Phenothrin_RR_CONF1197_octanol

Title:	Phenothrin_RR_CONF1197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461694
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_CONF1197_octanol
O	-0.159425	-1.586397	0.331473
O	-1.190481	-3.142221	1.553627
O	2.364918	2.544166	-0.637693
C	-3.230353	-2.898978	-0.871577
C	-3.795777	-2.283434	0.373474
C	-2.413974	-1.886546	-0.083188
C	-3.740159	-2.428145	-2.211053
C	-2.860170	-4.360841	-0.853334
C	-4.886316	-1.278028	0.334154
C	-1.227887	-2.291643	0.695888
C	-6.167771	-1.518751	0.624681
C	-7.192276	-0.426449	0.578642
C	-6.696483	-2.864990	1.013240
C	1.072650	-1.832823	1.009495
C	2.104596	-0.906551	0.437167
C	1.794928	0.425102	0.179204
C	3.394110	-1.366806	0.199914
C	2.762952	1.273653	-0.333933
C	4.359499	-0.502678	-0.298961
C	4.053844	0.819116	-0.579206
C	3.211803	3.599267	-0.433982
C	3.256851	4.576021	-1.418343
C	3.953394	3.733144	0.733592
C	4.047197	5.700432	-1.228070
C	4.747021	4.857717	0.905363
C	4.798814	5.844474	-0.070426
H	-3.807295	-2.952483	1.229113
H	-2.321796	-0.914719	-0.557200
H	-3.956945	-1.360221	-2.226926
H	-4.660263	-2.954078	-2.475483
H	-3.007791	-2.628320	-2.995685
H	-3.710475	-4.958008	-1.189433
H	-2.583301	-4.721115	0.135385
H	-2.028926	-4.565338	-1.531706
H	-4.608192	-0.268037	0.046041
H	-7.674520	-0.298258	1.551562
H	-7.989703	-0.664579	-0.130524
H	-6.760482	0.532076	0.290448
H	-7.505637	-3.165215	0.342140
H	-7.125863	-2.840866	2.018525
H	-5.943106	-3.650748	0.990363
H	1.379971	-2.872821	0.879674
H	0.949103	-1.653652	2.081516
H	0.800897	0.813012	0.366486
H	3.645124	-2.402107	0.395136
H	5.360321	-0.867126	-0.490905
H	4.808237	1.477044	-0.991667
H	2.671476	4.457546	-2.321711
H	3.910845	2.975438	1.506326
H	4.079237	6.463078	-1.995587
H	5.324838	4.963079	1.814579
H	5.418881	6.719584	0.072377

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	1.427742
O1	C10	1.331083
O2	C10	1.208552
O3	C21	1.368192
O3	C18	1.365615
C4	C7	1.508569
C4	C8	1.508115
C4	C6	1.520872
C4	C5	1.499584
C5	C9	1.483800
C5	C6	1.508456
C5	H27	1.086222
C6	H28	1.085187
C6	C10	1.475759
C7	H29	1.089821
C7	H31	1.091824
C7	H30	1.092300
C8	H33	1.088126
C8	H34	1.092234
C8	H32	1.092057
C9	C11	1.335844
C9	H35	1.086482
C11	C12	1.498284
C11	C13	1.497623
C12	H36	1.093419
C12	H37	1.093395
C12	H38	1.090079
C13	H41	1.088814
C13	H40	1.093411
C13	H39	1.093271
C14	H42	1.092198
C14	H43	1.093890
C14	C15	1.500151
C15	C16	1.391308
C15	C17	1.389593
C16	H44	1.083350
C16	C18	1.385792
C17	C19	1.388369
C17	H45	1.083036
C18	C20	1.390383
C19	C20	1.385316
C19	H46	1.082271
C20	H47	1.082637
C21	C22	1.387460
C21	C23	1.389644
C22	C24	1.387498
C22	H48	1.082947
C23	C25	1.387088
C23	H49	1.083073
C24	C26	1.387738
C24	H50	1.082468
C25	C26	1.388717
C25	H51	1.082427
C26	H52	1.081986

Solvation input


CPCM Dielectric	-0.02486578Eh
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	-1117.87023088	Eh
Nuclear Repulsion	2116.87519257	Eh
Electronic Energy	-3234.74542345	Eh
One Electron Energy	-5723.11429955	Eh
Two Electron Energy	2488.36887610	Eh
Potential Energy	-2230.67924457	Eh
Kinetic Energy	1112.80901369	Eh
Virial Ratio	2.00454815
Dispersion correction	-0.022249643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.91223	33.20623	0.29399
y	-14.24123	14.70572	0.46449
z	-3.05278	2.51734	-0.53543
μ [Debye]			1.95053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87023088	Eh
Final Single Point Energy	-1117.89248052
CPCM Dielectric	-0.02486578	Eh
Nuclear Repulsion	2116.87519257	Eh
Dispersion correction	-0.022249643	Eh

Report data

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