Phenothrin_RS_CONF815_octanol

Title:	Phenothrin_RS_CONF815_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462317
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_RS_CONF815_octanol
O	-1.401279	1.646685	0.750083
O	-1.573467	-0.560398	0.468003
O	3.474789	-0.562755	-1.986989
C	-4.505710	0.079347	-0.405691
C	-4.565681	-0.177912	1.058799
C	-3.542089	0.816581	0.511057
C	-5.592072	0.943654	-1.002387
C	-4.012676	-0.982481	-1.357077
C	-4.173678	-1.476877	1.660996
C	-2.102314	0.520177	0.563844
C	-3.665474	-1.629435	2.885837
C	-3.329314	-2.984451	3.428217
C	-3.355445	-0.481807	3.796597
C	0.017438	1.536264	0.782960
C	0.614863	1.240511	-0.565565
C	1.760879	0.459548	-0.636029
C	0.068722	1.770484	-1.731339
C	2.369038	0.231581	-1.864270
C	0.668708	1.509923	-2.953710
C	1.826531	0.749677	-3.029993
C	4.504544	-0.456532	-1.094452
C	5.182729	-1.625543	-0.776569
C	4.909962	0.762921	-0.564419
C	6.272584	-1.572092	0.079877
C	5.994456	0.798450	0.300060
C	6.680710	-0.363384	0.626886
H	-5.373779	0.330643	1.579215
H	-3.777465	1.861135	0.678975
H	-5.243990	1.444277	-1.908117
H	-5.931965	1.712765	-0.307267
H	-6.459008	0.336629	-1.272004
H	-3.285122	-1.663033	-0.924103
H	-3.556444	-0.525888	-2.237674
H	-4.857473	-1.582494	-1.702013
H	-4.347416	-2.365321	1.060462
H	-3.550591	-3.779856	2.716503
H	-3.883422	-3.191173	4.347841
H	-2.268795	-3.049436	3.686373
H	-2.278910	-0.418251	3.979765
H	-3.824328	-0.622074	4.774091
H	-3.682072	0.480469	3.406093
H	0.334242	0.793580	1.518762
H	0.359304	2.510265	1.136293
H	2.172007	0.026512	0.268801
H	-0.824197	2.381493	-1.694970
H	0.238228	1.914133	-3.860801
H	2.301057	0.554401	-3.983394
H	4.859485	-2.568130	-1.200606
H	4.394120	1.679925	-0.820194
H	6.800506	-2.485182	0.323288
H	6.307727	1.748490	0.713574
H	7.527110	-0.326193	1.299929

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	1.423387
O1	C10	1.339834
O2	C10	1.206858
O3	C21	1.366858
O3	C18	1.367009
C4	C6	1.520693
C4	C7	1.511044
C4	C5	1.488123
C4	C8	1.508541
C5	H27	1.087421
C5	C6	1.528652
C5	C9	1.484459
C6	C10	1.470916
C6	H28	1.083832
C7	H29	1.091848
C7	H30	1.090986
C7	H31	1.092131
C8	H33	1.091822
C8	H34	1.092098
C8	H32	1.086256
C9	C11	1.334834
C9	H35	1.086351
C11	C13	1.497549
C11	C12	1.497748
C12	H36	1.090032
C12	H38	1.093420
C12	H37	1.093379
C13	H41	1.088648
C13	H39	1.093854
C13	H40	1.093170
C14	H43	1.091052
C14	H42	1.092405
C14	C15	1.504296
C15	C17	1.392182
C15	C16	1.388604
C16	H44	1.084096
C16	C18	1.389389
C17	H45	1.082571
C17	C19	1.386386
C18	C20	1.386235
C19	C20	1.387208
C19	H46	1.082364
C20	H47	1.082719
C21	C22	1.388370
C21	C23	1.390095
C22	H48	1.082942
C22	C24	1.387134
C23	C25	1.387340
C23	H49	1.082779
C24	C26	1.388078
C24	H50	1.082443
C25	H51	1.082455
C25	C26	1.388387
C26	H52	1.082018

Solvation input


CPCM Dielectric	-0.02700539Eh
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	-1117.86634732	Eh
Nuclear Repulsion	2219.97371191	Eh
Electronic Energy	-3337.84005923	Eh
One Electron Energy	-5930.11454400	Eh
Two Electron Energy	2592.27448476	Eh
Potential Energy	-2230.67726871	Eh
Kinetic Energy	1112.81092139	Eh
Virial Ratio	2.00454293
Dispersion correction	-0.024488170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.41961	25.98273	-0.43688
y	-4.46663	5.63047	1.16384
z	11.13539	-10.48521	0.65018
μ [Debye]			3.56587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86634732	Eh
Final Single Point Energy	-1117.89083549
CPCM Dielectric	-0.02700539	Eh
Nuclear Repulsion	2219.97371191	Eh
Dispersion correction	-0.024488170	Eh

Report data

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