Phenothrin_RR_CONF27_octanol

Title:	Phenothrin_RR_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461764
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_CONF27_octanol
O	0.667230	-2.245274	-1.337184
O	0.162115	-2.494401	0.823688
O	3.062334	2.106749	-0.090977
C	-2.779857	-2.482093	-0.310264
C	-2.460961	-1.139984	0.276646
C	-1.510729	-1.759637	-0.728100
C	-3.849697	-2.590948	-1.368989
C	-2.714518	-3.693258	0.587402
C	-3.180410	0.094878	-0.103399
C	-0.172547	-2.204102	-0.299599
C	-3.818271	0.925701	0.726766
C	-4.463481	2.177556	0.212286
C	-3.934810	0.723110	2.206750
C	2.024006	-2.596888	-1.074148
C	2.755277	-1.538333	-0.295949
C	2.534900	-0.192030	-0.562650
C	3.683604	-1.906553	0.670956
C	3.226113	0.771740	0.158436
C	4.389751	-0.933851	1.362922
C	4.157751	0.411500	1.121231
C	1.808272	2.635748	-0.219415
C	1.673130	3.717096	-1.080727
C	0.718536	2.172747	0.509684
C	0.440585	4.339974	-1.209802
C	-0.509665	2.802133	0.363544
C	-0.657929	3.883895	-0.493483
H	-2.107813	-1.182216	1.302021
H	-1.539267	-1.339558	-1.727891
H	-3.849795	-1.748695	-2.059962
H	-4.838762	-2.642625	-0.908813
H	-3.712648	-3.499714	-1.958485
H	-2.415122	-4.582326	0.028149
H	-3.703208	-3.889225	1.007375
H	-2.026961	-3.573810	1.421553
H	-3.166634	0.349186	-1.159550
H	-4.299668	2.317802	-0.856280
H	-4.077226	3.059599	0.730987
H	-5.542497	2.167638	0.389635
H	-3.597473	-0.255652	2.543316
H	-4.973107	0.840090	2.527412
H	-3.360316	1.479564	2.749446
H	2.469699	-2.719615	-2.061919
H	2.083432	-3.561101	-0.564882
H	1.825091	0.108733	-1.324508
H	3.850697	-2.954685	0.886998
H	5.111546	-1.223559	2.115482
H	4.690867	1.175848	1.672469
H	2.531287	4.068745	-1.640139
H	0.816529	1.336504	1.190619
H	0.341165	5.183668	-1.880737
H	-1.355860	2.442370	0.934500
H	-1.620318	4.367581	-0.598142

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	1.335479
O1	C14	1.426065
O2	C10	1.207496
O3	C18	1.367947
O3	C21	1.367117
C4	C8	1.508971
C4	C5	1.499138
C4	C6	1.518952
C4	C7	1.509074
C5	H27	1.085307
C5	C6	1.515396
C5	C9	1.478826
C6	H28	1.084833
C6	C10	1.473734
C7	H31	1.091853
C7	H29	1.089419
C7	H30	1.092100
C8	H32	1.092174
C8	H33	1.091920
C8	H34	1.087571
C9	C11	1.336528
C9	H35	1.086424
C11	C13	1.498325
C11	C12	1.499375
C12	H36	1.090109
C12	H38	1.093539
C12	H37	1.093729
C13	H39	1.088599
C13	H41	1.093977
C13	H40	1.092963
C14	C15	1.503626
C14	H43	1.092058
C14	H42	1.090594
C15	C17	1.390066
C15	C16	1.390046
C16	H44	1.083843
C16	C18	1.388018
C17	H45	1.083132
C17	C19	1.386943
C18	C20	1.387334
C19	H46	1.082250
C19	C20	1.386437
C20	H47	1.082730
C21	C22	1.389041
C21	C23	1.390496
C22	C24	1.387013
C22	H48	1.083066
C23	H49	1.082856
C23	C25	1.387790
C24	C26	1.388472
C24	H50	1.082524
C25	C26	1.388051
C25	H51	1.082343
C26	H52	1.082173

Solvation input


CPCM Dielectric	-0.02556233Eh
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	-1117.87013376	Eh
Nuclear Repulsion	2315.09576575	Eh
Electronic Energy	-3432.96589951	Eh
One Electron Energy	-6119.90476349	Eh
Two Electron Energy	2686.93886399	Eh
Potential Energy	-2230.67761938	Eh
Kinetic Energy	1112.80748562	Eh
Virial Ratio	2.00454944
Dispersion correction	-0.026824349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.24936	29.40001	-0.84935
y	-3.84275	3.68626	-0.15649
z	2.68265	-3.34012	-0.65747
μ [Debye]			2.75893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87013376	Eh
Final Single Point Energy	-1117.8969581
CPCM Dielectric	-0.02556233	Eh
Nuclear Repulsion	2315.09576575	Eh
Dispersion correction	-0.026824349	Eh

Report data

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