Phenothrin_RR_CONF366_octanol

Title:	Phenothrin_RR_CONF366_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461792
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_CONF366_octanol
O	0.327917	-2.816569	0.248243
O	0.604806	-2.752224	-1.964196
O	2.223385	1.770288	1.400910
C	-2.673731	-2.673212	-0.221320
C	-2.148491	-1.278105	-0.063951
C	-1.520002	-2.216007	-1.091756
C	-3.974155	-2.906739	-0.955744
C	-2.475364	-3.652974	0.911270
C	-2.868685	-0.080265	-0.531854
C	-0.107906	-2.626445	-0.995138
C	-2.914316	1.111385	0.074877
C	-3.711178	2.237017	-0.513626
C	-2.231546	1.444951	1.366668
C	1.735077	-2.980970	0.440496
C	2.455072	-1.678541	0.238527
C	2.007377	-0.539374	0.903270
C	3.549101	-1.587016	-0.611253
C	2.656042	0.666063	0.709297
C	4.200216	-0.372793	-0.787233
C	3.754147	0.764992	-0.133864
C	1.414416	2.671680	0.774870
C	0.842341	2.458358	-0.473730
C	1.166526	3.851441	1.470165
C	0.027666	3.442038	-1.022350
C	0.350134	4.819468	0.909399
C	-0.223556	4.623366	-0.341308
H	-1.550360	-1.140542	0.829522
H	-1.794610	-2.016772	-2.121832
H	-4.037029	-3.943533	-1.292514
H	-4.090561	-2.273637	-1.834300
H	-4.825681	-2.722283	-0.297488
H	-2.301243	-4.663248	0.534732
H	-3.380919	-3.685555	1.520777
H	-1.653592	-3.392731	1.573307
H	-3.415685	-0.187944	-1.463863
H	-4.215951	1.949831	-1.436146
H	-3.072703	3.097918	-0.730643
H	-4.471045	2.588871	0.189916
H	-1.695338	2.393589	1.285413
H	-1.520116	0.690936	1.698176
H	-2.966984	1.575838	2.165829
H	2.134921	-3.761759	-0.208441
H	1.831821	-3.322565	1.471083
H	1.157590	-0.584104	1.574870
H	3.894774	-2.466661	-1.140108
H	5.055148	-0.309798	-1.447722
H	4.252169	1.716459	-0.273432
H	1.015596	1.543147	-1.024743
H	1.616169	4.006018	2.443357
H	-0.414845	3.271985	-1.995666
H	0.164349	5.735442	1.455748
H	-0.858332	5.383107	-0.777848

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	1.429716
O1	C10	1.331197
O2	C10	1.209484
O3	C21	1.363402
O3	C18	1.372892
C4	C5	1.498988
C4	C8	1.510643
C4	C7	1.511627
C4	C6	1.515845
C5	H27	1.083964
C5	C6	1.526775
C5	C9	1.473918
C6	H28	1.084509
C6	C10	1.473706
C7	H31	1.091981
C7	H29	1.091929
C7	H30	1.089141
C8	H33	1.092058
C8	H32	1.092132
C8	H34	1.086889
C9	H35	1.086022
C9	C11	1.337996
C11	C13	1.498721
C11	C12	1.499457
C12	H37	1.093571
C12	H36	1.090098
C12	H38	1.093696
C13	H39	1.092719
C13	H40	1.088379
C13	H41	1.093919
C14	C15	1.501834
C14	H43	1.090026
C14	H42	1.091158
C15	C16	1.392844
C15	C17	1.388309
C16	H44	1.084060
C16	C18	1.382559
C17	C19	1.388977
C17	H45	1.083029
C18	C20	1.387999
C19	H46	1.082184
C19	C20	1.385793
C20	H47	1.082956
C21	C23	1.391661
C21	C22	1.389884
C22	C24	1.390074
C22	H48	1.082240
C23	H49	1.083132
C23	C25	1.384930
C24	C26	1.386530
C24	H50	1.082626
C25	C26	1.389908
C25	H51	1.082599
C26	H52	1.081995

Solvation input


CPCM Dielectric	-0.02634440Eh
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	-1117.86781399	Eh
Nuclear Repulsion	2347.84818690	Eh
Electronic Energy	-3465.71600088	Eh
One Electron Energy	-6185.12002829	Eh
Two Electron Energy	2719.40402740	Eh
Potential Energy	-2230.67749014	Eh
Kinetic Energy	1112.80967615	Eh
Virial Ratio	2.00454538
Dispersion correction	-0.028766811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.71656	24.10480	-0.61176
y	-0.87307	0.92568	0.05261
z	0.90591	-0.17325	0.73266
μ [Debye]			2.42979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86781399	Eh
Final Single Point Energy	-1117.8965808
CPCM Dielectric	-0.0263444	Eh
Nuclear Repulsion	2347.8481869	Eh
Dispersion correction	-0.028766811	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License