Phenothrin_RS_CONF84_octanol

Title:	Phenothrin_RS_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462319
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_CONF84_octanol
O	-1.683424	0.987434	-0.597913
O	-3.829015	1.550805	-0.764331
O	3.240321	0.732038	0.299759
C	-2.584328	-1.935456	-0.801190
C	-2.567767	-1.618294	0.654586
C	-3.321003	-0.701395	-0.306868
C	-3.486982	-3.056470	-1.262987
C	-1.319822	-1.835426	-1.617831
C	-1.323131	-1.236151	1.370475
C	-2.979516	0.706758	-0.579022
C	-1.239308	-0.353300	2.368297
C	0.059903	-0.085497	3.063537
C	-2.401160	0.451226	2.862521
C	-1.307007	2.339705	-0.821877
C	0.189389	2.462242	-0.772068
C	1.010697	1.463658	-0.265224
C	0.753009	3.654251	-1.222416
C	2.388103	1.659936	-0.229257
C	2.123176	3.842492	-1.163238
C	2.953697	2.843742	-0.675670
C	3.005201	-0.605687	0.140909
C	2.599053	-1.147489	-1.072934
C	3.253865	-1.424227	1.233952
C	2.428643	-2.520549	-1.177486
C	3.088356	-2.796528	1.111886
C	2.668828	-3.350123	-0.089855
H	-3.256707	-2.207304	1.256286
H	-4.398405	-0.815875	-0.272788
H	-4.391374	-3.128374	-0.657383
H	-2.970398	-4.016679	-1.199970
H	-3.792635	-2.912493	-2.301358
H	-0.605937	-1.103864	-1.249798
H	-1.548067	-1.586024	-2.656042
H	-0.817206	-2.805103	-1.618947
H	-0.419923	-1.766558	1.077671
H	0.871721	-0.697423	2.670427
H	-0.020113	-0.282447	4.136150
H	0.350502	0.964180	2.964018
H	-2.210147	1.520829	2.737801
H	-2.552460	0.292968	3.933773
H	-3.337453	0.216508	2.359384
H	-1.755876	2.984921	-0.060974
H	-1.673956	2.680569	-1.793677
H	0.588145	0.539301	0.106800
H	0.116919	4.436567	-1.619168
H	2.555162	4.770811	-1.513884
H	4.026848	2.981947	-0.638655
H	2.420394	-0.513154	-1.932252
H	3.578285	-0.988248	2.170630
H	2.113452	-2.942805	-2.123005
H	3.283395	-3.432493	1.965720
H	2.536480	-4.420128	-0.181063

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	1.421438
O1	C10	1.326269
O2	C10	1.211777
O3	C18	1.366429
O3	C21	1.367488
C4	C5	1.490017
C4	C8	1.508603
C4	C7	1.511527
C4	C6	1.519852
C5	C9	1.485816
C5	H27	1.087940
C5	C6	1.527240
C6	H28	1.084003
C6	C10	1.474305
C7	H30	1.092168
C7	H31	1.091956
C7	H29	1.090803
C8	H32	1.086399
C8	H34	1.092199
C8	H33	1.091870
C9	H35	1.087589
C9	C11	1.334954
C11	C13	1.497137
C11	C12	1.497674
C12	H37	1.093476
C12	H38	1.093697
C12	H36	1.089971
C13	H39	1.093660
C13	H40	1.093398
C13	H41	1.088524
C14	H42	1.093965
C14	H43	1.093268
C14	C15	1.502231
C15	C17	1.393329
C15	C16	1.388743
C16	C18	1.391785
C16	H44	1.082307
C17	C19	1.384303
C17	H45	1.083532
C18	C20	1.385849
C19	H46	1.082285
C19	C20	1.387440
C20	H47	1.082647
C21	C23	1.388015
C21	C22	1.389935
C22	C24	1.387539
C22	H48	1.082925
C23	H49	1.082909
C23	C25	1.387625
C24	H50	1.082429
C24	C26	1.388821
C25	H51	1.082370
C25	C26	1.388039
C26	H52	1.082010

Solvation input


CPCM Dielectric	-0.02437359Eh
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	-1117.86395364	Eh
Nuclear Repulsion	2398.35475186	Eh
Electronic Energy	-3516.21870549	Eh
One Electron Energy	-6285.69023691	Eh
Two Electron Energy	2769.47153142	Eh
Potential Energy	-2230.66038601	Eh
Kinetic Energy	1112.79643238	Eh
Virial Ratio	2.00455386
Dispersion correction	-0.031544185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.65738	11.18760	0.53022
y	-11.49884	10.65580	-0.84304
z	5.36813	-5.28894	0.07919
μ [Debye]			2.53941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86395364	Eh
Final Single Point Energy	-1117.89549782
CPCM Dielectric	-0.02437359	Eh
Nuclear Repulsion	2398.35475186	Eh
Dispersion correction	-0.031544185	Eh

Report data

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