Phenothrin_RR_CONF72_octanol

Title:	Phenothrin_RR_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461869
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_CONF72_octanol
O	0.334803	-2.202163	-0.279918
O	-0.635204	-3.573264	-1.748893
O	2.701132	2.198725	-0.128557
C	-2.577613	-2.216165	0.930545
C	-2.117676	-0.897360	0.404038
C	-2.007674	-2.124218	-0.476674
C	-4.057408	-2.503777	1.004987
C	-1.786311	-2.878960	2.031151
C	-3.052924	0.202367	0.049716
C	-0.721355	-2.717098	-0.898496
C	-2.856098	1.072427	-0.944569
C	-3.819907	2.185677	-1.217801
C	-1.668603	1.024056	-1.854250
C	1.644883	-2.555392	-0.723063
C	2.575743	-1.459869	-0.291094
C	2.186546	-0.130450	-0.414865
C	3.841699	-1.761438	0.197092
C	3.046945	0.880285	-0.014509
C	4.708285	-0.739089	0.558229
C	4.313729	0.587014	0.469862
C	1.456835	2.619068	0.252699
C	0.760441	2.043348	1.310355
C	0.924790	3.701845	-0.434476
C	-0.478963	2.555998	1.665405
C	-0.310112	4.211729	-0.058477
C	-1.020440	3.640485	0.988416
H	-1.170597	-0.561311	0.819871
H	-2.753936	-2.217974	-1.258647
H	-4.241771	-3.579404	0.971982
H	-4.613539	-2.050568	0.183922
H	-4.478675	-2.127658	1.939912
H	-2.190935	-2.589565	3.003330
H	-0.732844	-2.604117	2.026320
H	-1.850415	-3.966924	1.961484
H	-3.933578	0.320542	0.675457
H	-4.647065	2.201066	-0.507897
H	-4.240559	2.103025	-2.223777
H	-3.318618	3.156531	-1.174357
H	-1.983602	0.956211	-2.899556
H	-1.003624	0.186883	-1.651132
H	-1.083816	1.944196	-1.769037
H	1.660111	-2.660301	-1.810699
H	1.941739	-3.514288	-0.292352
H	1.213290	0.121440	-0.818282
H	4.151380	-2.794214	0.299710
H	5.694789	-0.976823	0.934405
H	4.978791	1.385781	0.772790
H	1.172618	1.208423	1.862411
H	1.476731	4.143116	-1.255116
H	-1.019297	2.103994	2.487291
H	-0.719160	5.058264	-0.595040
H	-1.985868	4.036173	1.274931

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	1.327880
O1	C14	1.427395
O2	C10	1.209801
O3	C21	1.367596
O3	C18	1.367800
C4	C7	1.509323
C4	C8	1.508903
C4	C6	1.521036
C4	C5	1.492648
C5	C9	1.486483
C5	C6	1.514244
C5	H27	1.087568
C6	H28	1.084979
C6	C10	1.477856
C7	H31	1.092253
C7	H29	1.091812
C7	H30	1.090334
C8	H33	1.088740
C8	H32	1.092063
C8	H34	1.092075
C9	C11	1.335795
C9	H35	1.086770
C11	C12	1.497634
C11	C13	1.496664
C12	H38	1.093497
C12	H37	1.093511
C12	H36	1.090133
C13	H39	1.093843
C13	H41	1.093570
C13	H40	1.088261
C14	C15	1.501089
C14	H42	1.092790
C14	H43	1.092299
C15	C17	1.389933
C15	C16	1.390737
C16	H44	1.083246
C16	C18	1.386419
C17	H45	1.083079
C17	C19	1.388016
C18	C20	1.387575
C19	H46	1.082227
C19	C20	1.386374
C20	H47	1.082636
C21	C22	1.391062
C21	C23	1.388412
C22	H48	1.082477
C22	C24	1.387441
C23	H49	1.082963
C23	C25	1.387926
C24	C26	1.388389
C24	H50	1.082481
C25	H51	1.082516
C25	C26	1.388118
C26	H52	1.081994

Solvation input


CPCM Dielectric	-0.02521260Eh
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	-1117.86579986	Eh
Nuclear Repulsion	2367.94172025	Eh
Electronic Energy	-3485.80752011	Eh
One Electron Energy	-6224.72895161	Eh
Two Electron Energy	2738.92143150	Eh
Potential Energy	-2230.66993361	Eh
Kinetic Energy	1112.80413375	Eh
Virial Ratio	2.00454857
Dispersion correction	-0.030439079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.34278	22.16527	-0.17751
y	-0.65569	1.29117	0.63548
z	2.81955	-1.87937	0.94018
μ [Debye]			2.91951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86579986	Eh
Final Single Point Energy	-1117.89623894
CPCM Dielectric	-0.0252126	Eh
Nuclear Repulsion	2367.94172025	Eh
Dispersion correction	-0.030439079	Eh

Report data

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