Phenothrin_RS_CONF354_octanol

Title:	Phenothrin_RS_CONF354_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405982
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF354_octanol
O	-2.170524	1.095935	-0.704309
O	-4.096075	2.168029	-1.031382
O	2.570201	-0.571632	-1.241229
C	-4.013788	-1.379092	-0.362820
C	-3.492833	-0.951554	0.967495
C	-4.155821	0.076435	0.057723
C	-5.305708	-2.160589	-0.395988
C	-3.061216	-1.776913	-1.463395
C	-2.043559	-0.983679	1.294794
C	-3.485734	1.209254	-0.610808
C	-1.403721	-0.130170	2.095931
C	0.062187	-0.273522	2.368152
C	-2.060434	1.050597	2.738839
C	-1.426276	2.160166	-1.303653
C	0.010357	1.967779	-0.916445
C	0.665741	0.778790	-1.219825
C	0.691685	2.970970	-0.238067
C	1.993849	0.604316	-0.859814
C	2.024796	2.792081	0.106258
C	2.688258	1.615818	-0.203176
C	3.615275	-1.112994	-0.543191
C	3.617751	-1.198950	0.844037
C	4.658690	-1.647106	-1.285878
C	4.681130	-1.820416	1.482100
C	5.710572	-2.275630	-0.634687
C	5.730003	-2.361176	0.750352
H	-4.138247	-1.206512	1.805442
H	-5.164362	0.353708	0.343504
H	-5.981665	-1.865195	0.407616
H	-5.110985	-3.229887	-0.287746
H	-5.830643	-2.013878	-1.342384
H	-3.494023	-1.562341	-2.442742
H	-2.878506	-2.852716	-1.419284
H	-2.092976	-1.285077	-1.414443
H	-1.474274	-1.801153	0.859981
H	0.261864	-0.370811	3.438801
H	0.608573	0.612894	2.031801
H	0.486360	-1.143472	1.866760
H	-3.127726	1.115074	2.533725
H	-1.596377	1.981244	2.399638
H	-1.931171	1.024458	3.824119
H	-1.785894	3.129325	-0.954746
H	-1.552773	2.125309	-2.389151
H	0.151256	-0.017981	-1.745118
H	0.184874	3.893046	0.018208
H	2.558174	3.579761	0.622394
H	3.730783	1.499287	0.063330
H	2.800468	-0.793359	1.427031
H	4.641802	-1.577404	-2.366412
H	4.681696	-1.887284	2.562479
H	6.520789	-2.694731	-1.217352
H	6.553927	-2.847102	1.256068

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	1.323390
O1	C14	1.430282
O2	C10	1.211878
O3	C18	1.364006
O3	C21	1.368397
C4	C5	1.491282
C4	C8	1.508947
C4	C7	1.510263
C4	C6	1.521706
C5	C9	1.486120
C5	H27	1.087988
C5	C6	1.524467
C6	H28	1.084300
C6	C10	1.476221
C7	H31	1.092129
C7	H29	1.090851
C7	H30	1.092260
C8	H34	1.087101
C8	H33	1.092099
C8	H32	1.092009
C9	C11	1.334051
C9	H35	1.086928
C11	C13	1.496266
C11	C12	1.497845
C12	H37	1.094259
C12	H36	1.093447
C12	H38	1.090014
C13	H40	1.093851
C13	H41	1.093263
C13	H39	1.088734
C14	C15	1.500286
C14	H42	1.091023
C14	H43	1.093399
C15	C17	1.389531
C15	C16	1.391137
C16	H44	1.084192
C16	C18	1.387054
C17	H45	1.082940
C17	C19	1.388433
C18	C20	1.391587
C19	H46	1.082279
C19	C20	1.385470
C20	H47	1.082342
C21	C22	1.389891
C21	C23	1.387651
C22	C24	1.387126
C22	H48	1.082745
C23	C25	1.387641
C23	H49	1.082911
C24	H50	1.082447
C24	C26	1.388528
C25	C26	1.387814
C25	H51	1.082403
C26	H52	1.082000

Solvation input


CPCM Dielectric	-0.02596936Eh
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	-1117.86274557	Eh
Nuclear Repulsion	2317.76960661	Eh
Electronic Energy	-3435.63235217	Eh
One Electron Energy	-6124.66291121	Eh
Two Electron Energy	2689.03055904	Eh
Potential Energy	-2230.66984025	Eh
Kinetic Energy	1112.80709469	Eh
Virial Ratio	2.00454315
Dispersion correction	-0.029221728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.97022	13.18728	1.21707
y	-7.38025	6.73097	-0.64928
z	9.61864	-8.77865	0.83999
μ [Debye]			4.10514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86274557	Eh
Final Single Point Energy	-1117.89196729
CPCM Dielectric	-0.02596936	Eh
Nuclear Repulsion	2317.76960661	Eh
Dispersion correction	-0.029221728	Eh

Report data

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