Phenothrin_RR_CONF611_octanol

Title:	Phenothrin_RR_CONF611_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410512
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF611_octanol
O	-0.029225	-1.639384	-1.364396
O	0.169724	-3.669563	-0.452093
O	3.506535	1.906096	0.714342
C	-2.125806	-1.381625	0.945155
C	-2.747997	-1.329080	-0.421193
C	-1.822845	-2.466658	-0.077131
C	-2.972555	-1.803093	2.120317
C	-1.076216	-0.355810	1.300557
C	-4.187539	-1.620029	-0.644012
C	-0.471381	-2.661204	-0.639890
C	-5.149035	-0.697631	-0.738751
C	-6.574546	-1.082667	-0.992374
C	-4.901875	0.772890	-0.600720
C	1.322681	-1.674584	-1.847109
C	2.282539	-1.218687	-0.785421
C	2.421478	0.145485	-0.541937
C	3.012918	-2.132362	-0.033838
C	3.277153	0.585585	0.458628
C	3.873149	-1.680064	0.957091
C	4.003114	-0.325577	1.215790
C	2.537138	2.846603	0.495466
C	1.228043	2.671344	0.927667
C	2.927653	4.026896	-0.120061
C	0.305482	3.686501	0.721322
C	1.998044	5.040704	-0.305173
C	0.683136	4.873144	0.105896
H	-2.326240	-0.566881	-1.069493
H	-2.300619	-3.417492	0.137195
H	-3.543356	-0.954768	2.505463
H	-2.345921	-2.175662	2.933468
H	-3.683193	-2.588946	1.864747
H	-0.287381	-0.788294	1.920595
H	-1.534095	0.453375	1.873992
H	-0.609134	0.095007	0.427411
H	-4.466983	-2.665680	-0.739571
H	-7.229742	-0.715725	-0.197754
H	-6.703452	-2.162942	-1.062583
H	-6.941753	-0.639787	-1.922341
H	-5.495442	1.184716	0.220144
H	-5.213387	1.307977	-1.502023
H	-3.858633	1.019837	-0.408546
H	1.328640	-0.988773	-2.693207
H	1.576345	-2.668216	-2.217387
H	1.868355	0.854397	-1.147193
H	2.918216	-3.193154	-0.223955
H	4.443920	-2.389789	1.541830
H	4.670906	0.027997	1.991444
H	0.927034	1.757985	1.425423
H	3.953233	4.152076	-0.444524
H	-0.715544	3.547320	1.053203
H	2.306030	5.962432	-0.781858
H	-0.040892	5.662600	-0.046824

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	1.435932
O1	C10	1.328355
O2	C10	1.209575
O3	C18	1.364461
O3	C21	1.368280
C4	C6	1.521233
C4	C7	1.508517
C4	C5	1.502261
C4	C8	1.510048
C5	C6	1.506110
C5	C9	1.485456
C5	H27	1.085873
C6	H28	1.085490
C6	C10	1.476821
C7	H30	1.092105
C7	H29	1.092615
C7	H31	1.089902
C8	H32	1.092589
C8	H34	1.088019
C8	H33	1.092365
C9	H35	1.086557
C9	C11	1.335765
C11	C13	1.497522
C11	C12	1.498219
C12	H37	1.090202
C12	H36	1.093320
C12	H38	1.093537
C13	H41	1.089159
C13	H40	1.093483
C13	H39	1.093499
C14	H42	1.089153
C14	C15	1.502115
C14	H43	1.090301
C15	C16	1.392679
C15	C17	1.390371
C16	C18	1.388164
C16	H44	1.083899
C17	H45	1.081847
C17	C19	1.387988
C18	C20	1.389435
C19	C20	1.385082
C19	H46	1.082316
C20	H47	1.082866
C21	C22	1.389692
C21	C23	1.387252
C22	C24	1.387170
C22	H48	1.082863
C23	H49	1.082941
C23	C25	1.387893
C24	C26	1.389062
C24	H50	1.082594
C25	H51	1.082435
C25	C26	1.387817
C26	H52	1.082026

Solvation input


CPCM Dielectric	-0.02506670Eh
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	-1117.86692819	Eh
Nuclear Repulsion	2272.29634616	Eh
Electronic Energy	-3390.16327434	Eh
One Electron Energy	-6033.61195017	Eh
Two Electron Energy	2643.44867583	Eh
Potential Energy	-2230.67220226	Eh
Kinetic Energy	1112.80527408	Eh
Virial Ratio	2.00454855
Dispersion correction	-0.026578364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.11134	30.11703	-0.99431
y	0.30662	1.04818	1.35480
z	2.94025	-3.13349	-0.19324
μ [Debye]			4.29968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86692819	Eh
Final Single Point Energy	-1117.89350655
CPCM Dielectric	-0.0250667	Eh
Nuclear Repulsion	2272.29634616	Eh
Dispersion correction	-0.026578364	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License