Phenothrin_RS_CONF506_octanol

Title:	Phenothrin_RS_CONF506_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405950
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_CONF506_octanol
O	-1.240057	2.018958	0.630331
O	-1.144491	-0.200008	0.832652
O	3.262910	-0.784060	-1.959558
C	-4.113015	0.000870	-0.178863
C	-4.216436	-0.101488	1.311207
C	-3.268190	0.921360	0.687661
C	-5.254242	0.678416	-0.899531
C	-3.481378	-1.102087	-0.991265
C	-3.758292	-1.270555	2.086096
C	-1.800237	0.809557	0.735825
C	-4.387525	-1.805503	3.139720
C	-3.811182	-2.998076	3.843932
C	-5.672435	-1.309844	3.730720
C	0.186445	2.080857	0.575709
C	0.731442	1.559577	-0.724869
C	1.762037	0.629940	-0.720964
C	0.215212	2.011764	-1.937362
C	2.283179	0.170576	-1.924717
C	0.729821	1.530615	-3.130296
C	1.771914	0.613426	-3.133685
C	4.383883	-0.638144	-1.190881
C	4.951673	-1.797825	-0.680072
C	4.977593	0.598318	-0.965946
C	6.123227	-1.717840	0.058279
C	6.144051	0.662887	-0.216697
C	6.722160	-0.488800	0.299246
H	-5.093123	0.388569	1.719272
H	-3.619412	1.945643	0.734068
H	-4.917099	1.120321	-1.839581
H	-5.700786	1.472801	-0.299926
H	-6.040908	-0.041528	-1.134860
H	-3.043759	-0.700381	-1.907532
H	-4.249464	-1.820413	-1.284717
H	-2.704105	-1.655193	-0.471465
H	-2.835046	-1.741654	1.773155
H	-2.867248	-3.321704	3.405216
H	-4.503073	-3.844427	3.816895
H	-3.633148	-2.780986	4.900955
H	-6.142572	-0.505720	3.167600
H	-5.511830	-0.949211	4.751000
H	-6.397340	-2.125035	3.804781
H	0.630885	1.558201	1.425073
H	0.415070	3.141339	0.685334
H	2.149337	0.258596	0.221082
H	-0.587835	2.738472	-1.953481
H	0.327424	1.880519	-4.072048
H	2.180950	0.242228	-4.064840
H	4.479492	-2.754952	-0.864054
H	4.546849	1.504907	-1.372319
H	6.563479	-2.624172	0.453895
H	6.606264	1.626375	-0.043636
H	7.633284	-0.429256	0.879853

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	1.337005
O1	C14	1.428889
O2	C10	1.207725
O3	C21	1.367017
O3	C18	1.368363
C4	C6	1.520492
C4	C7	1.510242
C4	C5	1.497158
C4	C8	1.508468
C5	C6	1.527808
C5	H27	1.084091
C5	C9	1.475489
C6	H28	1.083820
C6	C10	1.472992
C7	H29	1.092080
C7	H30	1.090860
C7	H31	1.092036
C8	H32	1.091981
C8	H34	1.086403
C8	H33	1.091816
C9	C11	1.338741
C9	H35	1.082705
C11	C12	1.500105
C11	C13	1.498650
C12	H36	1.090054
C12	H37	1.093505
C12	H38	1.093674
C13	H40	1.093993
C13	H41	1.093393
C13	H39	1.088461
C14	H42	1.091840
C14	H43	1.090371
C14	C15	1.503415
C15	C16	1.387936
C15	C17	1.393236
C16	C18	1.389829
C16	H44	1.084135
C17	C19	1.385431
C17	H45	1.083166
C18	C20	1.385320
C19	C20	1.388238
C19	H46	1.082244
C20	H47	1.082658
C21	C22	1.388586
C21	C23	1.389937
C22	C24	1.387119
C22	H48	1.083003
C23	H49	1.082859
C23	C25	1.387864
C24	H50	1.082484
C24	C26	1.388281
C25	H51	1.082543
C25	C26	1.388089
C26	H52	1.082034

Solvation input


CPCM Dielectric	-0.02582898Eh
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	-1117.86739896	Eh
Nuclear Repulsion	2194.98062856	Eh
Electronic Energy	-3312.84802752	Eh
One Electron Energy	-5880.12246807	Eh
Two Electron Energy	2567.27444055	Eh
Potential Energy	-2230.66566563	Eh
Kinetic Energy	1112.79826667	Eh
Virial Ratio	2.00455530
Dispersion correction	-0.023337136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.03316	29.36282	-0.67034
y	-6.77037	7.91699	1.14662
z	11.52416	-11.31158	0.21258
μ [Debye]			3.41896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86739896	Eh
Final Single Point Energy	-1117.8907361
CPCM Dielectric	-0.02582898	Eh
Nuclear Repulsion	2194.98062856	Eh
Dispersion correction	-0.023337136	Eh

Report data

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