Phenothrin_RR_CONF484_octanol

Title:	Phenothrin_RR_CONF484_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461819
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_CONF484_octanol
O	-0.310642	-2.149497	-1.212269
O	-1.635371	-0.360090	-1.030797
O	2.858604	2.844702	-0.558914
C	-2.957030	-2.338103	1.100104
C	-3.852424	-2.116486	-0.084699
C	-2.409642	-2.510645	-0.307193
C	-3.091386	-3.602287	1.913758
C	-2.560225	-1.141173	1.929095
C	-4.924063	-3.060219	-0.462335
C	-1.451982	-1.543171	-0.876259
C	-6.195949	-2.750763	-0.735667
C	-7.177313	-3.814679	-1.128023
C	-6.766612	-1.365399	-0.697836
C	0.740779	-1.337630	-1.728534
C	1.358676	-0.451113	-0.682376
C	1.839931	0.796329	-1.055910
C	1.505311	-0.876888	0.634775
C	2.457324	1.615734	-0.120817
C	2.106576	-0.041310	1.564016
C	2.584889	1.209326	1.201112
C	3.968972	3.442825	-0.028697
C	3.886388	4.799124	0.251596
C	5.158108	2.749529	0.163794
C	5.006031	5.467740	0.726406
C	6.265463	3.428095	0.651068
C	6.196642	4.785987	0.934299
H	-4.057065	-1.070445	-0.286189
H	-2.225881	-3.540799	-0.594370
H	-3.895258	-3.504061	2.646651
H	-2.168847	-3.802517	2.462408
H	-3.304930	-4.479962	1.304865
H	-3.268470	-1.013404	2.750446
H	-2.550157	-0.211042	1.364188
H	-1.570213	-1.277486	2.369957
H	-4.636207	-4.105702	-0.529150
H	-6.720771	-4.803567	-1.173189
H	-7.616227	-3.602952	-2.107033
H	-8.010908	-3.860603	-0.421841
H	-7.048798	-1.036026	-1.701021
H	-6.091254	-0.619867	-0.284223
H	-7.681739	-1.344727	-0.101789
H	0.393684	-0.749216	-2.580927
H	1.477461	-2.050194	-2.101932
H	1.729330	1.142210	-2.077360
H	1.148885	-1.850953	0.944870
H	2.205358	-0.365428	2.592020
H	3.041332	1.851908	1.943044
H	2.953843	5.326337	0.092962
H	5.227809	1.693772	-0.067150
H	4.940327	6.526456	0.941743
H	7.191591	2.888524	0.802288
H	7.066120	5.308530	1.310838

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	1.425182
O1	C10	1.335362
O2	C10	1.207143
O3	C21	1.368137
O3	C18	1.365034
C4	C8	1.509080
C4	C5	1.501533
C4	C7	1.509386
C4	C6	1.519832
C5	H27	1.084748
C5	C9	1.477041
C5	C6	1.512113
C6	H28	1.085106
C6	C10	1.475451
C7	H30	1.091873
C7	H29	1.092241
C7	H31	1.089342
C8	H33	1.088285
C8	H34	1.092275
C8	H32	1.092041
C9	C11	1.337224
C9	H35	1.086444
C11	C12	1.499645
C11	C13	1.498773
C12	H37	1.093588
C12	H36	1.090124
C12	H38	1.093473
C13	H41	1.092317
C13	H39	1.092930
C13	H40	1.087659
C14	H43	1.090813
C14	H42	1.092373
C14	C15	1.504046
C15	C16	1.388253
C15	C17	1.392003
C16	C18	1.388163
C16	H44	1.084079
C17	C19	1.386795
C17	H45	1.082590
C18	C20	1.388862
C19	C20	1.387290
C19	H46	1.082406
C20	H47	1.082458
C21	C23	1.389876
C21	C22	1.387419
C22	C24	1.387837
C22	H48	1.082940
C23	H49	1.082966
C23	C25	1.387128
C24	C26	1.387646
C24	H50	1.082389
C25	C26	1.388822
C25	H51	1.082459
C26	H52	1.082047

Solvation input


CPCM Dielectric	-0.02674444Eh
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	-1117.87056401	Eh
Nuclear Repulsion	2151.36093758	Eh
Electronic Energy	-3269.23150159	Eh
One Electron Energy	-5792.53255408	Eh
Two Electron Energy	2523.30105249	Eh
Potential Energy	-2230.67110957	Eh
Kinetic Energy	1112.80054556	Eh
Virial Ratio	2.00455609
Dispersion correction	-0.023353473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.46781	31.83290	0.36509
y	-17.59561	16.55781	-1.03780
z	6.94574	-6.31186	0.63389
μ [Debye]			3.22731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87056401	Eh
Final Single Point Energy	-1117.89391748
CPCM Dielectric	-0.02674444	Eh
Nuclear Repulsion	2151.36093758	Eh
Dispersion correction	-0.023353473	Eh

Report data

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