025	-0.330445
H	-7.422369	-2.939895	-2.050914
H	-7.866614	-2.987694	-0.358786
H	-6.727088	-4.174891	-0.999048
H	-6.484308	-0.480914	-1.879678
H	-5.459835	-0.069808	-0.505800
H	-7.144327	-0.514263	-0.259742
H	0.852761	-1.362745	-2.698485
H	1.757585	-2.749132	-2.099096
H	2.066007	0.587515	-2.236265
H	1.812678	-2.434127	0.800089
H	3.064338	-0.973391	2.333644
H	3.852057	1.238558	1.607400
H	5.449584	3.846711	-0.713497
H	1.505177	3.071059	0.779786
H	5.550442	5.912693	0.639806
H	1.621159	5.117204	2.140066
H	3.639006	6.550953	2.080056

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	C14	1.428114
O1	C10	1.334142
O2	C10	1.207764
O3	C21	1.369265
O3	C18	1.366039
C4	C8	1.509654
C4	C5	1.501571
C4	C7	1.508899
C4	C6	1.519273
C5	H27	1.084784
C5	C6	1.512733
C5	C9	1.476945
C6	H28	1.084954
C6	C10	1.475232
C7	H31	1.091906
C7	H30	1.092143
C7	H29	1.089379
C8	H34	1.088358
C8	H32	1.092438
C8	H33	1.091978
C9	C11	1.337191
C9	H35	1.086458
C11	C12	1.499986
C11	C13	1.498809
C12	H37	1.093487
C12	H36	1.093539
C12	H38	1.090152
C13	H41	1.093454
C13	H39	1.093993
C13	H40	1.088826
C14	C15	1.503076
C14	H42	1.092145
C14	H43	1.090498
C15	C16	1.387964
C15	C17	1.392034
C16	C18	1.388146
C16	H44	1.083902
C17	C19	1.386265
C17	H45	1.082953
C18	C20	1.388443
C19	C20	1.387615
C19	H46	1.082407
C20	H47	1.082654
C21	C23	1.389962
C21	C22	1.387145
C22	C24	1.388144
C22	H48	1.082915
C23	C25	1.387060
C23	H49	1.083101
C24	H50	1.082413
C24	C26	1.387656
C25	C26	1.389094
C25	H51	1.082460
C26	H52	1.082044

Solvation input


CPCM Dielectric	-0.02606391Eh
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	-1117.87068939	Eh
Nuclear Repulsion	2179.48173063	Eh
Electronic Energy	-3297.35242003	Eh
One Electron Energy	-5848.86024451	Eh
Two Electron Energy	2551.50782448	Eh
Potential Energy	-2230.67088470	Eh
Kinetic Energy	1112.80019530	Eh
Virial Ratio	2.00455652
Dispersion correction	-0.023456281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.55213	32.32903	-0.22309
y	-12.73236	11.95662	-0.77574
z	7.91292	-7.07297	0.83994
μ [Debye]			2.96100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87068939	Eh
Final Single Point Energy	-1117.89414567
CPCM Dielectric	-0.02606391	Eh
Nuclear Repulsion	2179.48173063	Eh
Dispersion correction	-0.023456281	Eh

Report data

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