Phenothrin_RR_CONF994_octanol

Title:	Phenothrin_RR_CONF994_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461899
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_CONF994_octanol
O	0.292755	-2.098401	-0.148021
O	-0.469554	-4.035598	0.650704
O	3.151854	2.092182	0.488515
C	-2.484624	-1.168294	1.036891
C	-2.333984	-0.975483	-0.446759
C	-2.029372	-2.324646	0.163750
C	-3.863408	-1.286889	1.639810
C	-1.505326	-0.469717	1.948764
C	-3.496339	-0.853397	-1.349368
C	-0.674977	-2.911287	0.253825
C	-3.706824	0.104477	-2.257806
C	-4.931394	0.079092	-3.123130
C	-2.792144	1.264626	-2.508415
C	1.648495	-2.545247	-0.014524
C	2.526401	-1.402890	-0.428252
C	2.425503	-0.188619	0.243999
C	3.434276	-1.539349	-1.470299
C	3.210305	0.884709	-0.147511
C	4.236989	-0.465355	-1.834509
C	4.123567	0.753345	-1.186555
C	1.941195	2.536143	0.955246
C	0.823260	2.582228	0.129981
C	1.875483	2.984546	2.265050
C	-0.368379	3.084167	0.631203
C	0.678628	3.494512	2.751008
C	-0.446532	3.543028	1.940476
H	-1.463721	-0.391733	-0.724896
H	-2.783293	-3.092436	0.021477
H	-4.309205	-0.298900	1.774417
H	-3.810870	-1.760204	2.622456
H	-4.546243	-1.877424	1.030093
H	-0.543424	-0.272505	1.479328
H	-1.324917	-1.053993	2.853981
H	-1.913884	0.494198	2.259385
H	-4.246838	-1.634510	-1.263784
H	-5.578260	-0.768672	-2.896899
H	-4.662820	0.022584	-4.181739
H	-5.519674	0.992923	-3.003224
H	-1.910556	1.278043	-1.870010
H	-3.323395	2.207768	-2.354853
H	-2.450830	1.271492	-3.546736
H	1.822611	-3.419136	-0.645370
H	1.842388	-2.832385	1.021987
H	1.736370	-0.085581	1.074002
H	3.514926	-2.480351	-1.999937
H	4.944911	-0.572426	-2.646071
H	4.734625	1.597339	-1.481169
H	0.880120	2.235258	-0.894632
H	2.753558	2.938105	2.896992
H	-1.239638	3.122032	-0.010530
H	0.628174	3.847403	3.773005
H	-1.378094	3.937500	2.324523

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	1.433710
O1	C10	1.326186
O2	C10	1.209871
O3	C21	1.371362
O3	C18	1.365993
C4	C8	1.509486
C4	C7	1.509510
C4	C5	1.503691
C4	C6	1.518809
C5	H27	1.084196
C5	C6	1.511870
C5	C9	1.476712
C6	C10	1.478732
C6	H28	1.085422
C7	H30	1.091962
C7	H31	1.089381
C7	H29	1.092235
C8	H32	1.088356
C8	H33	1.092403
C8	H34	1.092034
C9	H35	1.086605
C9	C11	1.336819
C11	C12	1.499667
C11	C13	1.498463
C12	H38	1.093407
C12	H37	1.093608
C12	H36	1.090101
C13	H40	1.093310
C13	H41	1.093002
C13	H39	1.088549
C14	H43	1.092885
C14	H42	1.091772
C14	C15	1.498956
C15	C17	1.388784
C15	C16	1.391602
C16	H44	1.083709
C16	C18	1.386083
C17	H45	1.082823
C17	C19	1.389410
C18	C20	1.389574
C19	C20	1.384897
C19	H46	1.082243
C20	H47	1.082827
C21	C23	1.385991
C21	C22	1.390311
C22	C24	1.386784
C22	H48	1.083260
C23	C25	1.388770
C23	H49	1.082831
C24	C26	1.389553
C24	H50	1.082750
C25	H51	1.082384
C25	C26	1.387552
C26	H52	1.082085

Solvation input


CPCM Dielectric	-0.02709809Eh
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	-1117.86871615	Eh
Nuclear Repulsion	2308.86945753	Eh
Electronic Energy	-3426.73817367	Eh
One Electron Energy	-6106.42311982	Eh
Two Electron Energy	2679.68494614	Eh
Potential Energy	-2230.66930571	Eh
Kinetic Energy	1112.80058957	Eh
Virial Ratio	2.00455439
Dispersion correction	-0.027073344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.27281	25.80252	-0.47029
y	3.06581	-1.84692	1.21889
z	-4.22361	3.88165	-0.34197
μ [Debye]			3.43266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86871615	Eh
Final Single Point Energy	-1117.89578949
CPCM Dielectric	-0.02709809	Eh
Nuclear Repulsion	2308.86945753	Eh
Dispersion correction	-0.027073344	Eh

Report data

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